Disulfoton_CONF1232_octanol

Title:	Disulfoton_CONF1232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384685
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_CONF1232_octanol
S	-0.239187	0.613982	2.073862
S	-3.676253	-1.015861	-0.200014
S	2.976719	0.216892	1.474638
P	1.232130	0.224630	0.663109
O	0.735586	-1.120357	-0.040917
O	0.995496	1.273875	-0.529806
C	-1.769771	0.526020	1.061104
C	-2.387223	-0.861056	1.065810
C	1.597741	-1.939551	-0.859230
C	1.341619	2.664107	-0.367946
C	-2.630729	-1.280152	-1.665680
C	1.908177	-1.321576	-2.200338
C	2.580180	2.993096	-1.160963
C	-3.481981	-1.280720	-2.920531
H	-1.541010	0.877977	0.056095
H	-2.452126	1.252781	1.501926
H	-2.856632	-1.064227	2.029212
H	-1.641862	-1.639283	0.903685
H	2.512923	-2.160839	-0.305888
H	1.047128	-2.870885	-0.982353
H	0.481500	3.232010	-0.722982
H	1.480253	2.909309	0.688161
H	-1.879916	-0.490284	-1.722749
H	-2.105165	-2.230657	-1.557786
H	2.554049	-0.447583	-2.117710
H	2.433504	-2.059488	-2.808217
H	1.000748	-1.038232	-2.734040
H	2.790867	4.059899	-1.073810
H	3.447172	2.447404	-0.789290
H	2.450069	2.763958	-2.219129
H	-2.853475	-1.462087	-3.793238
H	-4.242211	-2.062024	-2.894501
H	-3.983405	-0.323704	-3.065365

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	1.837418
S1	P4	2.075233
S2	C8	1.813249
S2	C11	1.819656
S3	P4	1.924118
P4	O5	1.597247
P4	O6	1.606224
O5	C9	1.443616
O6	C10	1.441785
C7	C8	1.518305
C7	H15	1.089150
C7	H16	1.090006
C8	H17	1.090764
C8	H18	1.089718
C9	H20	1.088906
C9	H19	1.092114
C9	C12	1.508918
C10	H22	1.093026
C10	C13	1.507031
C10	H21	1.090123
C11	H24	1.091475
C11	C14	1.516338
C11	H23	1.091269
C12	H26	1.090871
C12	H27	1.090206
C12	H25	1.089882
C13	H29	1.089769
C13	H28	1.090896
C13	H30	1.090481
C14	H31	1.090656
C14	H32	1.090442
C14	H33	1.090084

Solvation input


CPCM Dielectric	-0.01791095Eh
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	-2002.88530724	Eh
Nuclear Repulsion	1544.56625647	Eh
Electronic Energy	-3547.45156372	Eh
One Electron Energy	-5831.92991267	Eh
Two Electron Energy	2284.47834896	Eh
Potential Energy	-4000.72076804	Eh
Kinetic Energy	1997.83546080	Eh
Virial Ratio	2.00252766
Dispersion correction	-0.016317753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.09018	3.61958	-0.47060
y	-0.30616	0.57708	0.27092
z	-21.72816	19.92817	-1.79999
μ [Debye]			4.77888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88530724	Eh
Final Single Point Energy	-2002.901625
CPCM Dielectric	-0.01791095	Eh
Nuclear Repulsion	1544.56625647	Eh
Dispersion correction	-0.016317753	Eh

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