/15H2O/15-agua/water CONF4

Title:	/15H2O/15-agua/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496801
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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 )

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF4_orca
O	2.832316	3.473904	-1.295494
H	-1.214628	2.925685	0.644215
H	0.407431	2.084805	-0.363948
O	3.317224	-0.426233	0.391895
H	4.276884	-0.473030	0.450691
O	2.631368	0.767289	-1.924673
H	2.764624	1.723327	-1.756399
H	3.128353	0.016015	-0.472155
H	1.679327	0.635890	-1.794415
O	-2.185609	2.837290	0.718325
H	-2.521934	3.729198	0.852704
O	0.594033	2.823578	0.240753
H	1.070094	2.376872	0.980248
O	-2.636498	1.160374	-1.549413
H	-2.601300	1.833412	-0.847238
H	-3.066920	0.392189	-1.123522
O	-1.938234	-3.097744	-0.539621
H	-1.299498	-2.841931	-1.227624
H	-1.385142	-3.171676	0.259066
O	-2.842771	0.459399	2.097798
H	-2.697988	1.339162	1.705161
H	-3.212965	-0.072535	1.368392
O	-3.591614	-1.024771	-0.152889
H	-4.484698	-1.356281	-0.289779
H	-2.988056	-1.796783	-0.296379
O	2.123392	-2.935878	-0.096180
H	2.566766	-2.092150	0.117578
H	1.587939	-2.735023	-0.887353
O	-0.116798	0.287005	-1.069900
H	-1.019049	0.598911	-1.326719
H	-0.191558	0.028436	-0.121426
O	-0.014266	-3.053929	1.520442
H	0.137342	-3.609210	2.291988
H	0.822310	-3.074461	0.990205
O	-0.297767	-0.350267	1.603457
H	-0.231831	-1.324888	1.682033
H	-1.213667	-0.100394	1.866190
O	0.280614	-2.206658	-2.078499
H	0.151240	-1.272930	-1.797032
H	0.450752	-2.174865	-3.025461
O	1.839064	1.271059	2.132267
H	2.480633	0.791241	1.577929
H	3.560048	3.523927	-0.667251
H	1.060093	0.677396	2.114360
H	2.036852	3.391883	-0.733852

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	H43	0.962697
O1	H45	0.977206
H2	O10	0.977809
H3	O12	0.972764
O4	H8	0.988857
O4	H5	0.962598
O6	H7	0.979838
O6	H9	0.969853
O10	H11	0.962638
O12	H13	0.986424
O14	H15	0.973277
O14	H16	0.978138
O17	H19	0.974309
O17	H18	0.973022
O20	H21	0.974222
O20	H22	0.975720
O23	H25	0.990391
O23	H24	0.962412
O26	H27	0.976806
O26	H28	0.976221
O29	H31	0.985926
O29	H30	0.988584
O32	H33	0.962603
O32	H34	0.990673
O35	H36	0.980004
O35	H37	0.985057
O38	H40	0.962650
O38	H39	0.983773
O41	H44	0.979567
O41	H42	0.974231

Solvation input


CPCM Dielectric	-0.09588682Eh
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	-1144.34903479	Eh
Nuclear Repulsion	1475.53540625	Eh
Electronic Energy	-2619.88444105	Eh
One Electron Energy	-4520.09400879	Eh
Two Electron Energy	1900.20956774	Eh
Potential Energy	-2281.38659211	Eh
Kinetic Energy	1137.03755731	Eh
Virial Ratio	2.00643029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05206	-0.13593	-0.08387
y	0.00279	-0.09772	-0.09492
z	0.14456	-0.06921	0.07534
μ [Debye]			0.37461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34903479	Eh
Dispersion correction	-0.02152684	Eh
Final Single Point Energy	-1144.21958193	Eh
CPCM Dielectric	-0.09588682	Eh
Nuclear Repulsion	1475.53540625	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF4_orca
O	2.835637	3.474089	-1.294830
H	-1.213817	2.925746	0.646818
H	0.408005	2.088599	-0.363743
O	3.316353	-0.425379	0.392195
H	4.275847	-0.471734	0.451479
O	2.629237	0.766885	-1.923503
H	2.764155	1.722152	-1.754179
H	3.128540	0.015668	-0.472685
H	1.677291	0.636817	-1.790733
O	-2.184363	2.835999	0.719092
H	-2.521739	3.727340	0.850586
O	0.595481	2.826942	0.240847
H	1.070865	2.378902	0.979810
O	-2.634762	1.159352	-1.546939
H	-2.599248	1.831644	-0.844119
H	-3.067794	0.391934	-1.121795
O	-1.938608	-3.098350	-0.540153
H	-1.299498	-2.840993	-1.226983
H	-1.385751	-3.173015	0.258578
O	-2.842866	0.456702	2.096313
H	-2.700897	1.337051	1.704075
H	-3.215971	-0.074103	1.367243
O	-3.593301	-1.026959	-0.152650
H	-4.485619	-1.358878	-0.290874
H	-2.988564	-1.797664	-0.298462
O	2.122289	-2.934751	-0.096584
H	2.566655	-2.090899	0.115017
H	1.588225	-2.734057	-0.888496
O	-0.115915	0.285817	-1.070492
H	-1.018627	0.596768	-1.326181
H	-0.190107	0.027719	-0.121784
O	-0.014085	-3.052184	1.520186
H	0.138535	-3.604661	2.293021
H	0.821724	-3.073629	0.989102
O	-0.297078	-0.348738	1.602056
H	-0.230245	-1.323523	1.681307
H	-1.213116	-0.100073	1.864389
O	0.279018	-2.206837	-2.077457
H	0.152355	-1.272625	-1.796580
H	0.445417	-2.175813	-3.024690
O	1.837709	1.273361	2.129404
H	2.480086	0.792462	1.576892
H	3.564102	3.516427	-0.667496
H	1.060387	0.678085	2.114289
H	2.039982	3.395010	-0.732808

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	H43	0.962290
O1	H45	0.977338
H2	O10	0.977363
H3	O12	0.972536
O4	H8	0.988845
O4	H5	0.962441
O6	H7	0.979494
O6	H9	0.969921
O10	H11	0.962082
O12	H13	0.986304
O14	H15	0.973239
O14	H16	0.978363
O17	H19	0.974267
O17	H18	0.972846
O20	H21	0.974177
O20	H22	0.975963
O23	H25	0.990431
O23	H24	0.962033
O26	H27	0.976894
O26	H28	0.976026
O29	H31	0.985985
O29	H30	0.988411
O32	H33	0.962184
O32	H34	0.990498
O35	H36	0.980282
O35	H37	0.984773
O38	H40	0.962238
O38	H39	0.983711
O41	H44	0.979189
O41	H42	0.974259

Solvation input


CPCM Dielectric	-0.09581816Eh
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	-1144.34911324	Eh
Nuclear Repulsion	1475.79960394	Eh
Electronic Energy	-2620.14871719	Eh
One Electron Energy	-4520.62504969	Eh
Two Electron Energy	1900.47633250	Eh
Potential Energy	-2281.39870125	Eh
Kinetic Energy	1137.04958800	Eh
Virial Ratio	2.00641971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05134	-0.13634	-0.08499
y	-0.00103	-0.09745	-0.09848
z	0.14652	-0.06681	0.07970
μ [Debye]			0.38778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34911324	Eh
Dispersion correction	-0.02153495	Eh
Final Single Point Energy	-1144.21961961	Eh
CPCM Dielectric	-0.09581816	Eh
Nuclear Repulsion	1475.79960394	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF4_orca
O	2.847678	3.471839	-1.291853
H	-1.212282	2.925984	0.650413
H	0.412635	2.102126	-0.363869
O	3.314659	-0.424524	0.393746
H	4.274069	-0.468547	0.452757
O	2.622635	0.764259	-1.918432
H	2.759718	1.719070	-1.752209
H	3.127301	0.018095	-0.470539
H	1.670621	0.636545	-1.781119
O	-2.181733	2.832259	0.721597
H	-2.522021	3.722506	0.847084
O	0.600691	2.837039	0.243749
H	1.075070	2.383272	0.980186
O	-2.629703	1.156624	-1.540155
H	-2.593647	1.825779	-0.834178
H	-3.065363	0.388791	-1.117842
O	-1.940058	-3.100761	-0.542202
H	-1.299779	-2.840140	-1.226640
H	-1.388108	-3.174661	0.257053
O	-2.847156	0.448267	2.093046
H	-2.705867	1.328636	1.701067
H	-3.219146	-0.081833	1.362259
O	-3.598340	-1.033572	-0.155096
H	-4.489573	-1.366415	-0.294260
H	-2.991882	-1.803807	-0.296784
O	2.121311	-2.932301	-0.099394
H	2.563593	-2.086896	0.111384
H	1.587366	-2.730532	-0.890804
O	-0.112203	0.282033	-1.072072
H	-1.014616	0.596163	-1.324797
H	-0.185580	0.027920	-0.121893
O	-0.012672	-3.046752	1.518208
H	0.142389	-3.591960	2.294994
H	0.822883	-3.067407	0.987061
O	-0.296640	-0.344671	1.598568
H	-0.227695	-1.319921	1.677291
H	-1.214020	-0.099741	1.858638
O	0.273652	-2.208073	-2.075193
H	0.146085	-1.273462	-1.795525
H	0.430763	-2.177690	-3.023478
O	1.836992	1.279211	2.124279
H	2.476982	0.796929	1.570025
H	3.577460	3.501232	-0.666114
H	1.057882	0.687164	2.108919
H	2.051650	3.398532	-0.729381

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	H43	0.961767
O1	H45	0.977450
H2	O10	0.976569
H3	O12	0.971937
O4	H8	0.988940
O4	H5	0.962231
O6	H7	0.978819
O6	H9	0.970307
O10	H11	0.961292
O12	H13	0.986549
O14	H15	0.973382
O14	H16	0.978629
O17	H19	0.974125
O17	H18	0.972798
O20	H21	0.973992
O20	H22	0.976439
O23	H25	0.990519
O23	H24	0.961482
O26	H27	0.977113
O26	H28	0.975775
O29	H31	0.986305
O29	H30	0.988381
O32	H33	0.961609
O32	H34	0.990301
O35	H36	0.980848
O35	H37	0.984486
O38	H40	0.961692
O38	H39	0.983862
O41	H44	0.978656
O41	H42	0.974362

Solvation input


CPCM Dielectric	-0.09608756Eh
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	-1144.34925597	Eh
Nuclear Repulsion	1476.32560983	Eh
Electronic Energy	-2620.67486580	Eh
One Electron Energy	-4521.63508732	Eh
Two Electron Energy	1900.96022152	Eh
Potential Energy	-2281.41177579	Eh
Kinetic Energy	1137.06251982	Eh
Virial Ratio	2.00640839

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04050	-0.13723	-0.09673
y	0.01163	-0.09473	-0.08309
z	0.14325	-0.06115	0.08210
μ [Debye]			0.38549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34925597	Eh
Dispersion correction	-0.0215594	Eh
Final Single Point Energy	-1144.21965144	Eh
CPCM Dielectric	-0.09608756	Eh
Nuclear Repulsion	1476.32560983	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF4_orca
O	2.854757	3.469816	-1.289977
H	-1.212017	2.924952	0.652244
H	0.415230	2.109224	-0.364645
O	3.313213	-0.422688	0.394958
H	4.272803	-0.466966	0.452886
O	2.618808	0.762781	-1.916808
H	2.758921	1.717080	-1.749864
H	3.124745	0.016223	-0.471240
H	1.666609	0.636920	-1.776925
O	-2.181560	2.830332	0.722315
H	-2.522855	3.720689	0.846542
O	0.602702	2.843232	0.243802
H	1.077306	2.388430	0.979974
O	-2.628080	1.154794	-1.537055
H	-2.590985	1.824104	-0.830984
H	-3.063553	0.387202	-1.114498
O	-1.941120	-3.102439	-0.541838
H	-1.300222	-2.842862	-1.226527
H	-1.389599	-3.174359	0.257788
O	-2.849451	0.443703	2.091750
H	-2.708900	1.324241	1.700101
H	-3.220607	-0.086750	1.360783
O	-3.600322	-1.037154	-0.155040
H	-4.491949	-1.369143	-0.295196
H	-2.993997	-1.806491	-0.302215
O	2.121073	-2.930553	-0.100946
H	2.563318	-2.085079	0.109979
H	1.586266	-2.728740	-0.892004
O	-0.110350	0.281032	-1.073161
H	-1.013473	0.594287	-1.325225
H	-0.182627	0.029261	-0.122071
O	-0.011406	-3.042862	1.518124
H	0.144581	-3.586620	2.295957
H	0.823056	-3.065632	0.985068
O	-0.296610	-0.342755	1.596589
H	-0.227319	-1.318041	1.674785
H	-1.214227	-0.098829	1.857032
O	0.268362	-2.209092	-2.074603
H	0.145128	-1.273890	-1.793663
H	0.424142	-2.178540	-3.023301
O	1.835585	1.283330	2.120449
H	2.478080	0.800303	1.569576
H	3.584936	3.497544	-0.664448
H	1.058756	0.687957	2.107428
H	2.058895	3.398657	-0.727392

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	H43	0.961882
O1	H45	0.977221
H2	O10	0.976666
H3	O12	0.971659
O4	H8	0.989172
O4	H5	0.962356
O6	H7	0.978871
O6	H9	0.970614
O10	H11	0.961587
O12	H13	0.986936
O14	H15	0.973595
O14	H16	0.978462
O17	H19	0.974038
O17	H18	0.973103
O20	H21	0.973905
O20	H22	0.976448
O23	H25	0.990540
O23	H24	0.961696
O26	H27	0.977188
O26	H28	0.975971
O29	H31	0.986501
O29	H30	0.988583
O32	H33	0.961784
O32	H34	0.990451
O35	H36	0.980866
O35	H37	0.984556
O38	H40	0.961888
O38	H39	0.984234
O41	H44	0.978827
O41	H42	0.974462

Solvation input


CPCM Dielectric	-0.09609121Eh
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	-1144.34933482	Eh
Nuclear Repulsion	1476.51622557	Eh
Electronic Energy	-2620.86556038	Eh
One Electron Energy	-4522.01990770	Eh
Two Electron Energy	1901.15434731	Eh
Potential Energy	-2281.40611197	Eh
Kinetic Energy	1137.05677715	Eh
Virial Ratio	2.00641354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04930	-0.13721	-0.08791
y	0.01014	-0.09313	-0.08299
z	0.14385	-0.05797	0.08588
μ [Debye]			0.37693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34933482	Eh
Dispersion correction	-0.02156718	Eh
Final Single Point Energy	-1144.21967125	Eh
CPCM Dielectric	-0.09609121	Eh
Nuclear Repulsion	1476.51622557	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF4_orca
O	2.854757	3.469816	-1.289977
H	-1.212017	2.924952	0.652244
H	0.415230	2.109224	-0.364645
O	3.313213	-0.422688	0.394958
H	4.272803	-0.466966	0.452886
O	2.618808	0.762781	-1.916808
H	2.758921	1.717080	-1.749864
H	3.124745	0.016223	-0.471240
H	1.666609	0.636920	-1.776925
O	-2.181560	2.830332	0.722315
H	-2.522855	3.720689	0.846542
O	0.602702	2.843232	0.243802
H	1.077306	2.388430	0.979974
O	-2.628080	1.154794	-1.537055
H	-2.590985	1.824104	-0.830984
H	-3.063553	0.387202	-1.114498
O	-1.941120	-3.102439	-0.541838
H	-1.300222	-2.842862	-1.226527
H	-1.389599	-3.174359	0.257788
O	-2.849451	0.443703	2.091750
H	-2.708900	1.324241	1.700101
H	-3.220607	-0.086750	1.360783
O	-3.600322	-1.037154	-0.155040
H	-4.491949	-1.369143	-0.295196
H	-2.993997	-1.806491	-0.302215
O	2.121073	-2.930553	-0.100946
H	2.563318	-2.085079	0.109979
H	1.586266	-2.728740	-0.892004
O	-0.110350	0.281032	-1.073161
H	-1.013473	0.594287	-1.325225
H	-0.182627	0.029261	-0.122071
O	-0.011406	-3.042862	1.518124
H	0.144581	-3.586620	2.295957
H	0.823056	-3.065632	0.985068
O	-0.296610	-0.342755	1.596589
H	-0.227319	-1.318041	1.674785
H	-1.214227	-0.098829	1.857032
O	0.268362	-2.209092	-2.074603
H	0.145128	-1.273890	-1.793663
H	0.424142	-2.178540	-3.023301
O	1.835585	1.283330	2.120449
H	2.478080	0.800303	1.569576
H	3.584936	3.497544	-0.664448
H	1.058756	0.687957	2.107428
H	2.058895	3.398657	-0.727392

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	H43	0.961882
O1	H45	0.977221
H2	O10	0.976666
H3	O12	0.971659
O4	H8	0.989172
O4	H5	0.962356
O6	H7	0.978871
O6	H9	0.970614
O10	H11	0.961587
O12	H13	0.986936
O14	H15	0.973595
O14	H16	0.978462
O17	H19	0.974038
O17	H18	0.973103
O20	H21	0.973905
O20	H22	0.976448
O23	H25	0.990540
O23	H24	0.961696
O26	H27	0.977188
O26	H28	0.975971
O29	H31	0.986501
O29	H30	0.988583
O32	H33	0.961784
O32	H34	0.990451
O35	H36	0.980866
O35	H37	0.984556
O38	H40	0.961888
O38	H39	0.984234
O41	H44	0.978827
O41	H42	0.974462

Solvation input


CPCM Dielectric	-0.09609067Eh
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	-1144.34935367	Eh
Nuclear Repulsion	1476.51622557	Eh
Electronic Energy	-2620.86557924	Eh
One Electron Energy	-4522.02115895	Eh
Two Electron Energy	1901.15557971	Eh
Potential Energy	-2281.40744021	Eh
Kinetic Energy	1137.05808654	Eh
Virial Ratio	2.00641240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04930	-0.13721	-0.08791
y	0.01014	-0.09307	-0.08293
z	0.14385	-0.05786	0.08599
μ [Debye]			0.37702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34935367	Eh
Dispersion correction	-0.02156718	Eh
Final Single Point Energy	-1144.21969011	Eh
CPCM Dielectric	-0.09609067	Eh
Nuclear Repulsion	1476.51622557	Eh

Report data

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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

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