Temephos_CONF508_octanol

Title:	Temephos_CONF508_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392422
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_CONF508_octanol
S	0.098183	-2.491071	1.258779
S	-5.428408	2.135147	1.539431
S	6.865336	-0.679647	0.192252
P	-5.981895	0.758510	0.325781
P	5.958605	0.551937	-0.963065
O	-4.845684	0.146546	-0.646091
O	4.495124	1.051657	-0.491516
O	-7.089516	1.146067	-0.748397
O	-6.572497	-0.576228	0.955449
O	6.657843	1.956950	-1.221674
O	5.643603	0.064086	-2.443219
C	-1.350143	-1.650438	0.681624
C	1.405453	-1.429092	0.711359
C	-3.696358	-0.441013	-0.158393
C	3.499683	0.184793	-0.098014
C	-2.454511	-2.425061	0.338114
C	1.543664	-1.085797	-0.631596
C	-1.436072	-0.263062	0.611297
C	2.334580	-0.973770	1.638979
C	-3.635260	-1.821303	-0.066340
C	2.583281	-0.267604	-1.037430
C	-2.603868	0.343060	0.177727
C	3.394157	-0.174135	1.234181
C	-7.102109	2.425235	-1.389944
C	-7.465022	-0.544996	2.073303
C	7.229662	2.712415	-0.149691
C	6.594368	-0.691097	-3.200410
H	-2.400366	-3.505925	0.376587
H	0.834351	-1.447447	-1.364883
H	-0.593143	0.356850	0.886830
H	2.232400	-1.231665	2.685033
H	-4.489170	-2.426739	-0.341597
H	2.677415	0.019803	-2.076618
H	-2.659163	1.420667	0.101104
H	4.111530	0.189354	1.957871
H	-6.246773	2.538417	-2.057114
H	-7.101523	3.233873	-0.658365
H	-8.018842	2.471703	-1.972684
H	-7.672323	-1.580157	2.332890
H	-7.008353	-0.044731	2.927346
H	-8.400425	-0.046470	1.817052
H	6.461750	3.051083	0.546734
H	7.976511	2.129109	0.389851
H	7.708953	3.578353	-0.599411
H	7.481835	-0.097655	-3.422002
H	6.886412	-1.599207	-2.672901
H	6.103943	-0.960236	-4.132639

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	1.770995
S1	C12	1.771276
S2	P4	1.916879
S3	P5	1.916694
P4	O6	1.615553
P4	O8	1.590875
P4	O9	1.589597
P5	O7	1.616742
P5	O10	1.590558
P5	O11	1.589994
O6	C14	1.379864
O7	C15	1.377389
O8	C24	1.431088
O9	C25	1.430795
O10	C26	1.430682
O11	C27	1.430942
C12	C18	1.391812
C12	C16	1.392002
C13	C17	1.393012
C13	C19	1.389631
C14	C20	1.384705
C14	C22	1.386103
C15	C23	1.383730
C15	C21	1.388149
C16	C20	1.386461
C16	H28	1.082903
C17	C21	1.383815
C17	H29	1.082416
C18	H30	1.082007
C18	C22	1.385321
C19	C23	1.387797
C19	H31	1.082210
C20	H32	1.082350
C21	H33	1.082301
C22	H34	1.081742
C23	H35	1.081885
C24	H37	1.090460
C24	H38	1.087265
C24	H36	1.090654
C25	H40	1.090046
C25	H41	1.090491
C25	H39	1.087160
C26	H42	1.090593
C26	H43	1.090475
C26	H44	1.087114
C27	H45	1.090355
C27	H47	1.087200
C27	H46	1.090055

Solvation input


CPCM Dielectric	-0.02939884Eh
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	-2950.73617213	Eh
Nuclear Repulsion	3239.24759129	Eh
Electronic Energy	-6189.98376341	Eh
One Electron Energy	-10510.23079774	Eh
Two Electron Energy	4320.24703433	Eh
Potential Energy	-5893.29938109	Eh
Kinetic Energy	2942.56320897	Eh
Virial Ratio	2.00277750
Dispersion correction	-0.022762347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21775	1.71578	-0.50197
y	4.56035	-3.87188	0.68847
z	-4.75851	3.53763	-1.22088
μ [Debye]			3.78422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73617213	Eh
Final Single Point Energy	-2950.75893447
CPCM Dielectric	-0.02939884	Eh
Nuclear Repulsion	3239.24759129	Eh
Dispersion correction	-0.022762347	Eh

Report data

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