Temephos_CONF441_octanol

Title:	Temephos_CONF441_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392454
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_CONF441_octanol
S	0.011532	-3.281537	0.175854
S	-6.486983	-0.881208	0.740756
S	4.084163	2.235454	0.491135
P	-5.522640	0.740139	0.403164
P	5.341762	1.185019	-0.499677
O	-4.329775	0.644583	-0.686382
O	5.145038	-0.417958	-0.419997
O	-4.856871	1.435945	1.676915
O	-6.284442	1.943528	-0.304239
O	5.396775	1.388963	-2.076790
O	6.880576	1.312275	-0.110973
C	-1.233964	-2.056648	-0.112695
C	1.508740	-2.354946	-0.003929
C	-3.303552	-0.257804	-0.487143
C	3.919274	-1.027331	-0.289472
C	-2.353517	-2.421619	-0.852897
C	1.761990	-1.603117	-1.148248
C	-1.153284	-0.777010	0.430037
C	2.475261	-2.440953	0.990854
C	-3.398673	-1.527298	-1.030122
C	2.960665	-0.926605	-1.288482
C	-2.182705	0.128327	0.233953
C	3.686146	-1.779221	0.847851
C	-4.633437	0.762599	2.919796
C	-7.517346	2.414940	0.253161
C	5.466742	2.701841	-2.644685
C	7.291883	1.332616	1.260552
H	-2.418915	-3.406833	-1.296908
H	1.023545	-1.539133	-1.937069
H	-0.289091	-0.477274	1.008813
H	2.285757	-3.014992	1.888623
H	-4.269821	-1.813926	-1.603936
H	3.151710	-0.350949	-2.184990
H	-2.112800	1.126772	0.646398
H	4.439631	-1.844202	1.622404
H	-5.529324	0.242043	3.256756
H	-4.372734	1.530983	3.643487
H	-3.812623	0.050541	2.839549
H	-8.276765	1.632541	0.244324
H	-7.380304	2.775806	1.273359
H	-7.846438	3.240193	-0.372892
H	6.359577	3.231411	-2.311123
H	5.513810	2.570453	-3.722562
H	4.581455	3.285669	-2.392484
H	6.967996	0.434059	1.787177
H	8.378186	1.368972	1.257947
H	6.902732	2.212799	1.772149

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	1.769894
S1	C12	1.770558
S2	P4	1.916427
S3	P5	1.914857
P4	O8	1.596821
P4	O9	1.590254
P4	O6	1.618384
P5	O11	1.592242
P5	O10	1.591196
P5	O7	1.616968
O6	C14	1.380990
O7	C15	1.375089
O8	C24	1.431108
O9	C25	1.432821
O10	C26	1.432148
O11	C27	1.432015
C12	C18	1.392315
C12	C16	1.390864
C13	C19	1.389659
C13	C17	1.392425
C14	C20	1.384012
C14	C22	1.387579
C15	C23	1.383181
C15	C21	1.388200
C16	H28	1.082621
C16	C20	1.386928
C17	C21	1.383530
C17	H29	1.082420
C18	C22	1.384844
C18	H30	1.082429
C19	C23	1.387293
C19	H31	1.082322
C20	H32	1.081812
C21	H33	1.082407
C22	H34	1.082539
C23	H35	1.082541
C24	H36	1.089557
C24	H37	1.087248
C24	H38	1.089588
C25	H41	1.086870
C25	H39	1.090387
C25	H40	1.090784
C26	H42	1.090350
C26	H43	1.086875
C26	H44	1.090043
C27	H45	1.090707
C27	H47	1.089905
C27	H46	1.086914

Solvation input


CPCM Dielectric	-0.03110465Eh
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	-2950.73527070	Eh
Nuclear Repulsion	3294.86425268	Eh
Electronic Energy	-6245.59952338	Eh
One Electron Energy	-10621.25156326	Eh
Two Electron Energy	4375.65203988	Eh
Potential Energy	-5893.30010261	Eh
Kinetic Energy	2942.56483191	Eh
Virial Ratio	2.00277664
Dispersion correction	-0.023841385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.64853	-2.31864	1.32989
y	9.27919	-7.91224	1.36695
z	4.89010	-4.16460	0.72550
μ [Debye]			5.18646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7352707	Eh
Final Single Point Energy	-2950.75911209
CPCM Dielectric	-0.03110465	Eh
Nuclear Repulsion	3294.86425268	Eh
Dispersion correction	-0.023841385	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License