Temephos_CONF142_octanol

Title:	Temephos_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392571
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_CONF142_octanol
S	0.221096	-3.834149	0.351068
S	-4.244417	1.725992	2.767013
S	2.985259	2.266629	-1.292366
P	-4.714084	1.247759	0.970895
P	4.607206	1.270677	-1.075274
O	-4.519883	-0.299777	0.554573
O	4.557235	-0.281851	-1.529557
O	-3.942587	1.972027	-0.215725
O	-6.234294	1.443233	0.548816
O	5.882654	1.759601	-1.890295
O	5.190041	1.128721	0.398301
C	-1.151935	-2.714547	0.411130
C	1.514202	-2.770523	-0.227980
C	-3.370987	-1.046609	0.545950
C	3.545438	-1.110986	-1.094028
C	-2.406724	-3.183684	0.036302
C	1.395094	-2.096746	-1.440863
C	-1.023759	-1.406763	0.864752
C	2.670951	-2.633074	0.528779
C	-3.515003	-2.357966	0.115952
C	2.403424	-1.251968	-1.869208
C	-2.123396	-0.564618	0.920702
C	3.696023	-1.805474	0.093641
C	-3.480838	3.322799	-0.112851
C	-7.313240	1.096630	1.422031
C	5.766226	2.213062	-3.242765
C	5.104630	2.202116	1.341501
H	-2.526846	-4.195633	-0.329245
H	0.506656	-2.216390	-2.047326
H	-0.059565	-1.023143	1.172557
H	2.771649	-3.156499	1.470587
H	-4.489718	-2.725927	-0.177933
H	2.309595	-0.716354	-2.804599
H	-1.984371	0.448504	1.273181
H	4.597874	-1.698746	0.681999
H	-2.879118	3.511147	-0.998335
H	-2.866406	3.465086	0.775845
H	-4.316923	4.021888	-0.091574
H	-7.376868	0.016465	1.556732
H	-7.205972	1.578433	2.394098
H	-8.223941	1.451105	0.945938
H	5.443075	1.407403	-3.902851
H	5.068175	3.047112	-3.319878
H	6.755942	2.546101	-3.544705
H	5.643033	3.082992	0.991136
H	4.066277	2.466288	1.540947
H	5.566116	1.844186	2.258247

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	1.771643
S1	C12	1.772662
S2	P4	1.917116
S3	P5	1.915662
P4	O8	1.589918
P4	O9	1.589780
P4	O6	1.614282
P5	O11	1.590997
P5	O10	1.590620
P5	O7	1.618398
O6	C14	1.370326
O7	C15	1.378725
O8	C24	1.431216
O9	C25	1.430651
O10	C26	1.431208
O11	C27	1.431467
C12	C16	1.391072
C12	C18	1.390144
C13	C19	1.389117
C13	C17	1.392569
C14	C22	1.388970
C14	C20	1.387550
C15	C23	1.384033
C15	C21	1.387435
C16	H28	1.082633
C16	C20	1.384354
C17	H29	1.082328
C17	C21	1.383423
C18	C22	1.386196
C18	H30	1.082395
C19	H31	1.082181
C19	C23	1.387458
C20	H32	1.082512
C21	H33	1.081962
C22	H34	1.081659
C23	H35	1.082077
C24	H37	1.089749
C24	H36	1.087025
C24	H38	1.090053
C25	H40	1.090209
C25	H41	1.087057
C25	H39	1.090390
C26	H44	1.087024
C26	H43	1.090349
C26	H42	1.090517
C27	H45	1.090218
C27	H47	1.086971
C27	H46	1.089836

Solvation input


CPCM Dielectric	-0.02931715Eh
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	-2950.73444113	Eh
Nuclear Repulsion	3343.65448251	Eh
Electronic Energy	-6294.38892364	Eh
One Electron Energy	-10719.02232528	Eh
Two Electron Energy	4424.63340164	Eh
Potential Energy	-5893.30275179	Eh
Kinetic Energy	2942.56831066	Eh
Virial Ratio	2.00277517
Dispersion correction	-0.023181656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90013	-0.49208	0.40805
y	9.49957	-8.47803	1.02154
z	-1.95793	1.22472	-0.73322
μ [Debye]			3.36024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73444113	Eh
Final Single Point Energy	-2950.75762279
CPCM Dielectric	-0.02931715	Eh
Nuclear Repulsion	3343.65448251	Eh
Dispersion correction	-0.023181656	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License