Temephos_CONF125_octanol

Title:	Temephos_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392588
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_CONF125_octanol
S	0.206073	-3.804974	0.334861
S	-4.498966	1.284895	2.890059
S	3.120523	2.284057	-1.297886
P	-4.800763	1.187508	1.001097
P	4.704616	1.231830	-1.069388
O	-4.501996	-0.224625	0.280606
O	4.607363	-0.318857	-1.520909
O	-3.961081	2.161932	0.064724
O	-6.289469	1.430532	0.495754
O	6.000697	1.676926	-1.877722
O	5.270008	1.071878	0.409499
C	-1.166242	-2.683086	0.336282
C	1.513152	-2.751982	-0.232899
C	-3.372563	-0.996372	0.356282
C	3.575554	-1.123171	-1.085861
C	-1.049914	-1.377555	0.800245
C	2.670370	-2.638010	0.527113
C	-2.403541	-3.141926	-0.102671
C	1.406919	-2.066126	-1.440286
C	-2.142375	-0.525260	0.796832
C	3.710939	-1.826340	0.098446
C	-3.508022	-2.306748	-0.077660
C	2.430702	-1.236423	-1.861542
C	-3.726155	3.525734	0.431272
C	-7.419059	0.931697	1.219741
C	5.903201	2.185114	-3.212333
C	5.231227	2.155659	1.343357
H	-0.098876	-1.003027	1.156262
H	2.760985	-3.168993	1.465731
H	-2.512554	-4.152324	-0.475777
H	0.517113	-2.164780	-2.048617
H	-2.009685	0.491000	1.142003
H	4.613645	-1.739963	0.688803
H	-4.469618	-2.665767	-0.421550
H	2.346986	-0.693022	-2.793434
H	-3.085004	3.946993	-0.338876
H	-3.221479	3.592996	1.395258
H	-4.658470	4.090100	0.468562
H	-8.302611	1.263403	0.679989
H	-7.414205	-0.158068	1.260211
H	-7.445558	1.332962	2.232745
H	6.912986	2.447651	-3.517832
H	5.507717	1.432720	-3.895567
H	5.274240	3.074791	-3.248969
H	5.656835	1.779901	2.270429
H	5.824742	3.001272	0.994731
H	4.206692	2.480961	1.524179

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	1.771891
S1	C12	1.772536
S2	P4	1.915396
S3	P5	1.915396
P4	O8	1.591026
P4	O9	1.590810
P4	O6	1.613223
P5	O11	1.591339
P5	O10	1.591019
P5	O7	1.618011
O6	C14	1.370014
O7	C15	1.378701
O8	C24	1.431609
O9	C25	1.431421
O10	C26	1.431414
O11	C27	1.431145
C12	C16	1.390397
C12	C18	1.390727
C13	C17	1.389159
C13	C19	1.392648
C14	C20	1.389026
C14	C22	1.386990
C15	C21	1.383965
C15	C23	1.387513
C16	C20	1.385601
C16	H28	1.082355
C17	H29	1.082200
C17	C21	1.387569
C18	C22	1.384928
C18	H30	1.082588
C19	H31	1.082383
C19	C23	1.383472
C20	H32	1.081450
C21	H33	1.082063
C22	H34	1.082507
C23	H35	1.081996
C24	H36	1.087043
C24	H38	1.090464
C24	H37	1.090179
C25	H39	1.087210
C25	H41	1.089905
C25	H40	1.090527
C26	H42	1.087162
C26	H44	1.090165
C26	H43	1.090556
C27	H46	1.090349
C27	H45	1.087106
C27	H47	1.090041

Solvation input


CPCM Dielectric	-0.02972606Eh
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	-2950.73521545	Eh
Nuclear Repulsion	3331.73194860	Eh
Electronic Energy	-6282.46716406	Eh
One Electron Energy	-10695.26226939	Eh
Two Electron Energy	4412.79510533	Eh
Potential Energy	-5893.30549801	Eh
Kinetic Energy	2942.57028255	Eh
Virial Ratio	2.00277476
Dispersion correction	-0.023149699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59844	-0.25506	0.34339
y	10.05783	-8.87727	1.18056
z	-1.34540	0.68976	-0.65565
μ [Debye]			3.54168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73521545	Eh
Final Single Point Energy	-2950.75836515
CPCM Dielectric	-0.02972606	Eh
Nuclear Repulsion	3331.7319486	Eh
Dispersion correction	-0.023149699	Eh

Report data

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