Temephos_CONF845_octanol

Title:	Temephos_CONF845_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392271
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_CONF845_octanol
S	0.058715	-2.550062	0.981054
S	-5.337554	1.506460	2.203151
S	6.737550	-0.756425	0.204328
P	-6.032115	0.694528	0.617090
P	5.917047	0.595933	-0.877506
O	-4.926268	0.268948	-0.496862
O	4.473000	1.133476	-0.383192
O	-7.019516	1.537570	-0.303403
O	-6.871900	-0.617522	0.918486
O	6.701024	1.968739	-1.040143
O	5.578152	0.226890	-2.387004
C	-1.396240	-1.656216	0.516273
C	1.357034	-1.425463	0.556871
C	-3.761943	-0.373571	-0.135058
C	3.452565	0.259934	-0.074633
C	-2.528202	-2.397242	0.189392
C	1.515709	-0.969618	-0.749740
C	-1.460499	-0.265819	0.514976
C	2.256794	-1.033885	1.540106
C	-3.717918	-1.757231	-0.121943
C	2.556498	-0.115072	-1.066146
C	-2.639831	0.376229	0.178522
C	3.318284	-0.198290	1.223688
C	-6.671150	2.845360	-0.767597
C	-7.558969	-1.352779	-0.105675
C	7.363978	2.594263	0.062340
C	6.548920	-0.388767	-3.239177
H	-2.490276	-3.479424	0.171637
H	0.823219	-1.273972	-1.523886
H	-0.595219	0.328865	0.775633
H	2.132960	-1.375145	2.559510
H	-4.594591	-2.338732	-0.378445
H	2.669263	0.256147	-2.076409
H	-2.685157	1.457103	0.166398
H	4.019236	0.109262	1.988037
H	-6.341528	3.481322	0.055014
H	-7.568628	3.270826	-1.209128
H	-5.888043	2.795710	-1.524613
H	-6.978240	-1.425491	-1.025200
H	-7.720528	-2.353951	0.286228
H	-8.522401	-0.892451	-0.320915
H	7.900017	3.449306	-0.341882
H	6.645599	2.941144	0.805663
H	8.074727	1.914510	0.532840
H	6.952995	-1.295882	-2.788491
H	6.035025	-0.646936	-4.161673
H	7.363382	0.300280	-3.463442

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	1.769262
S1	C12	1.769711
S2	P4	1.912391
S3	P5	1.916367
P4	O6	1.626316
P4	O8	1.591536
P4	O9	1.586680
P5	O7	1.618200
P5	O10	1.589235
P5	O11	1.590480
O6	C14	1.378182
O7	C15	1.378250
O8	C24	1.430786
O9	C25	1.435818
O10	C26	1.430474
O11	C27	1.430952
C12	C18	1.391882
C12	C16	1.391872
C13	C17	1.392912
C13	C19	1.389119
C14	C20	1.384422
C14	C22	1.385521
C15	C23	1.383343
C15	C21	1.388043
C16	H28	1.082992
C16	C20	1.386351
C17	C21	1.383331
C17	H29	1.082347
C18	C22	1.384287
C18	H30	1.081804
C19	C23	1.387480
C19	H31	1.082117
C20	H32	1.082817
C21	H33	1.082197
C22	H34	1.081892
C23	H35	1.081735
C24	H36	1.090774
C24	H38	1.090319
C24	H37	1.086940
C25	H40	1.087214
C25	H41	1.089234
C25	H39	1.089981
C26	H42	1.087121
C26	H44	1.090229
C26	H43	1.090378
C27	H46	1.087078
C27	H45	1.090528
C27	H47	1.090151

Solvation input


CPCM Dielectric	-0.03349103Eh
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	-2950.73612676	Eh
Nuclear Repulsion	3251.63970025	Eh
Electronic Energy	-6202.37582700	Eh
One Electron Energy	-10534.80847824	Eh
Two Electron Energy	4332.43265123	Eh
Potential Energy	-5893.31269618	Eh
Kinetic Energy	2942.57656942	Eh
Virial Ratio	2.00277293
Dispersion correction	-0.023612312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43540	0.35666	-0.07874
y	4.24958	-3.51123	0.73835
z	-11.12736	8.41040	-2.71696
μ [Debye]			7.15922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73612676	Eh
Final Single Point Energy	-2950.75973907
CPCM Dielectric	-0.03349103	Eh
Nuclear Repulsion	3251.63970025	Eh
Dispersion correction	-0.023612312	Eh

Report data

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