/15H2O/14H2O/gas CONF15

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF15_orca
O	0.401334	-1.258084	-1.446270
H	1.463193	-1.660673	1.398215
H	2.306735	-1.479595	-1.713629
O	-2.195549	-2.228711	-1.461043
H	-2.563436	-3.018060	-1.861863
O	0.704589	1.160291	2.355087
H	0.793142	1.242327	3.307285
H	-2.193230	-2.380212	-0.472734
H	1.619883	1.333264	1.975916
O	0.534396	-1.379511	1.317486
H	0.504958	-0.497022	1.740761
O	3.233387	-1.276386	-1.503417
H	3.293281	-0.310764	-1.601362
O	3.099679	1.334917	1.392299
H	3.369667	0.402471	1.420296
H	3.084556	1.556386	0.439926
O	-3.532909	0.269928	-1.292347
H	-3.119853	-0.576031	-1.537854
H	-3.708870	0.179483	-0.340258
O	3.323717	-1.519651	1.105945
H	3.353532	-1.496760	0.108923
H	4.004050	-2.133469	1.387867
O	-3.388291	0.064994	1.529191
H	-4.098844	0.229886	2.151197
H	-2.762904	0.843936	1.598092
O	-1.858753	2.288071	-1.271274
H	-2.485561	1.515469	-1.361629
H	-2.277341	3.024012	-1.723201
O	-1.788783	2.119442	1.529154
H	-0.880149	1.882201	1.786261
H	-1.749513	2.348865	0.583421
O	-2.110610	-2.399905	1.146061
H	-1.179432	-2.224925	1.359574
H	-2.590157	-1.597369	1.421708
O	2.950214	1.572621	-1.346254
H	3.445452	2.199258	-1.876856
H	2.005173	1.590759	-1.688523
O	0.571057	1.332613	-2.292304
H	0.431449	0.386038	-2.089142
H	-0.435075	-1.708243	-1.664389
H	-0.215097	1.786992	-1.944693
H	0.418105	-1.233233	-0.467136

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.979593
O1	H40	0.974576
H2	O10	0.973773
H3	O12	0.971683
O4	H8	0.999856
O4	H5	0.958681
O6	H9	1.005710
O6	H7	0.959819
O10	H11	0.979191
O12	H13	0.972423
O14	H15	0.971150
O14	H16	0.977902
O17	H19	0.972428
O17	H18	0.972901
O20	H22	0.958700
O20	H21	0.997730
O23	H25	1.001303
O23	H24	0.958627
O26	H28	0.959720
O26	H27	0.998983
O29	H31	0.973955
O29	H30	0.973654
O32	H33	0.971235
O32	H34	0.974685
O35	H36	0.958892
O35	H37	1.005276
O38	H39	0.978146
O38	H41	0.972282

Total SCF energy

	Value	Units
Total Energy	-1068.00116613	Eh
Nuclear Repulsion	1293.38481629	Eh
Electronic Energy	-2361.38598242	Eh
One Electron Energy	-4053.17717661	Eh
Two Electron Energy	1691.79119419	Eh
Potential Energy	-2129.41991823	Eh
Kinetic Energy	1061.41875210	Eh
Virial Ratio	2.00620152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04432	-0.00014	-0.04445
y	0.03640	0.03112	0.06752
z	0.67550	-0.04939	0.62611
μ [Debye]			1.60465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00116613	Eh
Dispersion correction	-0.01846122	Eh
Final Single Point Energy	-1067.88104116	Eh
Nuclear Repulsion	1293.38481629	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF15_orca
O	0.403593	-1.260464	-1.446950
H	1.462441	-1.658339	1.398195
H	2.308509	-1.479350	-1.715370
O	-2.191518	-2.231532	-1.461754
H	-2.564520	-3.018511	-1.862483
O	0.703791	1.161447	2.355121
H	0.795353	1.242622	3.306797
H	-2.207637	-2.375155	-0.471908
H	1.617830	1.333747	1.972640
O	0.533180	-1.378669	1.317919
H	0.502883	-0.494401	1.736655
O	3.234488	-1.276111	-1.502763
H	3.294594	-0.310355	-1.601130
O	3.097672	1.336038	1.391868
H	3.368245	0.403769	1.420620
H	3.087825	1.557500	0.439314
O	-3.528734	0.269197	-1.292273
H	-3.116636	-0.577299	-1.537623
H	-3.705595	0.179145	-0.340264
O	3.321302	-1.516945	1.106003
H	3.347413	-1.498488	0.108666
H	4.000646	-2.131365	1.388542
O	-3.387435	0.064163	1.528993
H	-4.100085	0.228980	2.148511
H	-2.762338	0.843254	1.599450
O	-1.858232	2.289442	-1.267697
H	-2.483394	1.515244	-1.358519
H	-2.276816	3.023287	-1.721790
O	-1.789127	2.118294	1.531174
H	-0.880610	1.882312	1.789467
H	-1.749702	2.347343	0.585518
O	-2.108016	-2.400496	1.145451
H	-1.177003	-2.223330	1.357719
H	-2.588844	-1.598781	1.421304
O	2.950039	1.573926	-1.345406
H	3.449415	2.194596	-1.878721
H	2.007141	1.589440	-1.693533
O	0.570257	1.332819	-2.288740
H	0.429604	0.384816	-2.088582
H	-0.433075	-1.709239	-1.665996
H	-0.218006	1.785015	-1.942122
H	0.418281	-1.231928	-0.467798

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.979678
O1	H40	0.974368
H2	O10	0.973748
H3	O12	0.971568
O4	H8	1.000341
O4	H5	0.958671
O6	H9	1.005707
O6	H7	0.959510
O10	H11	0.978871
O12	H13	0.972612
O14	H15	0.971165
O14	H16	0.978009
O17	H19	0.972476
O17	H18	0.972922
O20	H22	0.958566
O20	H21	0.997849
O23	H25	1.001346
O23	H24	0.958560
O26	H28	0.959136
O26	H27	0.999229
O29	H31	0.973798
O29	H30	0.973553
O32	H33	0.971201
O32	H34	0.974699
O35	H36	0.958662
O35	H37	1.005231
O38	H39	0.979059
O38	H41	0.972617

Total SCF energy

	Value	Units
Total Energy	-1068.00123400	Eh
Nuclear Repulsion	1293.65717289	Eh
Electronic Energy	-2361.65840689	Eh
One Electron Energy	-4053.72324172	Eh
Two Electron Energy	1692.06483483	Eh
Potential Energy	-2129.42209924	Eh
Kinetic Energy	1061.42086524	Eh
Virial Ratio	2.00619958

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06376	0.00697	-0.05679
y	0.03522	0.03131	0.06653
z	0.65396	-0.04572	0.60824
μ [Debye]			1.56193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.001234	Eh
Dispersion correction	-0.01846976	Eh
Final Single Point Energy	-1067.88104461	Eh
Nuclear Repulsion	1293.65717289	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF15_orca
O	0.403001	-1.262480	-1.449252
H	1.459215	-1.656884	1.397563
H	2.308403	-1.479891	-1.715595
O	-2.195340	-2.230914	-1.462132
H	-2.567109	-3.018751	-1.862248
O	0.703520	1.163765	2.354420
H	0.796543	1.242543	3.305925
H	-2.192779	-2.381191	-0.473178
H	1.617220	1.335642	1.970799
O	0.530180	-1.376423	1.317097
H	0.500240	-0.492345	1.735552
O	3.234422	-1.277614	-1.502555
H	3.295451	-0.311769	-1.600756
O	3.095892	1.337255	1.390029
H	3.365282	0.404580	1.418714
H	3.087894	1.558626	0.437323
O	-3.525042	0.269793	-1.291676
H	-3.113393	-0.576396	-1.538609
H	-3.701505	0.178813	-0.339635
O	3.315214	-1.516234	1.105575
H	3.347412	-1.493542	0.108365
H	3.994933	-2.129089	1.390247
O	-3.387603	0.064234	1.527965
H	-4.101925	0.228643	2.145568
H	-2.761786	0.842699	1.600973
O	-1.856595	2.290090	-1.263566
H	-2.481561	1.515584	-1.355187
H	-2.274306	3.023157	-1.718875
O	-1.789478	2.116819	1.533904
H	-0.880889	1.882266	1.793147
H	-1.750001	2.346959	0.588610
O	-2.107960	-2.399761	1.144303
H	-1.176869	-2.222099	1.356537
H	-2.588793	-1.598218	1.420270
O	2.951620	1.572907	-1.347099
H	3.451031	2.190613	-1.883462
H	2.007636	1.587573	-1.692390
O	0.570190	1.333377	-2.285236
H	0.428242	0.384248	-2.087723
H	-0.433042	-1.712922	-1.666849
H	-0.219284	1.783964	-1.938191
H	0.418886	-1.231968	-0.470150

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.979706
O1	H40	0.974276
H2	O10	0.973776
H3	O12	0.971500
O4	H8	1.000310
O4	H5	0.958641
O6	H9	1.005761
O6	H7	0.959282
O10	H11	0.978568
O12	H13	0.972741
O14	H15	0.971224
O14	H16	0.978120
O17	H19	0.972522
O17	H18	0.972865
O20	H22	0.958461
O20	H21	0.997988
O23	H25	1.001491
O23	H24	0.958499
O26	H28	0.958737
O26	H27	0.999418
O29	H31	0.973706
O29	H30	0.973528
O32	H33	0.971359
O32	H34	0.974592
O35	H36	0.958466
O35	H37	1.005260
O38	H39	0.979799
O38	H41	0.973005

Total SCF energy

	Value	Units
Total Energy	-1068.00135059	Eh
Nuclear Repulsion	1293.99645364	Eh
Electronic Energy	-2361.99780422	Eh
One Electron Energy	-4054.39708222	Eh
Two Electron Energy	1692.39927800	Eh
Potential Energy	-2129.42452278	Eh
Kinetic Energy	1061.42317219	Eh
Virial Ratio	2.00619751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04070	0.00505	-0.03565
y	0.02598	0.03336	0.05934
z	0.65190	-0.04612	0.60578
μ [Debye]			1.54978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00135059	Eh
Dispersion correction	-0.01848066	Eh
Final Single Point Energy	-1067.88106642	Eh
Nuclear Repulsion	1293.99645364	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF15_orca
O	0.403448	-1.263700	-1.451694
H	1.457119	-1.654283	1.396223
H	2.309292	-1.481891	-1.716080
O	-2.193744	-2.232736	-1.463089
H	-2.569054	-3.019153	-1.862723
O	0.703851	1.166821	2.353814
H	0.796723	1.242727	3.305652
H	-2.194919	-2.380938	-0.473645
H	1.617953	1.339575	1.971113
O	0.528323	-1.372866	1.314845
H	0.498129	-0.490496	1.736855
O	3.235020	-1.278930	-1.502047
H	3.295643	-0.313178	-1.600784
O	3.094643	1.340044	1.386877
H	3.361687	0.406642	1.415515
H	3.083949	1.560623	0.433991
O	-3.519894	0.269090	-1.290582
H	-3.108645	-0.577184	-1.538118
H	-3.697061	0.177461	-0.338629
O	3.310998	-1.513180	1.105635
H	3.342274	-1.495187	0.108072
H	3.988798	-2.127089	1.392668
O	-3.387237	0.063412	1.527094
H	-4.104007	0.227233	2.142046
H	-2.762042	0.842525	1.602084
O	-1.853576	2.288756	-1.259712
H	-2.479881	1.515264	-1.352740
H	-2.269770	3.023196	-1.714706
O	-1.789903	2.115479	1.537362
H	-0.880830	1.881616	1.795976
H	-1.751061	2.348052	0.592539
O	-2.105738	-2.399810	1.142653
H	-1.174835	-2.219574	1.354383
H	-2.588421	-1.599593	1.419296
O	2.954321	1.569420	-1.351452
H	3.450665	2.188126	-1.889448
H	2.006844	1.586705	-1.687483
O	0.570649	1.333526	-2.282398
H	0.428269	0.384440	-2.086046
H	-0.431344	-1.715844	-1.670561
H	-0.217339	1.784194	-1.931493
H	0.417863	-1.233613	-0.472722

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.979540
O1	H40	0.974276
H2	O10	0.973899
H3	O12	0.971584
O4	H8	1.000482
O4	H5	0.958654
O6	H9	1.005926
O6	H7	0.959366
O10	H11	0.978561
O12	H13	0.972677
O14	H15	0.971273
O14	H16	0.978142
O17	H19	0.972625
O17	H18	0.972923
O20	H22	0.958481
O20	H21	0.998215
O23	H25	1.001753
O23	H24	0.958521
O26	H28	0.958978
O26	H27	0.999601
O29	H31	0.973802
O29	H30	0.973646
O32	H33	0.971543
O32	H34	0.974608
O35	H36	0.958433
O35	H37	1.005449
O38	H39	0.979587
O38	H41	0.973222

Total SCF energy

	Value	Units
Total Energy	-1068.00149251	Eh
Nuclear Repulsion	1294.40578916	Eh
Electronic Energy	-2362.40728167	Eh
One Electron Energy	-4055.21884452	Eh
Two Electron Energy	1692.81156285	Eh
Potential Energy	-2129.42480851	Eh
Kinetic Energy	1061.42331600	Eh
Virial Ratio	2.00619751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06353	0.01192	-0.05160
y	0.02472	0.03346	0.05819
z	0.66307	-0.04910	0.61397
μ [Debye]			1.57306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00149251	Eh
Dispersion correction	-0.01849288	Eh
Final Single Point Energy	-1067.88107912	Eh
Nuclear Repulsion	1294.40578916	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF15_orca
O	0.404524	-1.267006	-1.454750
H	1.453464	-1.648129	1.394129
H	2.310093	-1.484781	-1.717333
O	-2.192000	-2.235892	-1.464966
H	-2.572525	-3.020291	-1.863687
O	0.702789	1.170920	2.354541
H	0.800407	1.245014	3.306183
H	-2.198226	-2.380984	-0.474755
H	1.615274	1.344095	1.967198
O	0.523884	-1.368686	1.312904
H	0.492830	-0.484604	1.731516
O	3.235016	-1.280534	-1.500781
H	3.295341	-0.314911	-1.602128
O	3.090770	1.343503	1.382706
H	3.356678	0.409695	1.412099
H	3.083751	1.563968	0.429694
O	-3.511296	0.268689	-1.288859
H	-3.100759	-0.577776	-1.537495
H	-3.689407	0.175750	-0.337009
O	3.302225	-1.510175	1.106015
H	3.339681	-1.491344	0.108255
H	3.979152	-2.123235	1.397003
O	-3.387374	0.062057	1.525510
H	-4.107227	0.225414	2.136997
H	-2.761752	0.841053	1.603962
O	-1.849153	2.288537	-1.251140
H	-2.473029	1.512832	-1.347407
H	-2.264338	3.022091	-1.709071
O	-1.791773	2.113907	1.544612
H	-0.882333	1.880924	1.803540
H	-1.752268	2.347765	0.600058
O	-2.102927	-2.400445	1.139906
H	-1.172118	-2.216841	1.350359
H	-2.587548	-1.601496	1.416830
O	2.955989	1.565718	-1.355717
H	3.456212	2.180382	-1.894947
H	2.009367	1.585366	-1.694310
O	0.569493	1.332784	-2.276314
H	0.427761	0.383211	-2.083569
H	-0.429922	-1.718629	-1.675899
H	-0.216538	1.782612	-1.919386
H	0.414930	-1.234805	-0.475935

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.979400
O1	H40	0.974254
H2	O10	0.974066
H3	O12	0.971645
O4	H8	1.000804
O4	H5	0.958676
O6	H9	1.006307
O6	H7	0.959501
O10	H11	0.978673
O12	H13	0.972799
O14	H15	0.971374
O14	H16	0.978205
O17	H19	0.972820
O17	H18	0.973069
O20	H22	0.958513
O20	H21	0.998640
O23	H25	1.002194
O23	H24	0.958535
O26	H28	0.959261
O26	H27	1.000103
O29	H31	0.973875
O29	H30	0.973861
O32	H33	0.971806
O32	H34	0.974610
O35	H36	0.958543
O35	H37	1.005547
O38	H39	0.979248
O38	H41	0.973441

Total SCF energy

	Value	Units
Total Energy	-1068.00170465	Eh
Nuclear Repulsion	1295.06210387	Eh
Electronic Energy	-2363.06380852	Eh
One Electron Energy	-4056.53397242	Eh
Two Electron Energy	1693.47016390	Eh
Potential Energy	-2129.42289257	Eh
Kinetic Energy	1061.42118792	Eh
Virial Ratio	2.00619972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06108	0.01686	-0.04422
y	0.02962	0.03216	0.06178
z	0.64721	-0.04554	0.60167
μ [Debye]			1.54148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00170465	Eh
Dispersion correction	-0.01851352	Eh
Final Single Point Energy	-1067.88109011	Eh
Nuclear Repulsion	1295.06210387	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF15_orca
O	0.404790	-1.269640	-1.458334
H	1.450842	-1.641904	1.390337
H	2.311280	-1.486907	-1.717846
O	-2.192472	-2.237889	-1.466962
H	-2.576247	-3.021060	-1.864917
O	0.701391	1.174990	2.355118
H	0.803604	1.247595	3.306426
H	-2.193877	-2.384257	-0.476777
H	1.612240	1.348278	1.963510
O	0.520243	-1.364521	1.310447
H	0.488839	-0.479669	1.727472
O	3.235651	-1.281860	-1.499598
H	3.295578	-0.316120	-1.601895
O	3.087174	1.347971	1.378626
H	3.352749	0.414172	1.410922
H	3.084611	1.566339	0.425125
O	-3.503391	0.268707	-1.287055
H	-3.094777	-0.578421	-1.536910
H	-3.682747	0.174477	-0.335330
O	3.297236	-1.503957	1.106942
H	3.329287	-1.495721	0.108464
H	3.970462	-2.119818	1.400686
O	-3.387665	0.060630	1.524233
H	-4.110763	0.222716	2.132230
H	-2.762876	0.840212	1.606742
O	-1.843722	2.288403	-1.242148
H	-2.466688	1.511674	-1.340733
H	-2.256996	3.021201	-1.702953
O	-1.794716	2.113143	1.552339
H	-0.885107	1.881333	1.812370
H	-1.753371	2.347048	0.607859
O	-2.101163	-2.401233	1.137266
H	-1.170578	-2.214959	1.347192
H	-2.587455	-1.603500	1.414596
O	2.958658	1.562295	-1.359989
H	3.459329	2.174719	-1.901438
H	2.011861	1.581604	-1.698894
O	0.569544	1.332341	-2.272250
H	0.427683	0.382021	-2.083820
H	-0.429513	-1.721817	-1.678728
H	-0.216210	1.781839	-1.914203
H	0.414365	-1.234682	-0.479554

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.979451
O1	H40	0.974217
H2	O10	0.974340
H3	O12	0.971668
O4	H8	1.000946
O4	H5	0.958649
O6	H9	1.006495
O6	H7	0.959534
O10	H11	0.978703
O12	H13	0.972990
O14	H15	0.971367
O14	H16	0.978190
O17	H19	0.973051
O17	H18	0.973149
O20	H22	0.958542
O20	H21	0.999026
O23	H25	1.002456
O23	H24	0.958542
O26	H28	0.959234
O26	H27	1.000557
O29	H31	0.973891
O29	H30	0.974033
O32	H33	0.971985
O32	H34	0.974561
O35	H36	0.958594
O35	H37	1.005810
O38	H39	0.979152
O38	H41	0.973476

Total SCF energy

	Value	Units
Total Energy	-1068.00186431	Eh
Nuclear Repulsion	1295.53564975	Eh
Electronic Energy	-2363.53751406	Eh
One Electron Energy	-4057.47994022	Eh
Two Electron Energy	1693.94242616	Eh
Potential Energy	-2129.42334438	Eh
Kinetic Energy	1061.42148007	Eh
Virial Ratio	2.00619960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06458	0.02046	-0.04412
y	0.01468	0.03529	0.04996
z	0.63481	-0.04307	0.59174
μ [Debye]			1.51361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00186431	Eh
Dispersion correction	-0.01852862	Eh
Final Single Point Energy	-1067.88108792	Eh
Nuclear Repulsion	1295.53564975	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF15_orca
O	0.404269	-1.270011	-1.460074
H	1.449427	-1.640459	1.389980
H	2.310443	-1.488013	-1.717053
O	-2.192530	-2.238574	-1.467855
H	-2.577064	-3.021242	-1.865987
O	0.701042	1.176702	2.355075
H	0.803549	1.248607	3.306329
H	-2.193761	-2.385394	-0.477766
H	1.611813	1.350180	1.963746
O	0.519222	-1.362047	1.308183
H	0.487963	-0.478675	1.728212
O	3.235072	-1.283887	-1.499467
H	3.295957	-0.318081	-1.601828
O	3.086359	1.349217	1.376678
H	3.351605	0.415393	1.409954
H	3.083324	1.566328	0.422975
O	-3.500688	0.268719	-1.286316
H	-3.093064	-0.578818	-1.536372
H	-3.680811	0.174202	-0.334672
O	3.293891	-1.504616	1.107272
H	3.334035	-1.489731	0.109212
H	3.967478	-2.119331	1.402517
O	-3.388057	0.059745	1.524138
H	-4.112175	0.220936	2.131114
H	-2.764238	0.839885	1.608377
O	-1.840513	2.287892	-1.239155
H	-2.464822	1.512177	-1.337819
H	-2.252836	3.021340	-1.699409
O	-1.796745	2.113406	1.555595
H	-0.887052	1.882128	1.815914
H	-1.754300	2.347329	0.611140
O	-2.100955	-2.402012	1.136393
H	-1.170539	-2.215005	1.346266
H	-2.587761	-1.604770	1.414108
O	2.960796	1.559538	-1.362840
H	3.457918	2.174047	-1.905085
H	2.012064	1.578594	-1.697020
O	0.570830	1.332262	-2.273287
H	0.428374	0.381766	-2.086122
H	-0.429925	-1.722941	-1.679276
H	-0.214739	1.782462	-1.915922
H	0.414214	-1.233467	-0.481289

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.979517
O1	H40	0.974205
H2	O10	0.974415
H3	O12	0.971571
O4	H8	1.000917
O4	H5	0.958616
O6	H9	1.006348
O6	H7	0.959459
O10	H11	0.978646
O12	H13	0.973122
O14	H15	0.971334
O14	H16	0.978108
O17	H19	0.973141
O17	H18	0.973141
O20	H22	0.958522
O20	H21	0.998978
O23	H25	1.002429
O23	H24	0.958514
O26	H28	0.959057
O26	H27	1.000615
O29	H31	0.973918
O29	H30	0.974062
O32	H33	0.971953
O32	H34	0.974526
O35	H36	0.958531
O35	H37	1.006048
O38	H39	0.979167
O38	H41	0.973400

Total SCF energy

	Value	Units
Total Energy	-1068.00190065	Eh
Nuclear Repulsion	1295.60956358	Eh
Electronic Energy	-2363.61146423	Eh
One Electron Energy	-4057.62890915	Eh
Two Electron Energy	1694.01744492	Eh
Potential Energy	-2129.42434377	Eh
Kinetic Energy	1061.42244312	Eh
Virial Ratio	2.00619872

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06568	0.01918	-0.04650
y	0.02229	0.03351	0.05580
z	0.64553	-0.04487	0.60066
μ [Debye]			1.53788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00190065	Eh
Dispersion correction	-0.01853028	Eh
Final Single Point Energy	-1067.88109782	Eh
Nuclear Repulsion	1295.60956358	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF15_orca
O	0.404161	-1.269679	-1.460102
H	1.450190	-1.639452	1.390369
H	2.310436	-1.488421	-1.717510
O	-2.192772	-2.238035	-1.467890
H	-2.576224	-3.020850	-1.866794
O	0.700975	1.176984	2.355930
H	0.804017	1.248633	3.307119
H	-2.193640	-2.385877	-0.478092
H	1.611249	1.351308	1.964323
O	0.519928	-1.361542	1.307816
H	0.487789	-0.478250	1.727854
O	3.234883	-1.284471	-1.498709
H	3.296701	-0.318935	-1.602687
O	3.086332	1.349966	1.376410
H	3.352211	0.416384	1.409367
H	3.081057	1.566887	0.422679
O	-3.501023	0.269458	-1.286004
H	-3.092479	-0.577477	-1.536557
H	-3.680920	0.174266	-0.334462
O	3.295364	-1.504435	1.108269
H	3.334345	-1.490120	0.110289
H	3.968059	-2.120369	1.402877
O	-3.388985	0.059101	1.524848
H	-4.112697	0.220588	2.132183
H	-2.764626	0.838667	1.609202
O	-1.839701	2.288206	-1.239320
H	-2.462880	1.511816	-1.338379
H	-2.253581	3.021655	-1.698173
O	-1.798122	2.113973	1.556564
H	-0.888381	1.882399	1.816155
H	-1.755578	2.348605	0.612223
O	-2.101706	-2.402968	1.136646
H	-1.171158	-2.216167	1.345846
H	-2.587988	-1.605393	1.414180
O	2.960124	1.558312	-1.363706
H	3.458357	2.172509	-1.905375
H	2.011979	1.578907	-1.699162
O	0.571120	1.331695	-2.276346
H	0.429185	0.381278	-2.088420
H	-0.430039	-1.722377	-1.680163
H	-0.211900	1.782072	-1.913425
H	0.412997	-1.233071	-0.481312

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.979514
O1	H40	0.974296
H2	O10	0.974390
H3	O12	0.971634
O4	H8	1.000779
O4	H5	0.958624
O6	H9	1.006153
O6	H7	0.959433
O10	H11	0.978606
O12	H13	0.973084
O14	H15	0.971264
O14	H16	0.978103
O17	H19	0.973066
O17	H18	0.973131
O20	H22	0.958482
O20	H21	0.998844
O23	H25	1.002329
O23	H24	0.958485
O26	H28	0.959057
O26	H27	1.000473
O29	H31	0.973983
O29	H30	0.973983
O32	H33	0.971894
O32	H34	0.974485
O35	H36	0.958582
O35	H37	1.005949
O38	H39	0.979160
O38	H41	0.973484

Total SCF energy

	Value	Units
Total Energy	-1068.00185098	Eh
Nuclear Repulsion	1295.43853301	Eh
Electronic Energy	-2363.44038399	Eh
One Electron Energy	-4057.28315170	Eh
Two Electron Energy	1693.84276771	Eh
Potential Energy	-2129.42440881	Eh
Kinetic Energy	1061.42255783	Eh
Virial Ratio	2.00619856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06216	0.01689	-0.04526
y	0.02171	0.03271	0.05442
z	0.64537	-0.04462	0.60075
μ [Debye]			1.53755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00185098	Eh
Dispersion correction	-0.01852579	Eh
Final Single Point Energy	-1067.88110019	Eh
Nuclear Repulsion	1295.43853301	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF15_orca
O	0.404161	-1.269679	-1.460102
H	1.450190	-1.639452	1.390369
H	2.310436	-1.488421	-1.717510
O	-2.192772	-2.238035	-1.467890
H	-2.576224	-3.020850	-1.866794
O	0.700975	1.176984	2.355930
H	0.804017	1.248633	3.307119
H	-2.193640	-2.385877	-0.478092
H	1.611249	1.351308	1.964323
O	0.519928	-1.361542	1.307816
H	0.487789	-0.478250	1.727854
O	3.234883	-1.284471	-1.498709
H	3.296701	-0.318935	-1.602687
O	3.086332	1.349966	1.376410
H	3.352211	0.416384	1.409367
H	3.081057	1.566887	0.422679
O	-3.501023	0.269458	-1.286004
H	-3.092479	-0.577477	-1.536557
H	-3.680920	0.174266	-0.334462
O	3.295364	-1.504435	1.108269
H	3.334345	-1.490120	0.110289
H	3.968059	-2.120369	1.402877
O	-3.388985	0.059101	1.524848
H	-4.112697	0.220588	2.132183
H	-2.764626	0.838667	1.609202
O	-1.839701	2.288206	-1.239320
H	-2.462880	1.511816	-1.338379
H	-2.253581	3.021655	-1.698173
O	-1.798122	2.113973	1.556564
H	-0.888381	1.882399	1.816155
H	-1.755578	2.348605	0.612223
O	-2.101706	-2.402968	1.136646
H	-1.171158	-2.216167	1.345846
H	-2.587988	-1.605393	1.414180
O	2.960124	1.558312	-1.363706
H	3.458357	2.172509	-1.905375
H	2.011979	1.578907	-1.699162
O	0.571120	1.331695	-2.276346
H	0.429185	0.381278	-2.088420
H	-0.430039	-1.722377	-1.680163
H	-0.211900	1.782072	-1.913425
H	0.412997	-1.233071	-0.481312

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.979514
O1	H40	0.974296
H2	O10	0.974390
H3	O12	0.971634
O4	H8	1.000779
O4	H5	0.958624
O6	H9	1.006153
O6	H7	0.959433
O10	H11	0.978606
O12	H13	0.973084
O14	H15	0.971264
O14	H16	0.978103
O17	H19	0.973066
O17	H18	0.973131
O20	H22	0.958482
O20	H21	0.998844
O23	H25	1.002329
O23	H24	0.958485
O26	H28	0.959057
O26	H27	1.000473
O29	H31	0.973983
O29	H30	0.973983
O32	H33	0.971894
O32	H34	0.974485
O35	H36	0.958582
O35	H37	1.005949
O38	H39	0.979160
O38	H41	0.973484

Total SCF energy

	Value	Units
Total Energy	-1068.00185353	Eh
Nuclear Repulsion	1295.43853301	Eh
Electronic Energy	-2363.44038654	Eh
One Electron Energy	-4057.28342513	Eh
Two Electron Energy	1693.84303859	Eh
Potential Energy	-2129.42457069	Eh
Kinetic Energy	1061.42271716	Eh
Virial Ratio	2.00619841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06216	0.01686	-0.04530
y	0.02171	0.03270	0.05441
z	0.64537	-0.04462	0.60075
μ [Debye]			1.53755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00185353	Eh
Dispersion correction	-0.01852579	Eh
Final Single Point Energy	-1067.88110275	Eh
Nuclear Repulsion	1295.43853301	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496863
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges