/15H2O/14H2O/water CONF58

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF58_orca
O	0.521314	-2.098886	-2.448319
H	0.254434	-0.706675	2.117569
H	2.641350	-1.138779	-0.303579
O	-2.168451	-2.209321	-1.410729
H	-2.786426	-2.816286	-1.829601
O	0.736974	0.173279	3.499857
H	1.345169	-0.398532	3.979289
H	-2.321878	-2.298720	-0.447141
H	1.317412	0.827058	3.041333
O	0.025753	-1.088124	1.236211
H	-0.745561	-1.666755	1.374768
O	2.130086	-1.969697	-0.261838
H	1.391408	-1.745419	0.340696
O	2.271655	1.918428	2.113772
H	2.729353	1.384978	1.438717
H	1.617558	2.420502	1.592866
O	-2.305411	0.491294	-2.058235
H	-1.451248	0.568136	-2.526330
H	-2.378194	-0.465968	-1.876567
O	3.333269	0.526750	-0.134805
H	2.876673	1.107628	-0.796135
H	4.274513	0.632629	-0.302946
O	-3.210932	0.100827	2.287203
H	-2.670188	0.119712	3.085153
H	-2.663712	0.576974	1.628407
O	0.436397	3.045305	0.322971
H	-0.294702	2.382393	0.354519
H	0.014647	3.908691	0.367704
O	-1.423823	1.115576	0.419715
H	-1.780711	0.940637	-0.485081
H	-0.858829	0.336211	0.620264
O	-2.473127	-2.316045	1.305724
H	-2.782671	-3.056669	1.835458
H	-2.858520	-1.500158	1.698264
O	1.981938	2.120333	-1.801564
H	1.408297	2.540351	-1.132520
H	1.387687	1.528646	-2.305812
O	0.254604	0.449435	-3.153069
H	0.402995	-0.506662	-2.924655
H	-0.357488	-2.235471	-2.055087
H	0.311895	0.498417	-4.112719
H	1.140495	-2.071886	-1.682350

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	0.985303
O1	H40	0.972409
H2	O10	0.987213
H3	O12	0.976503
O4	H8	0.979813
O4	H5	0.962161
O6	H7	0.962665
O6	H9	0.987208
O10	H11	0.974134
O12	H13	0.979282
O14	H15	0.974554
O14	H16	0.975328
O17	H19	0.977063
O17	H18	0.977043
O20	H22	0.961989
O20	H21	0.991593
O23	H25	0.979887
O23	H24	0.964098
O26	H28	0.961930
O26	H27	0.987397
O29	H31	0.983284
O29	H30	0.988245
O32	H34	0.984016
O32	H33	0.961748
O35	H36	0.976268
O35	H37	0.978516
O38	H41	0.962606
O38	H39	0.994140

Solvation input


CPCM Dielectric	-0.09362757Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05430728	Eh
Nuclear Repulsion	1300.79391658	Eh
Electronic Energy	-2368.84822386	Eh
One Electron Energy	-4067.56965241	Eh
Two Electron Energy	1698.72142855	Eh
Potential Energy	-2129.35529609	Eh
Kinetic Energy	1061.30098881	Eh
Virial Ratio	2.00636325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87958	-0.48654	-1.36612
y	-1.12646	-0.11414	-1.24059
z	0.71641	0.18864	0.90504
μ [Debye]			5.22428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05430728	Eh
Dispersion correction	-0.01868343	Eh
Final Single Point Energy	-1067.9365584	Eh
CPCM Dielectric	-0.09362757	Eh
Nuclear Repulsion	1300.79391658	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF58_orca
O	0.521276	-2.097360	-2.447263
H	0.255554	-0.706762	2.119340
H	2.640767	-1.138257	-0.303251
O	-2.167042	-2.209396	-1.410232
H	-2.785339	-2.816228	-1.828758
O	0.739564	0.173469	3.500023
H	1.348631	-0.399082	3.976466
H	-2.319792	-2.298806	-0.446263
H	1.318712	0.827928	3.040464
O	0.023451	-1.086081	1.237626
H	-0.747104	-1.666627	1.377506
O	2.128887	-1.968942	-0.260246
H	1.389624	-1.743082	0.341030
O	2.271630	1.917010	2.111626
H	2.729720	1.385010	1.435557
H	1.615849	2.417866	1.591507
O	-2.304580	0.491201	-2.057459
H	-1.450122	0.567835	-2.525384
H	-2.377274	-0.466381	-1.876626
O	3.333630	0.526785	-0.134468
H	2.875821	1.106782	-0.796063
H	4.274817	0.631880	-0.304645
O	-3.210827	0.102983	2.287482
H	-2.664069	0.115606	3.080611
H	-2.664456	0.573216	1.623655
O	0.434773	3.044075	0.322785
H	-0.297519	2.381975	0.356396
H	0.014438	3.908291	0.369165
O	-1.426205	1.115971	0.419599
H	-1.779904	0.941615	-0.487080
H	-0.859260	0.338109	0.619773
O	-2.471897	-2.315462	1.305577
H	-2.784324	-3.055112	1.835211
H	-2.863285	-1.499213	1.694592
O	1.982109	2.119096	-1.800388
H	1.408266	2.539010	-1.131295
H	1.387577	1.527381	-2.304599
O	0.255147	0.449772	-3.151180
H	0.403017	-0.506726	-2.923242
H	-0.357849	-2.234503	-2.054695
H	0.311791	0.499259	-4.110856
H	1.139803	-2.069957	-1.680626

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	0.985423
O1	H40	0.972511
H2	O10	0.987509
H3	O12	0.976682
O4	H8	0.980083
O4	H5	0.962133
O6	H7	0.962172
O6	H9	0.987382
O10	H11	0.974862
O12	H13	0.979314
O14	H15	0.974649
O14	H16	0.975412
O17	H18	0.977203
O17	H19	0.977215
O20	H22	0.962205
O20	H21	0.991813
O23	H25	0.979952
O23	H24	0.963409
O26	H28	0.962134
O26	H27	0.987804
O29	H31	0.983141
O29	H30	0.988721
O32	H34	0.985282
O32	H33	0.961876
O35	H36	0.976375
O35	H37	0.978685
O38	H41	0.962619
O38	H39	0.994339

Solvation input


CPCM Dielectric	-0.09367661Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05442377	Eh
Nuclear Repulsion	1301.10446479	Eh
Electronic Energy	-2369.15888857	Eh
One Electron Energy	-4068.17873215	Eh
Two Electron Energy	1699.01984358	Eh
Potential Energy	-2129.34940986	Eh
Kinetic Energy	1061.29498609	Eh
Virial Ratio	2.00636905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87876	-0.48671	-1.36547
y	-1.13635	-0.11619	-1.25254
z	0.69995	0.18471	0.88466
μ [Debye]			5.21904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05442377	Eh
Dispersion correction	-0.01869583	Eh
Final Single Point Energy	-1067.93655195	Eh
CPCM Dielectric	-0.09367661	Eh
Nuclear Repulsion	1301.10446479	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF58_orca
O	0.520451	-2.093484	-2.445001
H	0.252247	-0.702589	2.122968
H	2.639070	-1.136835	-0.300864
O	-2.163873	-2.209134	-1.409771
H	-2.782015	-2.816052	-1.828319
O	0.746867	0.174212	3.499705
H	1.355940	-0.401199	3.971662
H	-2.317423	-2.297709	-0.445461
H	1.325916	0.827128	3.037124
O	0.019355	-1.083367	1.241614
H	-0.752293	-1.664108	1.381923
O	2.125212	-1.966518	-0.257392
H	1.386776	-1.739176	0.344404
O	2.272227	1.913576	2.105818
H	2.730006	1.382924	1.428012
H	1.614640	2.413726	1.587026
O	-2.302150	0.491535	-2.056185
H	-1.446871	0.567490	-2.523321
H	-2.374598	-0.466387	-1.875686
O	3.334255	0.526371	-0.135266
H	2.875730	1.107381	-0.796186
H	4.275532	0.630132	-0.307109
O	-3.208493	0.104171	2.280383
H	-2.662972	0.110174	3.073527
H	-2.660706	0.576005	1.618739
O	0.431129	3.041351	0.324049
H	-0.302837	2.380003	0.354204
H	0.012353	3.906446	0.372637
O	-1.429749	1.116488	0.417828
H	-1.784336	0.940000	-0.489061
H	-0.862804	0.338872	0.618772
O	-2.471127	-2.316282	1.302725
H	-2.786189	-3.055206	1.832234
H	-2.863181	-1.500404	1.695163
O	1.981776	2.116568	-1.797254
H	1.407435	2.536098	-1.128097
H	1.386845	1.524715	-2.301544
O	0.256139	0.450862	-3.146802
H	0.403946	-0.506144	-2.918702
H	-0.359002	-2.231388	-2.052923
H	0.312286	0.500636	-4.106498
H	1.138483	-2.066751	-1.677672

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	0.985633
O1	H40	0.972718
H2	O10	0.987935
H3	O12	0.976890
O4	H8	0.980468
O4	H5	0.962097
O6	H7	0.961671
O6	H9	0.987714
O10	H11	0.975903
O12	H13	0.979352
O14	H15	0.974974
O14	H16	0.975559
O17	H19	0.977468
O17	H18	0.977490
O20	H22	0.962444
O20	H21	0.992287
O23	H25	0.980036
O23	H24	0.962656
O26	H28	0.962353
O26	H27	0.988431
O29	H31	0.983103
O29	H30	0.989610
O32	H34	0.986596
O32	H33	0.962108
O35	H36	0.976547
O35	H37	0.979051
O38	H41	0.962625
O38	H39	0.994855

Solvation input


CPCM Dielectric	-0.09371297Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05474388	Eh
Nuclear Repulsion	1301.97855072	Eh
Electronic Energy	-2370.03329461	Eh
One Electron Energy	-4069.92741063	Eh
Two Electron Energy	1699.89411602	Eh
Potential Energy	-2129.34740225	Eh
Kinetic Energy	1061.29265837	Eh
Virial Ratio	2.00637156

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88402	-0.48774	-1.37176
y	-1.14443	-0.11859	-1.26302
z	0.69756	0.17539	0.87295
μ [Debye]			5.23326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05474388	Eh
Dispersion correction	-0.01872388	Eh
Final Single Point Energy	-1067.93656357	Eh
CPCM Dielectric	-0.09371297	Eh
Nuclear Repulsion	1301.97855072	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF58_orca
O	0.520451	-2.093484	-2.445001
H	0.252247	-0.702589	2.122968
H	2.639070	-1.136835	-0.300864
O	-2.163873	-2.209134	-1.409771
H	-2.782015	-2.816052	-1.828319
O	0.746867	0.174212	3.499705
H	1.355940	-0.401199	3.971662
H	-2.317423	-2.297709	-0.445461
H	1.325916	0.827128	3.037124
O	0.019355	-1.083367	1.241614
H	-0.752293	-1.664108	1.381923
O	2.125212	-1.966518	-0.257392
H	1.386776	-1.739176	0.344404
O	2.272227	1.913576	2.105818
H	2.730006	1.382924	1.428012
H	1.614640	2.413726	1.587026
O	-2.302150	0.491535	-2.056185
H	-1.446871	0.567490	-2.523321
H	-2.374598	-0.466387	-1.875686
O	3.334255	0.526371	-0.135266
H	2.875730	1.107381	-0.796186
H	4.275532	0.630132	-0.307109
O	-3.208493	0.104171	2.280383
H	-2.662972	0.110174	3.073527
H	-2.660706	0.576005	1.618739
O	0.431129	3.041351	0.324049
H	-0.302837	2.380003	0.354204
H	0.012353	3.906446	0.372637
O	-1.429749	1.116488	0.417828
H	-1.784336	0.940000	-0.489061
H	-0.862804	0.338872	0.618772
O	-2.471127	-2.316282	1.302725
H	-2.786189	-3.055206	1.832234
H	-2.863181	-1.500404	1.695163
O	1.981776	2.116568	-1.797254
H	1.407435	2.536098	-1.128097
H	1.386845	1.524715	-2.301544
O	0.256139	0.450862	-3.146802
H	0.403946	-0.506144	-2.918702
H	-0.359002	-2.231388	-2.052923
H	0.312286	0.500636	-4.106498
H	1.138483	-2.066751	-1.677672

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	0.985633
O1	H40	0.972718
H2	O10	0.987935
H3	O12	0.976890
O4	H8	0.980468
O4	H5	0.962097
O6	H7	0.961671
O6	H9	0.987714
O10	H11	0.975903
O12	H13	0.979352
O14	H15	0.974974
O14	H16	0.975559
O17	H19	0.977468
O17	H18	0.977490
O20	H22	0.962444
O20	H21	0.992287
O23	H25	0.980036
O23	H24	0.962656
O26	H28	0.962353
O26	H27	0.988431
O29	H31	0.983103
O29	H30	0.989610
O32	H34	0.986596
O32	H33	0.962108
O35	H36	0.976547
O35	H37	0.979051
O38	H41	0.962625
O38	H39	0.994855

Solvation input


CPCM Dielectric	-0.09371316Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05476365	Eh
Nuclear Repulsion	1301.97855072	Eh
Electronic Energy	-2370.03331437	Eh
One Electron Energy	-4069.92904404	Eh
Two Electron Energy	1699.89572967	Eh
Potential Energy	-2129.34904327	Eh
Kinetic Energy	1061.29427962	Eh
Virial Ratio	2.00637004

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88402	-0.48770	-1.37172
y	-1.14443	-0.11858	-1.26301
z	0.69756	0.17521	0.87277
μ [Debye]			5.23298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05476365	Eh
Dispersion correction	-0.01872388	Eh
Final Single Point Energy	-1067.93658334	Eh
CPCM Dielectric	-0.09371316	Eh
Nuclear Repulsion	1301.97855072	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496977
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results