/15H2O/15-agua/water CONF181

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF181_orca
O	1.813092	1.838003	0.982266
H	-1.512871	3.318494	0.161278
H	0.292333	3.807345	-0.882905
O	2.181077	1.306515	-1.688960
H	2.651266	0.453040	-1.706495
O	3.125140	-1.348515	-1.637683
H	3.801016	-1.703073	-2.223820
H	1.244521	1.041941	-1.759001
H	2.266988	-1.708303	-1.967553
O	-2.442407	2.987398	0.186221
H	-2.998741	3.769638	0.250168
O	0.103641	3.882150	0.058299
H	0.703624	3.229225	0.470084
O	-2.901186	1.097955	-1.820363
H	-2.783877	1.836567	-1.192332
H	-3.290260	0.390998	-1.272665
O	-1.983517	-2.943591	-0.119986
H	-1.722340	-2.940472	-1.045986
H	-1.155345	-2.784067	0.369288
O	-2.748969	0.850372	1.949859
H	-2.700482	1.673215	1.426117
H	-3.192919	0.220182	1.349345
O	-3.715241	-0.876675	0.008356
H	-4.594797	-1.265796	0.033633
H	-3.085270	-1.634828	-0.021909
O	2.943094	-2.215376	0.993669
H	3.057897	-1.971954	0.054025
H	3.171096	-1.396102	1.483109
O	-0.369605	0.142138	-1.497662
H	-1.264713	0.486851	-1.720022
H	-0.351817	0.111588	-0.514965
O	0.352030	-2.514975	1.421968
H	1.329438	-2.443804	1.238197
H	0.277445	-2.893845	2.302854
O	-0.244815	0.113061	1.237099
H	-0.078898	-0.838373	1.416816
H	-1.141248	0.336957	1.580980
O	0.667647	-2.218614	-2.310940
H	0.538183	-2.831278	-1.580023
H	0.192306	-1.400558	-2.035358
O	3.584284	0.140024	2.292064
H	3.001500	0.787987	1.845337
H	2.048835	1.657651	0.043352
H	3.219316	0.062012	3.178693
H	1.061135	1.226502	1.152065

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	0.983974
O1	H43	0.984714
H2	O10	0.987058
H3	O12	0.962842
O4	H5	0.974579
O4	H8	0.975727
O6	H9	0.987262
O6	H7	0.962329
O10	H11	0.962027
O12	H13	0.977680
O14	H15	0.976592
O14	H16	0.975264
O17	H18	0.962133
O17	H19	0.975041
O20	H21	0.976590
O20	H22	0.977163
O23	H24	0.962119
O23	H25	0.986192
O26	H27	0.977428
O26	H28	0.981196
O29	H31	0.983333
O29	H30	0.984627
O32	H33	0.997077
O32	H34	0.961803
O35	H37	0.985888
O35	H36	0.982371
O38	H40	0.985449
O38	H39	0.962475
O41	H44	0.961976
O41	H42	0.979315

Solvation input


CPCM Dielectric	-0.10531250Eh
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	-1144.34278006	Eh
Nuclear Repulsion	1459.94411521	Eh
Electronic Energy	-2604.28689527	Eh
One Electron Energy	-4488.89409820	Eh
Two Electron Energy	1884.60720293	Eh
Potential Energy	-2281.43224372	Eh
Kinetic Energy	1137.08946366	Eh
Virial Ratio	2.00637884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45264	-0.21355	-1.66619
y	-1.56650	-0.24700	-1.81351
z	0.26959	0.00908	0.27867
μ [Debye]			6.29968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34278006	Eh
Dispersion correction	-0.02089667	Eh
Final Single Point Energy	-1144.21866644	Eh
CPCM Dielectric	-0.1053125	Eh
Nuclear Repulsion	1459.94411521	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF181_orca
O	1.813796	1.837174	0.983060
H	-1.512796	3.318454	0.161703
H	0.294095	3.812933	-0.880353
O	2.180427	1.306005	-1.687960
H	2.650592	0.452532	-1.707291
O	3.124449	-1.347965	-1.637942
H	3.800642	-1.702364	-2.223950
H	1.243933	1.041606	-1.760458
H	2.266368	-1.708628	-1.967575
O	-2.442137	2.986701	0.184943
H	-2.999189	3.768464	0.248640
O	0.103209	3.881314	0.060912
H	0.704172	3.227501	0.469981
O	-2.901829	1.096710	-1.820795
H	-2.782482	1.836392	-1.194366
H	-3.290452	0.391149	-1.270980
O	-1.982780	-2.943284	-0.119651
H	-1.721355	-2.939383	-1.045596
H	-1.154934	-2.783509	0.369825
O	-2.747773	0.850781	1.949440
H	-2.701200	1.672659	1.423986
H	-3.191199	0.218550	1.350532
O	-3.714974	-0.876670	0.008567
H	-4.594515	-1.265704	0.035597
H	-3.085073	-1.634972	-0.021923
O	2.942563	-2.214832	0.993289
H	3.057656	-1.970464	0.053936
H	3.172026	-1.396575	1.483690
O	-0.369798	0.141581	-1.498105
H	-1.265098	0.486067	-1.720179
H	-0.351619	0.110856	-0.515301
O	0.351437	-2.514842	1.422337
H	1.328807	-2.443976	1.237519
H	0.277218	-2.892114	2.304717
O	-0.244547	0.112731	1.235687
H	-0.078855	-0.838535	1.416478
H	-1.140292	0.337655	1.580865
O	0.667247	-2.219238	-2.311058
H	0.537050	-2.830479	-1.579139
H	0.191785	-1.400370	-2.037585
O	3.584195	0.139685	2.293962
H	3.004429	0.788269	1.843938
H	2.049097	1.659474	0.043430
H	3.213484	0.060905	3.178213
H	1.061797	1.225370	1.151469

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	0.983955
O1	H43	0.984809
H2	O10	0.987054
H3	O12	0.962857
O4	H5	0.974600
O4	H8	0.975799
O6	H9	0.987440
O6	H7	0.962414
O10	H11	0.962038
O12	H13	0.977735
O14	H15	0.976620
O14	H16	0.975264
O17	H18	0.962150
O17	H19	0.974907
O20	H21	0.976604
O20	H22	0.977258
O23	H24	0.962118
O23	H25	0.986269
O26	H27	0.977418
O26	H28	0.981168
O29	H31	0.983452
O29	H30	0.984657
O32	H33	0.997212
O32	H34	0.962516
O35	H37	0.985950
O35	H36	0.982368
O38	H40	0.985594
O38	H39	0.962430
O41	H44	0.962046
O41	H42	0.979444

Solvation input


CPCM Dielectric	-0.10521870Eh
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	-1144.34283110	Eh
Nuclear Repulsion	1460.05740090	Eh
Electronic Energy	-2604.40023200	Eh
One Electron Energy	-4489.12905032	Eh
Two Electron Energy	1884.72881832	Eh
Potential Energy	-2281.43042495	Eh
Kinetic Energy	1137.08759385	Eh
Virial Ratio	2.00638054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45070	-0.21316	-1.66386
y	-1.55646	-0.24722	-1.80368
z	0.26340	0.00953	0.27294
μ [Debye]			6.27582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3428311	Eh
Dispersion correction	-0.02089925	Eh
Final Single Point Energy	-1144.21867335	Eh
CPCM Dielectric	-0.1052187	Eh
Nuclear Repulsion	1460.0574009	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF181_orca
O	1.813796	1.837174	0.983060
H	-1.512796	3.318454	0.161703
H	0.294095	3.812933	-0.880353
O	2.180427	1.306005	-1.687960
H	2.650592	0.452532	-1.707291
O	3.124449	-1.347965	-1.637942
H	3.800642	-1.702364	-2.223950
H	1.243933	1.041606	-1.760458
H	2.266368	-1.708628	-1.967575
O	-2.442137	2.986701	0.184943
H	-2.999189	3.768464	0.248640
O	0.103209	3.881314	0.060912
H	0.704172	3.227501	0.469981
O	-2.901829	1.096710	-1.820795
H	-2.782482	1.836392	-1.194366
H	-3.290452	0.391149	-1.270980
O	-1.982780	-2.943284	-0.119651
H	-1.721355	-2.939383	-1.045596
H	-1.154934	-2.783509	0.369825
O	-2.747773	0.850781	1.949440
H	-2.701200	1.672659	1.423986
H	-3.191199	0.218550	1.350532
O	-3.714974	-0.876670	0.008567
H	-4.594515	-1.265704	0.035597
H	-3.085073	-1.634972	-0.021923
O	2.942563	-2.214832	0.993289
H	3.057656	-1.970464	0.053936
H	3.172026	-1.396575	1.483690
O	-0.369798	0.141581	-1.498105
H	-1.265098	0.486067	-1.720179
H	-0.351619	0.110856	-0.515301
O	0.351437	-2.514842	1.422337
H	1.328807	-2.443976	1.237519
H	0.277218	-2.892114	2.304717
O	-0.244547	0.112731	1.235687
H	-0.078855	-0.838535	1.416478
H	-1.140292	0.337655	1.580865
O	0.667247	-2.219238	-2.311058
H	0.537050	-2.830479	-1.579139
H	0.191785	-1.400370	-2.037585
O	3.584195	0.139685	2.293962
H	3.004429	0.788269	1.843938
H	2.049097	1.659474	0.043430
H	3.213484	0.060905	3.178213
H	1.061797	1.225370	1.151469

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	0.983955
O1	H43	0.984809
H2	O10	0.987054
H3	O12	0.962857
O4	H5	0.974600
O4	H8	0.975799
O6	H9	0.987440
O6	H7	0.962414
O10	H11	0.962038
O12	H13	0.977735
O14	H15	0.976620
O14	H16	0.975264
O17	H18	0.962150
O17	H19	0.974907
O20	H21	0.976604
O20	H22	0.977258
O23	H24	0.962118
O23	H25	0.986269
O26	H27	0.977418
O26	H28	0.981168
O29	H31	0.983452
O29	H30	0.984657
O32	H33	0.997212
O32	H34	0.962516
O35	H37	0.985950
O35	H36	0.982368
O38	H40	0.985594
O38	H39	0.962430
O41	H44	0.962046
O41	H42	0.979444

Solvation input


CPCM Dielectric	-0.10523846Eh
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	-1144.34286633	Eh
Nuclear Repulsion	1460.05740090	Eh
Electronic Energy	-2604.40026723	Eh
One Electron Energy	-4489.12858746	Eh
Two Electron Energy	1884.72832023	Eh
Potential Energy	-2281.43038577	Eh
Kinetic Energy	1137.08751944	Eh
Virial Ratio	2.00638064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45070	-0.21314	-1.66384
y	-1.55646	-0.24750	-1.80397
z	0.26340	0.00964	0.27305
μ [Debye]			6.27635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34286633	Eh
Dispersion correction	-0.02089925	Eh
Final Single Point Energy	-1144.21870858	Eh
CPCM Dielectric	-0.10523846	Eh
Nuclear Repulsion	1460.0574009	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF181_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496749
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