Disulfoton_CONF588_octanol

Title:	Disulfoton_CONF588_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384605
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_CONF588_octanol
S	-0.109734	-0.404180	-1.998969
S	-3.446886	-1.734744	0.620915
S	0.186496	1.880773	0.515692
P	1.043710	0.499135	-0.524191
O	1.607619	-0.747249	0.304037
O	2.335918	0.919456	-1.371820
C	-1.741298	-0.504890	-1.178731
C	-1.815189	-1.623463	-0.158565
C	2.386460	-0.552676	1.504874
C	2.406063	2.178877	-2.071279
C	-3.361567	-0.335074	1.779952
C	2.455616	-1.865773	2.238484
C	3.251045	3.164349	-1.305176
C	-4.572118	-0.356475	2.693782
H	-2.447757	-0.675014	-1.991674
H	-1.961763	0.470388	-0.744636
H	-1.062022	-1.506255	0.622188
H	-1.633693	-2.585965	-0.638914
H	3.383253	-0.202079	1.228840
H	1.916987	0.213510	2.125823
H	2.845056	1.954746	-3.043236
H	1.404520	2.578558	-2.247916
H	-2.440964	-0.418171	2.360743
H	-3.321796	0.604789	1.228021
H	3.051811	-1.736169	3.142223
H	1.464690	-2.208190	2.537978
H	2.927610	-2.642426	1.636315
H	2.801200	3.414018	-0.344424
H	4.256034	2.778453	-1.131395
H	3.343179	4.085096	-1.882860
H	-5.503646	-0.273193	2.132694
H	-4.612862	-1.271439	3.285358
H	-4.529242	0.485701	3.385528

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	2.078793
S1	C7	1.828916
S2	C8	1.811742
S2	C11	1.819264
S3	P4	1.930051
P4	O6	1.601545
P4	O5	1.599196
O5	C9	1.444459
O6	C10	1.442326
C7	H15	1.090368
C7	C8	1.515719
C7	H16	1.090051
C8	H18	1.090911
C8	H17	1.091134
C9	H20	1.092256
C9	H19	1.092112
C9	C12	1.505719
C10	H21	1.089794
C10	H22	1.092719
C10	C13	1.507337
C11	C14	1.516897
C11	H24	1.090666
C11	H23	1.091665
C12	H25	1.090408
C12	H26	1.090358
C12	H27	1.090218
C13	H30	1.090863
C13	H29	1.090467
C13	H28	1.089835
C14	H33	1.090693
C14	H31	1.090642
C14	H32	1.090313

Solvation input


CPCM Dielectric	-0.01557690Eh
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	-2002.88667611	Eh
Nuclear Repulsion	1517.72994656	Eh
Electronic Energy	-3520.61662268	Eh
One Electron Energy	-5778.74481529	Eh
Two Electron Energy	2258.12819262	Eh
Potential Energy	-4000.73030017	Eh
Kinetic Energy	1997.84362406	Eh
Virial Ratio	2.00252425
Dispersion correction	-0.014492055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62717	0.37527	1.00244
y	1.56205	-1.20754	0.35451
z	11.85605	-11.70375	0.15229
μ [Debye]			2.73021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88667611	Eh
Final Single Point Energy	-2002.90116817
CPCM Dielectric	-0.0155769	Eh
Nuclear Repulsion	1517.72994656	Eh
Dispersion correction	-0.014492055	Eh

Report data

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