Temephos_CONF680_octanol

Title:	Temephos_CONF680_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392329
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_CONF680_octanol
S	-0.344019	-3.011966	-0.763328
S	-4.293104	2.668056	0.678308
S	5.785515	-0.169856	-2.348447
P	-5.476769	1.198217	1.018509
P	5.575751	0.743344	-0.678777
O	-4.834204	-0.087637	1.761731
O	4.549621	0.086043	0.386990
O	-6.224396	0.605459	-0.262136
O	-6.663314	1.397967	2.056192
O	6.874167	0.903174	0.226767
O	5.014210	2.231182	-0.705479
C	-1.634458	-2.088171	0.020774
C	1.101970	-2.052890	-0.424119
C	-3.771581	-0.750118	1.175467
C	3.411803	-0.609088	0.067894
C	-1.408205	-1.052231	0.920449
C	1.342333	-0.863045	-1.104947
C	-2.943716	-2.459470	-0.280443
C	2.031969	-2.516968	0.498124
C	-2.476766	-0.376601	1.490062
C	2.488541	-0.128925	-0.851943
C	-4.012871	-1.796840	0.299328
C	3.195080	-1.802032	0.737441
C	-5.748962	0.787892	-1.599192
C	-7.484843	2.568565	1.989454
C	7.828816	-0.157835	0.343047
C	5.565573	3.207887	-1.596571
H	-0.402673	-0.753148	1.183619
H	0.628581	-0.495984	-1.830990
H	-3.140598	-3.266024	-0.976357
H	1.853878	-3.440337	1.033313
H	-2.294611	0.431023	2.186569
H	2.643851	0.809773	-1.367292
H	-5.026225	-2.095788	0.063689
H	3.923908	-2.165211	1.450501
H	-6.508763	0.369176	-2.254262
H	-4.807435	0.263835	-1.761374
H	-5.617697	1.844204	-1.830276
H	-7.981301	2.653784	1.022145
H	-8.237963	2.461412	2.765746
H	-6.899870	3.468680	2.178527
H	8.302372	-0.363631	-0.616601
H	8.581635	0.180664	1.050309
H	7.367954	-1.070045	0.723561
H	5.005774	4.125439	-1.435021
H	6.618689	3.390007	-1.380708
H	5.454780	2.897639	-2.635654

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	1.767986
S1	C12	1.770154
S2	P4	1.917610
S3	P5	1.914610
P4	O8	1.596985
P4	O9	1.588891
P4	O6	1.618236
P5	O10	1.591050
P5	O11	1.590504
P5	O7	1.618903
O6	C14	1.382662
O7	C15	1.371007
O8	C24	1.430747
O9	C25	1.431665
O10	C26	1.431997
O11	C27	1.432480
C12	C18	1.393826
C12	C16	1.390603
C13	C17	1.391773
C13	C19	1.389532
C14	C22	1.386170
C14	C20	1.383846
C15	C23	1.385055
C15	C21	1.388909
C16	C20	1.386635
C16	H28	1.081575
C17	H29	1.082273
C17	C21	1.384462
C18	C22	1.385029
C18	H30	1.083323
C19	C23	1.386086
C19	H31	1.082014
C20	H32	1.081924
C21	H33	1.082063
C22	H34	1.082489
C23	H35	1.082379
C24	H36	1.087077
C24	H38	1.089232
C24	H37	1.089684
C25	H39	1.090605
C25	H41	1.090022
C25	H40	1.086877
C26	H43	1.086986
C26	H44	1.090556
C26	H42	1.089739
C27	H47	1.090056
C27	H46	1.090329
C27	H45	1.086911

Solvation input


CPCM Dielectric	-0.03118457Eh
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	-2950.73507600	Eh
Nuclear Repulsion	3277.36794462	Eh
Electronic Energy	-6228.10302063	Eh
One Electron Energy	-10586.20597412	Eh
Two Electron Energy	4358.10295349	Eh
Potential Energy	-5893.30144774	Eh
Kinetic Energy	2942.56637174	Eh
Virial Ratio	2.00277605
Dispersion correction	-0.023630730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22798	0.42422	0.19625
y	6.52144	-5.87286	0.64857
z	-2.67014	2.45968	-0.21046
μ [Debye]			1.80352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.735076	Eh
Final Single Point Energy	-2950.75870673
CPCM Dielectric	-0.03118457	Eh
Nuclear Repulsion	3277.36794462	Eh
Dispersion correction	-0.023630730	Eh

Report data

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