Disulfoton_CONF463_octanol

Title:	Disulfoton_CONF463_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384621
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF463_octanol
S	-0.124510	-1.339997	-0.790158
S	-3.797470	0.535666	0.869431
S	1.207345	0.394951	1.817087
P	1.259746	0.036559	-0.077216
O	2.609222	-0.585073	-0.676199
O	1.050220	1.297034	-1.036512
C	-1.580668	-1.005864	0.262240
C	-2.262337	0.305685	-0.074358
C	3.271863	-1.694367	-0.034902
C	1.570906	2.605255	-0.722734
C	-5.047625	0.002450	-0.335980
C	4.467756	-1.222224	0.752332
C	3.073476	2.685784	-0.837895
C	-5.000545	-1.463880	-0.714124
H	-1.267258	-1.041159	1.305658
H	-2.237371	-1.857381	0.085438
H	-2.484951	0.377479	-1.140076
H	-1.611260	1.144308	0.175429
H	2.575496	-2.241829	0.605352
H	3.570944	-2.365099	-0.839894
H	1.091970	3.267501	-1.442608
H	1.237308	2.896246	0.275677
H	-6.001695	0.240688	0.138626
H	-4.971375	0.635496	-1.222108
H	4.172301	-0.582211	1.583636
H	4.989898	-2.087809	1.163397
H	5.171347	-0.677228	0.122130
H	3.421720	2.349575	-1.814767
H	3.377889	3.726244	-0.716272
H	3.580410	2.105617	-0.066102
H	-5.834921	-1.703224	-1.376713
H	-4.084040	-1.717682	-1.247605
H	-5.074835	-2.105579	0.163887

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	C7	1.827452
S1	P4	2.078306
S2	C11	1.816651
S2	C8	1.816662
S3	P4	1.928620
P4	O5	1.601965
P4	O6	1.597794
O5	C9	1.442528
O6	C10	1.442572
C7	H16	1.089770
C7	H15	1.090043
C7	C8	1.515959
C8	H18	1.090680
C8	H17	1.091085
C9	H19	1.092962
C9	H20	1.089653
C9	C12	1.507586
C10	H21	1.089113
C10	C13	1.509127
C10	H22	1.092148
C11	H24	1.091689
C11	H23	1.091906
C11	C14	1.515036
C12	H26	1.091258
C12	H25	1.089943
C12	H27	1.090512
C13	H29	1.090879
C13	H28	1.090224
C13	H30	1.090523
C14	H32	1.090412
C14	H31	1.092013
C14	H33	1.090046

Solvation input


CPCM Dielectric	-0.01690645Eh
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	-2002.88459173	Eh
Nuclear Repulsion	1515.63620952	Eh
Electronic Energy	-3518.52080126	Eh
One Electron Energy	-5774.73064152	Eh
Two Electron Energy	2256.20984027	Eh
Potential Energy	-4000.74122017	Eh
Kinetic Energy	1997.85662844	Eh
Virial Ratio	2.00251668
Dispersion correction	-0.015077415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85907	0.98575	0.12668
y	0.18839	-0.47679	-0.28841
z	-4.37929	3.15453	-1.22476
μ [Debye]			3.21441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88459173	Eh
Final Single Point Energy	-2002.89966915
CPCM Dielectric	-0.01690645	Eh
Nuclear Repulsion	1515.63620952	Eh
Dispersion correction	-0.015077415	Eh

Report data

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