Temephos_CONF558_octanol

Title:	Temephos_CONF558_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392389
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_CONF558_octanol
S	0.009270	-2.965021	0.702568
S	-4.686264	2.278321	1.346824
S	6.946987	-0.982293	0.075666
P	-5.740215	1.074424	0.296275
P	5.887629	0.492851	-0.525945
O	-4.933358	0.000713	-0.601154
O	4.563390	0.168888	-1.395126
O	-6.687128	1.710424	-0.812620
O	-6.747842	0.105859	1.058842
O	5.248780	1.414261	0.612285
O	6.671815	1.443068	-1.527855
C	-1.424035	-1.999135	0.321868
C	1.335034	-1.984657	0.060030
C	-3.774542	-0.639800	-0.238814
C	3.507263	-0.551626	-0.878879
C	-1.626078	-1.441238	-0.938071
C	1.380822	-0.601957	0.218453
C	-2.409557	-1.870708	1.292861
C	2.387401	-2.640885	-0.569075
C	-2.788158	-0.742495	-1.210199
C	2.460866	0.118033	-0.261874
C	-3.595177	-1.205709	1.012993
C	3.485401	-1.927131	-1.026581
C	-6.284005	2.851489	-1.575678
C	-7.583633	0.597123	2.113188
C	5.994424	1.768553	1.781040
C	6.048305	2.554458	-2.190049
H	-0.874848	-1.540092	-1.710990
H	0.573526	-0.076637	0.711979
H	-2.262399	-2.290652	2.279711
H	2.356452	-3.713568	-0.711520
H	-2.941664	-0.298261	-2.185435
H	2.484477	1.194756	-0.156516
H	-4.360268	-1.144542	1.775735
H	4.301095	-2.438325	-1.520608
H	-7.119334	3.099295	-2.225802
H	-5.408757	2.630168	-2.187412
H	-6.068584	3.701170	-0.927793
H	-8.133883	-0.258524	2.496315
H	-6.988459	1.030273	2.917409
H	-8.290802	1.340359	1.743557
H	5.352360	2.415992	2.373350
H	6.251307	0.884011	2.363249
H	6.905246	2.310643	1.523382
H	6.852326	3.196367	-2.541753
H	5.465533	2.212948	-3.044785
H	5.409726	3.128061	-1.517992

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	1.769638
S1	C12	1.769811
S2	P4	1.914114
S3	P5	1.913171
P4	O6	1.615318
P4	O9	1.592149
P4	O8	1.590845
P5	O11	1.587981
P5	O10	1.597715
P5	O7	1.616798
O6	C14	1.372735
O7	C15	1.378788
O8	C24	1.430662
O9	C25	1.432317
O10	C26	1.430907
O11	C27	1.436124
C12	C18	1.389451
C12	C16	1.392665
C13	C19	1.390642
C13	C17	1.392499
C14	C20	1.388196
C14	C22	1.385441
C15	C23	1.383585
C15	C21	1.387114
C16	C20	1.383013
C16	H28	1.082369
C17	C21	1.384050
C17	H29	1.082246
C18	C22	1.387892
C18	H30	1.082535
C19	C23	1.387213
C19	H31	1.082542
C20	H32	1.082586
C21	H33	1.082123
C22	H34	1.082073
C23	H35	1.082007
C24	H38	1.090009
C24	H37	1.090532
C24	H36	1.087126
C25	H40	1.090240
C25	H41	1.090465
C25	H39	1.087057
C26	H44	1.090801
C26	H43	1.089665
C26	H42	1.087315
C27	H45	1.087287
C27	H47	1.090167
C27	H46	1.089415

Solvation input


CPCM Dielectric	-0.03246441Eh
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	-2950.73596928	Eh
Nuclear Repulsion	3255.68405006	Eh
Electronic Energy	-6206.42001933	Eh
One Electron Energy	-10542.69515875	Eh
Two Electron Energy	4336.27513942	Eh
Potential Energy	-5893.29230711	Eh
Kinetic Energy	2942.55633783	Eh
Virial Ratio	2.00277977
Dispersion correction	-0.023245477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53845	4.68673	-1.85172
y	13.32098	-10.93167	2.38931
z	-0.14326	-0.32084	-0.46411
μ [Debye]			7.77352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73596928	Eh
Final Single Point Energy	-2950.75921475
CPCM Dielectric	-0.03246441	Eh
Nuclear Repulsion	3255.68405006	Eh
Dispersion correction	-0.023245477	Eh

Report data

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