Disulfoton_CONF1109_octanol

Title:	Disulfoton_CONF1109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384698
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_CONF1109_octanol
S	-0.297177	0.068186	-1.446625
S	-3.705699	-0.185441	1.407529
S	0.990031	1.014435	1.595084
P	1.294816	0.171476	-0.115095
O	1.791224	-1.345204	-0.060785
O	2.413695	0.833878	-1.050284
C	-1.619300	-0.618634	-0.374243
C	-2.450120	0.468175	0.274610
C	2.620699	-1.852762	1.004225
C	2.443772	2.244887	-1.335534
C	-4.909292	-0.939646	0.265796
C	4.028136	-1.309941	0.959119
C	3.838742	2.609519	-1.770159
C	-4.744129	-2.435857	0.078751
H	-1.175813	-1.285298	0.364684
H	-2.217826	-1.232161	-1.046622
H	-2.927894	1.096965	-0.478396
H	-1.816559	1.112601	0.885329
H	2.146805	-1.639607	1.964301
H	2.616016	-2.932318	0.861410
H	1.719693	2.461773	-2.123900
H	2.154240	2.809506	-0.446138
H	-5.894524	-0.724674	0.682814
H	-4.854627	-0.408657	-0.686601
H	4.627344	-1.823240	1.712194
H	4.494792	-1.481453	-0.011202
H	4.066280	-0.243490	1.182709
H	4.142326	2.052881	-2.657228
H	3.870312	3.671058	-2.016301
H	4.563581	2.427094	-0.976882
H	-5.524391	-2.820783	-0.581603
H	-3.780863	-2.691437	-0.361710
H	-4.825874	-2.964200	1.028851

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	P4	2.078000
S1	C7	1.835684
S2	C8	1.813063
S2	C11	1.822365
S3	P4	1.930851
P4	O6	1.601638
P4	O5	1.596774
O5	C9	1.442182
O6	C10	1.439868
C7	C8	1.514076
C7	H16	1.089377
C7	H15	1.089557
C8	H18	1.090716
C8	H17	1.091175
C9	H19	1.091676
C9	C12	1.509161
C9	H20	1.088972
C10	C13	1.505921
C10	H22	1.092542
C10	H21	1.092177
C11	H23	1.091237
C11	C14	1.516876
C11	H24	1.091786
C12	H26	1.090278
C12	H27	1.090305
C12	H25	1.090710
C13	H30	1.089935
C13	H29	1.090159
C13	H28	1.090367
C14	H32	1.089591
C14	H31	1.092266
C14	H33	1.090192

Solvation input


CPCM Dielectric	-0.01793658Eh
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	-2002.88373209	Eh
Nuclear Repulsion	1501.10181454	Eh
Electronic Energy	-3503.98554662	Eh
One Electron Energy	-5745.66765980	Eh
Two Electron Energy	2241.68211318	Eh
Potential Energy	-4000.73188990	Eh
Kinetic Energy	1997.84815782	Eh
Virial Ratio	2.00252050
Dispersion correction	-0.014252775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12546	0.02282	0.14827
y	-4.46829	4.00422	-0.46407
z	-3.42061	2.16444	-1.25617
μ [Debye]			3.42467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88373209	Eh
Final Single Point Energy	-2002.89798486
CPCM Dielectric	-0.01793658	Eh
Nuclear Repulsion	1501.10181454	Eh
Dispersion correction	-0.014252775	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License