Disulfoton_CONF1011_octanol

Title:	Disulfoton_CONF1011_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384708
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_CONF1011_octanol
S	0.278287	0.134395	1.884384
S	-3.691230	-0.689156	0.089666
S	3.289211	0.087782	0.581482
P	1.423690	0.296841	0.155943
O	0.795377	-0.676271	-0.944402
O	0.978947	1.664769	-0.546311
C	-1.427264	0.376936	1.248304
C	-2.128390	-0.940388	0.973929
C	1.363423	-1.959822	-1.265791
C	1.292627	2.937478	0.043860
C	-3.050337	-0.503517	-1.604217
C	1.172880	-2.991786	-0.181295
C	0.956975	4.013071	-0.956647
C	-2.667176	-1.818825	-2.254173
H	-1.387437	1.014709	0.366227
H	-1.952358	0.939434	2.020402
H	-2.364795	-1.448794	1.909410
H	-1.499036	-1.616454	0.396875
H	0.854834	-2.261142	-2.180466
H	2.422701	-1.834814	-1.498352
H	0.715612	3.063879	0.963234
H	2.353409	2.967913	0.304348
H	-3.844806	-0.013479	-2.169482
H	-2.207169	0.190431	-1.590630
H	0.121916	-3.129592	0.072885
H	1.554552	-3.948067	-0.541567
H	1.721137	-2.740335	0.726724
H	-0.103355	4.011645	-1.210685
H	1.196697	4.986260	-0.527438
H	1.536524	3.900334	-1.873282
H	-1.924604	-2.363470	-1.669348
H	-3.535788	-2.465696	-2.376758
H	-2.237529	-1.641066	-3.242053

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	2.079867
S1	C7	1.836390
S2	C11	1.820562
S2	C8	1.813148
S3	P4	1.924827
P4	O6	1.600682
P4	O5	1.597649
O5	C9	1.439955
O6	C10	1.437527
C7	H15	1.089220
C7	H16	1.090075
C7	C8	1.517301
C8	H18	1.089102
C8	H17	1.090637
C9	H20	1.091687
C9	H19	1.089076
C9	C12	1.509102
C10	H22	1.092721
C10	H21	1.092782
C10	C13	1.506843
C11	H24	1.092099
C11	H23	1.091257
C11	C14	1.516341
C12	H26	1.090845
C12	H27	1.090097
C12	H25	1.090011
C13	H29	1.090314
C13	H30	1.090324
C13	H28	1.090338
C14	H33	1.091834
C14	H32	1.089934
C14	H31	1.090904

Solvation input


CPCM Dielectric	-0.01865292Eh
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	-2002.88595812	Eh
Nuclear Repulsion	1554.62377413	Eh
Electronic Energy	-3557.50973224	Eh
One Electron Energy	-5851.86587061	Eh
Two Electron Energy	2294.35613836	Eh
Potential Energy	-4000.73020563	Eh
Kinetic Energy	1997.84424751	Eh
Virial Ratio	2.00252358
Dispersion correction	-0.016979207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.65866	8.67551	-0.98315
y	-2.29193	2.44474	0.15281
z	-11.77190	10.93097	-0.84093
μ [Debye]			3.31127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88595812	Eh
Final Single Point Energy	-2002.90293733
CPCM Dielectric	-0.01865292	Eh
Nuclear Repulsion	1554.62377413	Eh
Dispersion correction	-0.016979207	Eh

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