/15H2O/15-agua/water CONF327

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF327_orca
O	3.197838	0.805594	0.371246
H	-2.271022	3.251125	0.466985
H	-0.440651	4.263356	-0.699371
O	3.880706	-2.854693	-1.116860
H	3.165797	-3.454900	-1.356713
O	3.098831	-0.468277	-2.184785
H	3.098723	0.059447	-1.367364
H	3.645532	-2.008032	-1.563370
H	2.160646	-0.697559	-2.330084
O	-3.170002	2.915651	0.658110
H	-3.668670	3.673844	0.983454
O	-0.532503	3.577511	-0.029814
H	-0.444274	2.730166	-0.515973
O	-3.220487	1.034419	-1.560653
H	-3.406242	1.712347	-0.891876
H	-3.364833	0.184203	-1.098160
O	-1.125991	-2.710625	-0.666742
H	-0.627839	-2.217181	-1.345839
H	-0.562910	-2.653087	0.127938
O	-3.013497	0.473778	2.051922
H	-3.126212	1.347168	1.631906
H	-3.235328	-0.168443	1.353763
O	-3.344251	-1.302732	-0.113406
H	-4.088186	-1.904475	-0.213412
H	-2.532506	-1.832951	-0.314689
O	3.095898	-1.827444	1.316554
H	3.403386	-2.283291	0.502986
H	3.121944	-0.880700	1.073319
O	-0.529218	1.020898	-1.076516
H	-1.488053	1.019264	-1.306720
H	-0.484590	0.672678	-0.154186
O	0.510651	-2.305446	1.562454
H	0.380716	-2.767479	2.396476
H	1.493152	-2.172382	1.470602
O	-0.358580	0.261898	1.539866
H	-0.085008	-0.678661	1.610609
H	-1.299332	0.317213	1.828029
O	0.394973	-1.101619	-2.420757
H	0.062766	-0.282304	-1.977783
H	0.062824	-1.055343	-3.323514
O	1.437288	2.283064	1.777028
H	0.784748	1.552105	1.838933
H	4.073498	1.161624	0.549926
H	0.996032	2.923025	1.198581
H	2.566839	1.403657	0.840910

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	H45	0.988141
O1	H43	0.962011
H2	O10	0.978385
H3	O12	0.962874
O4	H5	0.963780
O4	H8	0.985654
O6	H9	0.976664
O6	H7	0.972970
O10	H11	0.964041
O12	H13	0.980881
O14	H15	0.970234
O14	H16	0.978572
O17	H18	0.976122
O17	H19	0.975647
O20	H22	0.974209
O20	H21	0.975668
O23	H25	0.990241
O23	H24	0.962047
O26	H27	0.981956
O26	H28	0.977837
O29	H30	0.986084
O29	H31	0.986885
O32	H34	0.995716
O32	H33	0.962263
O35	H36	0.982088
O35	H37	0.985450
O38	H40	0.963034
O38	H39	0.988870
O41	H44	0.968947
O41	H42	0.981805

Solvation input


CPCM Dielectric	-0.09951801Eh
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	-1144.34359214	Eh
Nuclear Repulsion	1447.75904520	Eh
Electronic Energy	-2592.10263734	Eh
One Electron Energy	-4465.36739348	Eh
Two Electron Energy	1873.26475614	Eh
Potential Energy	-2281.40601066	Eh
Kinetic Energy	1137.06241852	Eh
Virial Ratio	2.00640350

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29096	-0.30637	-2.59733
y	1.34051	0.25493	1.59543
z	-0.66583	-0.02402	-0.68986
μ [Debye]			7.94386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34359214	Eh
Dispersion correction	-0.02044651	Eh
Final Single Point Energy	-1144.21748659	Eh
CPCM Dielectric	-0.09951801	Eh
Nuclear Repulsion	1447.7590452	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF327_orca
O	3.199058	0.804305	0.371391
H	-2.269489	3.250097	0.471051
H	-0.446941	4.264207	-0.700701
O	3.878762	-2.857791	-1.119063
H	3.161578	-3.454777	-1.354046
O	3.099588	-0.469617	-2.181686
H	3.099246	0.057030	-1.363576
H	3.643164	-2.010632	-1.563265
H	2.160277	-0.695336	-2.326948
O	-3.169136	2.914257	0.656762
H	-3.671860	3.671568	0.972488
O	-0.535747	3.579536	-0.030046
H	-0.446283	2.732135	-0.515368
O	-3.219570	1.035155	-1.558877
H	-3.403446	1.710304	-0.887367
H	-3.367486	0.184164	-1.098096
O	-1.125277	-2.709502	-0.667416
H	-0.631241	-2.211475	-1.345386
H	-0.560917	-2.651444	0.126262
O	-3.010317	0.472925	2.052031
H	-3.126223	1.345367	1.631076
H	-3.236142	-0.169140	1.354485
O	-3.343495	-1.302691	-0.111934
H	-4.086100	-1.905788	-0.212968
H	-2.529906	-1.831606	-0.311324
O	3.097451	-1.828607	1.315888
H	3.399199	-2.281978	0.499666
H	3.124690	-0.881536	1.074116
O	-0.529304	1.023187	-1.077481
H	-1.488290	1.021954	-1.307160
H	-0.485959	0.672050	-0.156093
O	0.512200	-2.305175	1.561306
H	0.379864	-2.766752	2.395212
H	1.495338	-2.171471	1.471480
O	-0.357880	0.261317	1.536126
H	-0.082830	-0.679062	1.611163
H	-1.298084	0.315674	1.825331
O	0.395326	-1.100387	-2.419436
H	0.064118	-0.279686	-1.977982
H	0.063017	-1.054172	-3.321933
O	1.438118	2.281311	1.776446
H	0.782562	1.553596	1.836396
H	4.074012	1.161462	0.551608
H	0.999489	2.922514	1.198572
H	2.567480	1.400920	0.842313

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	H45	0.988235
O1	H43	0.962073
H2	O10	0.978081
H3	O12	0.962517
O4	H5	0.962269
O4	H8	0.985140
O6	H9	0.976911
O6	H7	0.972965
O10	H11	0.962255
O12	H13	0.980627
O14	H15	0.969826
O14	H16	0.978971
O17	H18	0.975575
O17	H19	0.975601
O20	H22	0.974584
O20	H21	0.975598
O23	H25	0.990674
O23	H24	0.961975
O26	H27	0.981232
O26	H28	0.977824
O29	H30	0.986108
O29	H31	0.986981
O32	H34	0.996246
O32	H33	0.962271
O35	H36	0.982647
O35	H37	0.985179
O38	H40	0.962843
O38	H39	0.989005
O41	H44	0.968233
O41	H42	0.981283

Solvation input


CPCM Dielectric	-0.09956741Eh
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	-1144.34365600	Eh
Nuclear Repulsion	1448.08347076	Eh
Electronic Energy	-2592.42712676	Eh
One Electron Energy	-4465.99538642	Eh
Two Electron Energy	1873.56825965	Eh
Potential Energy	-2281.42150739	Eh
Kinetic Energy	1137.07785139	Eh
Virial Ratio	2.00638989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31123	-0.30370	-2.61494
y	1.34988	0.25584	1.60572
z	-0.65675	-0.02042	-0.67716
μ [Debye]			7.98738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.343656	Eh
Dispersion correction	-0.02045928	Eh
Final Single Point Energy	-1144.2174908	Eh
CPCM Dielectric	-0.09956741	Eh
Nuclear Repulsion	1448.08347076	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF327_orca
O	3.199058	0.804305	0.371391
H	-2.269489	3.250097	0.471051
H	-0.446941	4.264207	-0.700701
O	3.878762	-2.857791	-1.119063
H	3.161578	-3.454777	-1.354046
O	3.099588	-0.469617	-2.181686
H	3.099246	0.057030	-1.363576
H	3.643164	-2.010632	-1.563265
H	2.160277	-0.695336	-2.326948
O	-3.169136	2.914257	0.656762
H	-3.671860	3.671568	0.972488
O	-0.535747	3.579536	-0.030046
H	-0.446283	2.732135	-0.515368
O	-3.219570	1.035155	-1.558877
H	-3.403446	1.710304	-0.887367
H	-3.367486	0.184164	-1.098096
O	-1.125277	-2.709502	-0.667416
H	-0.631241	-2.211475	-1.345386
H	-0.560917	-2.651444	0.126262
O	-3.010317	0.472925	2.052031
H	-3.126223	1.345367	1.631076
H	-3.236142	-0.169140	1.354485
O	-3.343495	-1.302691	-0.111934
H	-4.086100	-1.905788	-0.212968
H	-2.529906	-1.831606	-0.311324
O	3.097451	-1.828607	1.315888
H	3.399199	-2.281978	0.499666
H	3.124690	-0.881536	1.074116
O	-0.529304	1.023187	-1.077481
H	-1.488290	1.021954	-1.307160
H	-0.485959	0.672050	-0.156093
O	0.512200	-2.305175	1.561306
H	0.379864	-2.766752	2.395212
H	1.495338	-2.171471	1.471480
O	-0.357880	0.261317	1.536126
H	-0.082830	-0.679062	1.611163
H	-1.298084	0.315674	1.825331
O	0.395326	-1.100387	-2.419436
H	0.064118	-0.279686	-1.977982
H	0.063017	-1.054172	-3.321933
O	1.438118	2.281311	1.776446
H	0.782562	1.553596	1.836396
H	4.074012	1.161462	0.551608
H	0.999489	2.922514	1.198572
H	2.567480	1.400920	0.842313

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	H45	0.988235
O1	H43	0.962073
H2	O10	0.978081
H3	O12	0.962517
O4	H5	0.962269
O4	H8	0.985140
O6	H9	0.976911
O6	H7	0.972965
O10	H11	0.962255
O12	H13	0.980627
O14	H15	0.969826
O14	H16	0.978971
O17	H18	0.975575
O17	H19	0.975601
O20	H22	0.974584
O20	H21	0.975598
O23	H25	0.990674
O23	H24	0.961975
O26	H27	0.981232
O26	H28	0.977824
O29	H30	0.986108
O29	H31	0.986981
O32	H34	0.996246
O32	H33	0.962271
O35	H36	0.982647
O35	H37	0.985179
O38	H40	0.962843
O38	H39	0.989005
O41	H44	0.968233
O41	H42	0.981283

Solvation input


CPCM Dielectric	-0.09956805Eh
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	-1144.34362303	Eh
Nuclear Repulsion	1448.08347076	Eh
Electronic Energy	-2592.42709379	Eh
One Electron Energy	-4465.99390893	Eh
Two Electron Energy	1873.56681514	Eh
Potential Energy	-2281.41951267	Eh
Kinetic Energy	1137.07588964	Eh
Virial Ratio	2.00639160

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31123	-0.30369	-2.61492
y	1.34988	0.25598	1.60585
z	-0.65675	-0.02039	-0.67713
μ [Debye]			7.98752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34362303	Eh
Dispersion correction	-0.02045928	Eh
Final Single Point Energy	-1144.21745782	Eh
CPCM Dielectric	-0.09956805	Eh
Nuclear Repulsion	1448.08347076	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF327_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496789
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 )

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