Temephos_CONF130_octanol

Title:	Temephos_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392584
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_CONF130_octanol
S	0.198817	-3.777433	0.336819
S	-4.526227	1.319679	2.882914
S	3.179127	2.294616	-1.301274
P	-4.839644	1.176738	0.998395
P	4.757078	1.233359	-1.071821
O	-4.557583	-0.258505	0.315348
O	4.640757	-0.326596	-1.487135
O	-3.997140	2.118743	0.032230
O	-6.329517	1.417963	0.495216
O	6.045707	1.649742	-1.906930
O	5.343416	1.101498	0.401443
C	-1.183078	-2.668730	0.335437
C	1.507155	-2.716463	-0.210987
C	-3.413773	-1.011423	0.372690
C	3.592756	-1.108571	-1.051039
C	-1.078117	-1.355995	0.780673
C	1.426242	-2.048382	-1.430548
C	-2.420841	-3.148178	-0.080076
C	2.647539	-2.588138	0.571717
C	-2.182544	-0.519063	0.786415
C	2.461243	-1.229426	-1.845340
C	-3.536399	-2.327858	-0.046670
C	3.699581	-1.786824	0.150370
C	-3.725235	3.483529	0.368279
C	-7.458906	0.953895	1.243659
C	5.936116	2.124425	-3.253351
C	5.294026	2.194424	1.325699
H	-0.127559	-0.963043	1.117456
H	0.549151	-2.155002	-2.055756
H	-2.523795	-4.164266	-0.439517
H	2.718273	-3.102469	1.521225
H	-2.054977	0.501716	1.119624
H	2.397670	-0.702911	-2.788450
H	-4.497541	-2.705999	-0.370870
H	4.589436	-1.692986	0.758792
H	-3.117457	3.883633	-0.439306
H	-3.171743	3.554244	1.304591
H	-4.645851	4.062681	0.443900
H	-7.483710	1.404092	2.235802
H	-8.342288	1.259843	0.688836
H	-7.454379	-0.132544	1.336507
H	6.945403	2.363021	-3.579144
H	5.519341	1.360551	-3.910527
H	5.320201	3.022478	-3.303305
H	4.264324	2.486027	1.531331
H	5.757643	1.842080	2.243540
H	5.848575	3.055933	0.953101

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	1.771298
S1	C12	1.771682
S2	P4	1.915744
S3	P5	1.915423
P4	O8	1.590805
P4	O9	1.590943
P4	O6	1.614322
P5	O11	1.591127
P5	O10	1.591021
P5	O7	1.618480
O6	C14	1.370575
O7	C15	1.378394
O8	C24	1.431608
O9	C25	1.432147
O10	C26	1.431846
O11	C27	1.432193
C12	C16	1.390153
C12	C18	1.390891
C13	C19	1.389089
C13	C17	1.392914
C14	C20	1.389069
C14	C22	1.387048
C15	C23	1.383771
C15	C21	1.387747
C16	C20	1.385730
C16	H28	1.082310
C17	H29	1.082378
C17	C21	1.383462
C18	C22	1.385103
C18	H30	1.082697
C19	H31	1.082176
C19	C23	1.387959
C20	H32	1.081338
C21	H33	1.081996
C22	H34	1.082539
C23	H35	1.082047
C24	H36	1.087047
C24	H38	1.090261
C24	H37	1.089970
C25	H40	1.087105
C25	H39	1.089789
C25	H41	1.090409
C26	H42	1.087074
C26	H44	1.090113
C26	H43	1.090452
C27	H47	1.090207
C27	H46	1.086977
C27	H45	1.089772

Solvation input


CPCM Dielectric	-0.02989214Eh
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	-2950.73529863	Eh
Nuclear Repulsion	3326.30310613	Eh
Electronic Energy	-6277.03840476	Eh
One Electron Energy	-10684.38366156	Eh
Two Electron Energy	4407.34525680	Eh
Potential Energy	-5893.29761483	Eh
Kinetic Energy	2942.56231620	Eh
Virial Ratio	2.00277751
Dispersion correction	-0.023111976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64771	-0.29139	0.35632
y	9.97931	-8.80908	1.17023
z	-1.53015	0.84388	-0.68627
μ [Debye]			3.56519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73529863	Eh
Final Single Point Energy	-2950.75841061
CPCM Dielectric	-0.02989214	Eh
Nuclear Repulsion	3326.30310613	Eh
Dispersion correction	-0.023111976	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License