Temephos_CONF156_octanol

Title:	Temephos_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392560
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_CONF156_octanol
S	0.100620	-3.464557	0.348322
S	-4.063788	1.701730	-1.188991
S	4.760310	1.671823	1.724923
P	-5.259052	0.992074	0.128063
P	5.368263	1.176421	-0.016924
O	-5.045751	-0.566284	0.507529
O	4.250115	0.526694	-1.000695
O	-6.814509	1.010071	-0.210239
O	-5.240494	1.641694	1.580703
O	5.926366	2.316077	-0.977727
O	6.570259	0.139287	0.013560
C	-1.408194	-2.541253	0.382827
C	1.302251	-2.218735	-0.020346
C	-3.821825	-1.191107	0.469816
C	3.300608	-0.390603	-0.627951
C	-2.466592	-2.951950	-0.417360
C	2.573800	-2.359026	0.523823
C	-1.571010	-1.453259	1.237010
C	1.041188	-1.155075	-0.879905
C	-3.679046	-2.278777	-0.372290
C	3.581025	-1.458268	0.210445
C	-2.772277	-0.767885	1.274780
C	2.031850	-0.232477	-1.166424
C	-7.288582	0.674194	-1.519037
C	-5.276611	3.064542	1.748436
C	5.189795	3.522539	-1.205604
C	7.220455	-0.325660	-1.180606
H	-2.349014	-3.790047	-1.091903
H	2.793896	-3.173848	1.202004
H	-0.758031	-1.130445	1.874601
H	0.062997	-1.031361	-1.326187
H	-4.502943	-2.593981	-0.999580
H	4.567234	-1.607510	0.629976
H	-2.888721	0.074127	1.944908
H	1.822912	0.600428	-1.825772
H	-6.865721	1.338736	-2.272636
H	-8.368361	0.797040	-1.498633
H	-7.050988	-0.359647	-1.772246
H	-4.458107	3.544711	1.211469
H	-6.226780	3.476067	1.407485
H	-5.166079	3.254413	2.812869
H	4.248746	3.320391	-1.717889
H	4.988882	4.042022	-0.268241
H	5.811115	4.152140	-1.837367
H	7.824199	-1.181206	-0.889334
H	6.503260	-0.641946	-1.938053
H	7.870074	0.446564	-1.590899

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	1.769719
S1	C12	1.769237
S2	P4	1.914915
S3	P5	1.910252
P4	O9	1.591387
P4	O8	1.591923
P4	O6	1.618015
P5	O7	1.624871
P5	O10	1.591677
P5	O11	1.587882
O6	C14	1.374708
O7	C15	1.371837
O8	C24	1.431960
O9	C25	1.433156
O10	C26	1.431787
O11	C27	1.436998
C12	C18	1.392792
C12	C16	1.388948
C13	C17	1.390194
C13	C19	1.392253
C14	C22	1.388753
C14	C20	1.382951
C15	C23	1.387337
C15	C21	1.386164
C16	C20	1.387529
C16	H28	1.082238
C17	H29	1.082731
C17	C21	1.387110
C18	C22	1.383549
C18	H30	1.082435
C19	H31	1.082280
C19	C23	1.383724
C20	H32	1.082429
C21	H33	1.082076
C22	H34	1.082412
C23	H35	1.082648
C24	H36	1.090110
C24	H37	1.086936
C24	H38	1.090593
C25	H40	1.090147
C25	H39	1.090342
C25	H41	1.086870
C26	H44	1.086996
C26	H42	1.090355
C26	H43	1.090357
C27	H46	1.090014
C27	H45	1.086879
C27	H47	1.089346

Solvation input


CPCM Dielectric	-0.03262545Eh
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	-2950.73667037	Eh
Nuclear Repulsion	3299.51283720	Eh
Electronic Energy	-6250.24950757	Eh
One Electron Energy	-10630.64621907	Eh
Two Electron Energy	4380.39671150	Eh
Potential Energy	-5893.29098078	Eh
Kinetic Energy	2942.55431041	Eh
Virial Ratio	2.00278070
Dispersion correction	-0.023668749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01031	1.26607	-0.74424
y	6.72124	-6.15646	0.56478
z	-7.72116	5.92542	-1.79574
μ [Debye]			5.14520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73667037	Eh
Final Single Point Energy	-2950.76033912
CPCM Dielectric	-0.03262545	Eh
Nuclear Repulsion	3299.5128372	Eh
Dispersion correction	-0.023668749	Eh

Report data

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