Temephos_CONF574_octanol

Title:	Temephos_CONF574_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392378
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF574_octanol
S	-0.013115	-3.299127	-0.385469
S	-3.982973	2.179011	0.697038
S	6.088654	2.856881	-1.066188
P	-5.399784	0.890442	0.680643
P	5.505294	1.116824	-0.525241
O	-5.025593	-0.591452	1.212958
O	3.932187	1.105787	-0.175373
O	-6.046288	0.536269	-0.730114
O	-6.684623	1.201684	1.565788
O	5.739869	-0.088766	-1.542531
O	6.119046	0.519599	0.816775
C	-1.497096	-2.457439	0.095907
C	1.169286	-1.980557	-0.329539
C	-3.850678	-1.206633	0.832545
C	3.071485	0.033755	-0.241905
C	-1.544819	-1.684529	1.253975
C	2.392496	-2.196691	0.291648
C	-2.641231	-2.613480	-0.676511
C	0.911040	-0.748416	-0.924941
C	-2.716996	-1.044461	1.615526
C	3.353207	-1.194876	0.332233
C	-3.826490	-1.992596	-0.306141
C	1.856147	0.259249	-0.874241
C	-6.358835	1.565468	-1.675608
C	-6.565145	1.788953	2.866040
C	5.574043	0.078590	-2.954652
C	7.535336	0.504744	1.029620
H	-0.663742	-1.567339	1.871735
H	2.603571	-3.146049	0.767023
H	-2.612945	-3.208047	-1.580475
H	-0.031824	-0.564856	-1.423925
H	-2.753463	-0.435939	2.509474
H	4.288170	-1.379870	0.843357
H	-4.717181	-2.117542	-0.908016
H	1.651225	1.221934	-1.325124
H	-7.130764	2.232548	-1.291177
H	-6.731102	1.065801	-2.566167
H	-5.472109	2.145169	-1.932437
H	-6.007471	1.142047	3.543930
H	-6.079919	2.763457	2.812669
H	-7.576785	1.911833	3.244100
H	4.537777	0.303295	-3.208882
H	6.219845	0.870684	-3.333523
H	5.857012	-0.865287	-3.413478
H	7.694528	0.149928	2.044534
H	8.030984	-0.170456	0.331747
H	7.957848	1.505022	0.929889

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.771956
S1	C12	1.772671
S2	P4	1.915211
S3	P5	1.913304
P4	O8	1.591742
P4	O9	1.590963
P4	O6	1.618452
P5	O7	1.611582
P5	O11	1.591972
P5	O10	1.594789
O6	C14	1.379705
O7	C15	1.376404
O8	C24	1.432095
O9	C25	1.431718
O10	C26	1.431640
O11	C27	1.432271
C12	C18	1.389253
C12	C16	1.393122
C13	C19	1.392611
C13	C17	1.388823
C14	C20	1.387297
C14	C22	1.383809
C15	C21	1.385112
C15	C23	1.388432
C16	C20	1.383620
C16	H28	1.082431
C17	C21	1.388613
C17	H29	1.082504
C18	H30	1.082340
C18	C22	1.388348
C19	H31	1.082438
C19	C23	1.382457
C20	H32	1.082022
C21	H33	1.081493
C22	H34	1.082218
C23	H35	1.082613
C24	H38	1.090091
C24	H36	1.090256
C24	H37	1.086897
C25	H40	1.089932
C25	H39	1.090423
C25	H41	1.086943
C26	H42	1.090400
C26	H43	1.089962
C26	H44	1.086967
C27	H47	1.090421
C27	H45	1.086870
C27	H46	1.090224

Solvation input


CPCM Dielectric	-0.03091646Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73473645	Eh
Nuclear Repulsion	3286.91737331	Eh
Electronic Energy	-6237.65210976	Eh
One Electron Energy	-10605.25513461	Eh
Two Electron Energy	4367.60302485	Eh
Potential Energy	-5893.29735209	Eh
Kinetic Energy	2942.56261564	Eh
Virial Ratio	2.00277721
Dispersion correction	-0.023525576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07235	0.39756	-0.67479
y	-0.34800	-0.69907	-1.04707
z	-2.08825	1.84663	-0.24162
μ [Debye]			3.22525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73473645	Eh
Final Single Point Energy	-2950.75826203
CPCM Dielectric	-0.03091646	Eh
Nuclear Repulsion	3286.91737331	Eh
Dispersion correction	-0.023525576	Eh

Report data

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