Disulfoton_CONF512_octanol

Title:	Disulfoton_CONF512_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384615
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_CONF512_octanol
S	0.062484	-0.948567	-1.624146
S	-3.544102	-1.731118	0.847911
S	0.123929	1.370978	0.907026
P	1.105697	0.454356	-0.479620
O	2.407991	-0.349909	0.003615
O	1.748759	1.364921	-1.622046
C	-1.639668	-0.830887	-0.960225
C	-1.837413	-1.734556	0.238255
C	2.327271	-1.324990	1.057123
C	2.258091	2.689507	-1.350940
C	-3.638515	-0.116421	1.687936
C	3.723675	-1.627508	1.533538
C	3.484598	2.695340	-0.472356
C	-4.342238	0.957984	0.884459
H	-2.282614	-1.132060	-1.787767
H	-1.851772	0.212228	-0.732137
H	-1.163781	-1.459205	1.050931
H	-1.620264	-2.770032	-0.029088
H	1.719198	-0.934112	1.877110
H	1.839136	-2.223814	0.672230
H	2.485787	3.097585	-2.334503
H	1.461725	3.295065	-0.913608
H	-4.163433	-0.287244	2.628410
H	-2.622733	0.185320	1.946808
H	4.347465	-2.026395	0.733767
H	4.205894	-0.740422	1.944153
H	3.674965	-2.376895	2.323820
H	3.266559	2.375532	0.546451
H	4.276158	2.065452	-0.877143
H	3.867128	3.715638	-0.417560
H	-5.367050	0.671581	0.650119
H	-4.381743	1.888006	1.455272
H	-3.829810	1.164767	-0.054137

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	2.089600
S1	C7	1.830836
S2	C11	1.822581
S2	C8	1.812313
S3	P4	1.930505
P4	O6	1.596181
P4	O5	1.605094
O5	C9	1.437768
O6	C10	1.444800
C7	C8	1.513960
C7	H15	1.090372
C7	H16	1.088624
C8	H17	1.090890
C8	H18	1.091255
C9	C12	1.506132
C9	H20	1.092842
C9	H19	1.093123
C10	H21	1.088930
C10	H22	1.091860
C10	C13	1.508729
C11	C14	1.514974
C11	H24	1.090814
C11	H23	1.090509
C12	H27	1.090183
C12	H26	1.089982
C12	H25	1.089889
C13	H29	1.089577
C13	H30	1.091027
C13	H28	1.089856
C14	H32	1.091938
C14	H33	1.089176
C14	H31	1.089579

Solvation input


CPCM Dielectric	-0.01529875Eh
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	-2002.88291649	Eh
Nuclear Repulsion	1528.61050220	Eh
Electronic Energy	-3531.49341869	Eh
One Electron Energy	-5800.42423088	Eh
Two Electron Energy	2268.93081219	Eh
Potential Energy	-4000.74324940	Eh
Kinetic Energy	1997.86033291	Eh
Virial Ratio	2.00251398
Dispersion correction	-0.015374314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.72958	-1.86645	0.86312
y	3.97622	-3.74582	0.23040
z	8.32333	-8.06672	0.25661
μ [Debye]			2.36252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88291649	Eh
Final Single Point Energy	-2002.89829081
CPCM Dielectric	-0.01529875	Eh
Nuclear Repulsion	1528.6105022	Eh
Dispersion correction	-0.015374314	Eh

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