Disulfoton_CONF485_octanol

Title:	Disulfoton_CONF485_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384619
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_CONF485_octanol
S	0.347308	-1.333193	-1.340077
S	-3.700223	0.355200	-0.581465
S	0.420922	-0.537883	1.997541
P	1.272236	-0.388496	0.277255
O	2.699246	-1.091971	0.094963
O	1.473727	1.155078	-0.105685
C	-1.413637	-1.156646	-0.878550
C	-1.957435	0.244903	-1.068371
C	3.695864	-1.101711	1.136975
C	2.104109	1.572793	-1.335914
C	-3.530463	0.447644	1.227166
C	4.284791	0.259824	1.414485
C	1.118792	2.305145	-2.209697
C	-4.902436	0.558812	1.863770
H	-1.525804	-1.508166	0.146819
H	-1.932518	-1.861011	-1.529249
H	-1.904491	0.534807	-2.118567
H	-1.388903	0.981919	-0.498969
H	3.261539	-1.532618	2.041564
H	4.461775	-1.785917	0.775135
H	2.930322	2.223862	-1.049408
H	2.533864	0.723140	-1.871306
H	-3.014297	-0.439578	1.595453
H	-2.918300	1.315460	1.478570
H	3.564074	0.941073	1.867083
H	5.110556	0.145449	2.118095
H	4.683632	0.718547	0.509115
H	0.325593	1.646216	-2.562492
H	0.666834	3.148181	-1.686408
H	1.640835	2.696433	-3.084074
H	-5.519669	-0.312694	1.643408
H	-4.803206	0.628395	2.947654
H	-5.434653	1.447293	1.522263

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	1.828962
S1	P4	2.088949
S2	C11	1.818931
S2	C8	1.812885
S3	P4	1.925211
P4	O5	1.601395
P4	O6	1.603079
O5	C9	1.441919
O6	C10	1.444067
C7	C8	1.515285
C7	H16	1.090310
C7	H15	1.089738
C8	H18	1.091164
C8	H17	1.090761
C9	C12	1.509180
C9	H19	1.092062
C9	H20	1.088892
C10	H22	1.092357
C10	H21	1.090231
C10	C13	1.506879
C11	H24	1.091353
C11	C14	1.516553
C11	H23	1.090516
C12	H26	1.090888
C12	H27	1.090503
C12	H25	1.090128
C13	H30	1.090949
C13	H29	1.090324
C13	H28	1.089870
C14	H32	1.090639
C14	H33	1.090541
C14	H31	1.090440

Solvation input


CPCM Dielectric	-0.01754216Eh
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	-2002.88447921	Eh
Nuclear Repulsion	1537.08282113	Eh
Electronic Energy	-3539.96730034	Eh
One Electron Energy	-5817.36779340	Eh
Two Electron Energy	2277.40049306	Eh
Potential Energy	-4000.72678118	Eh
Kinetic Energy	1997.84230197	Eh
Virial Ratio	2.00252381
Dispersion correction	-0.016151351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64916	2.16298	1.51382
y	10.25453	-9.69194	0.56259
z	0.93856	-1.67463	-0.73607
μ [Debye]			4.51121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88447921	Eh
Final Single Point Energy	-2002.90063056
CPCM Dielectric	-0.01754216	Eh
Nuclear Repulsion	1537.08282113	Eh
Dispersion correction	-0.016151351	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License