Temephos_CONF684_octanol

Title:	Temephos_CONF684_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392326
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_CONF684_octanol
S	0.019694	-2.468995	1.087816
S	-5.419762	1.526567	2.154792
S	6.667675	-1.143264	-0.426775
P	-6.095339	0.714605	0.560518
P	6.040306	0.642990	-0.710187
O	-4.970801	0.269124	-0.527101
O	4.461580	0.810454	-1.018629
O	-7.055879	1.564269	-0.382817
O	-6.957572	-0.585943	0.850013
O	6.207269	1.685892	0.479978
O	6.656635	1.451245	-1.934740
C	-1.435161	-1.604194	0.567513
C	1.327256	-1.457254	0.456368
C	-3.805885	-0.355913	-0.136960
C	3.459068	0.034893	-0.493742
C	-2.574146	-2.359000	0.303739
C	1.438116	-1.184433	-0.905072
C	-1.494556	-0.216260	0.476304
C	2.295494	-0.982559	1.331970
C	-3.766174	-1.735929	-0.034649
C	2.497096	-0.432092	-1.379518
C	-2.676927	0.407802	0.115394
C	3.370818	-0.242243	0.860759
C	-6.691280	2.873206	-0.831909
C	-7.634126	-1.314694	-0.186262
C	7.435801	1.793138	1.207452
C	6.857544	0.832753	-3.209338
H	-2.539905	-3.440092	0.355603
H	0.696311	-1.555299	-1.600625
H	-0.623308	0.389381	0.688664
H	2.216772	-1.180814	2.392968
H	-4.646844	-2.330276	-0.243552
H	2.581695	-0.212853	-2.436267
H	-2.719332	1.486081	0.035368
H	4.105092	0.133066	1.561338
H	-7.567320	3.291413	-1.321283
H	-5.869158	2.827746	-1.546762
H	-6.409942	3.512432	0.005839
H	-7.043015	-1.384622	-1.099375
H	-7.803477	-2.317424	0.198354
H	-8.593616	-0.850347	-0.410535
H	7.252436	2.485533	2.025250
H	7.738297	0.828332	1.615606
H	8.232309	2.187275	0.575675
H	7.532579	-0.019631	-3.130600
H	5.911922	0.508879	-3.645490
H	7.305646	1.586392	-3.852073

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	1.769764
S1	C12	1.770649
S2	P4	1.912432
S3	P5	1.914319
P4	O6	1.626639
P4	O8	1.591995
P4	O9	1.587034
P5	O10	1.591230
P5	O11	1.591436
P5	O7	1.617268
O6	C14	1.378372
O7	C15	1.371872
O8	C24	1.431060
O9	C25	1.436200
O10	C26	1.431786
O11	C27	1.430908
C12	C18	1.392195
C12	C16	1.391616
C13	C19	1.389064
C13	C17	1.392925
C14	C20	1.384373
C14	C22	1.386178
C15	C23	1.385376
C15	C21	1.388548
C16	C20	1.386959
C16	H28	1.082877
C17	C21	1.382951
C17	H29	1.082409
C18	C22	1.384814
C18	H30	1.082114
C19	C23	1.387959
C19	H31	1.082229
C20	H32	1.082806
C21	H33	1.082562
C22	H34	1.082076
C23	H35	1.082047
C24	H38	1.090680
C24	H37	1.090397
C24	H36	1.087120
C25	H39	1.089990
C25	H41	1.089283
C25	H40	1.087233
C26	H44	1.090372
C26	H43	1.090387
C26	H42	1.087119
C27	H47	1.087141
C27	H46	1.090561
C27	H45	1.090152

Solvation input


CPCM Dielectric	-0.03437078Eh
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	-2950.73646925	Eh
Nuclear Repulsion	3238.82497682	Eh
Electronic Energy	-6189.56144607	Eh
One Electron Energy	-10509.10490352	Eh
Two Electron Energy	4319.54345745	Eh
Potential Energy	-5893.28090862	Eh
Kinetic Energy	2942.54443937	Eh
Virial Ratio	2.00278400
Dispersion correction	-0.023538256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07142	0.09160	0.02018
y	4.75981	-3.94281	0.81700
z	-9.67824	7.18876	-2.48948
μ [Debye]			6.65999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73646925	Eh
Final Single Point Energy	-2950.76000751
CPCM Dielectric	-0.03437078	Eh
Nuclear Repulsion	3238.82497682	Eh
Dispersion correction	-0.023538256	Eh

Report data

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