Disulfoton_CONF788_octanol

Title:	Disulfoton_CONF788_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384584
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_CONF788_octanol
S	0.056798	-0.128215	-1.350940
S	-3.404126	-0.597427	1.404276
S	0.613292	2.146861	1.128085
P	1.351012	0.732589	0.052811
O	1.948242	-0.435853	0.956330
O	2.613290	1.087417	-0.868737
C	-1.565327	0.084822	-0.533692
C	-1.756084	-0.807716	0.675508
C	2.513109	-1.650900	0.416340
C	2.561054	2.140764	-1.850118
C	-4.411792	-1.651657	0.318454
C	1.670895	-2.835270	0.813355
C	3.969038	2.586518	-2.145423
C	-4.257651	-3.133467	0.595991
H	-2.284919	-0.151984	-1.318732
H	-1.683027	1.136872	-0.276398
H	-1.046818	-0.548675	1.462795
H	-1.592117	-1.856593	0.424979
H	2.613013	-1.594344	-0.669877
H	3.518848	-1.726728	0.830095
H	2.073583	1.761364	-2.750348
H	1.964353	2.973126	-1.468829
H	-5.442556	-1.335717	0.488847
H	-4.185842	-1.416710	-0.723193
H	1.546210	-2.895415	1.894983
H	0.684999	-2.801206	0.349580
H	2.164355	-3.750615	0.483740
H	3.942577	3.369686	-2.903713
H	4.454144	2.995180	-1.258841
H	4.578068	1.769166	-2.532762
H	-4.540511	-3.374098	1.620747
H	-4.897055	-3.711892	-0.074022
H	-3.232717	-3.472550	0.440673

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	1.828816
S1	P4	2.094395
S2	C8	1.814212
S2	C11	1.818186
S3	P4	1.923697
P4	O6	1.602654
P4	O5	1.593200
O5	C9	1.444646
O6	C10	1.440617
C7	C8	1.514984
C7	H16	1.089432
C7	H15	1.090953
C8	H17	1.090863
C8	H18	1.090776
C9	C12	1.506545
C9	H19	1.092267
C9	H20	1.090162
C10	C13	1.506094
C10	H22	1.092822
C10	H21	1.091781
C11	H24	1.091459
C11	C14	1.515436
C11	H23	1.091479
C12	H26	1.090064
C12	H25	1.090451
C12	H27	1.090874
C13	H29	1.090119
C13	H28	1.090438
C13	H30	1.090419
C14	H33	1.090684
C14	H31	1.089972
C14	H32	1.091939

Solvation input


CPCM Dielectric	-0.02027507Eh
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	-2002.88591372	Eh
Nuclear Repulsion	1513.57401882	Eh
Electronic Energy	-3516.45993254	Eh
One Electron Energy	-5770.29684672	Eh
Two Electron Energy	2253.83691419	Eh
Potential Energy	-4000.72339395	Eh
Kinetic Energy	1997.83748023	Eh
Virial Ratio	2.00252695
Dispersion correction	-0.014803438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.98488	3.23514	0.25026
y	-14.45391	12.69649	-1.75743
z	-6.57324	4.43855	-2.13469
μ [Debye]			7.05692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88591372	Eh
Final Single Point Energy	-2002.90071716
CPCM Dielectric	-0.02027507	Eh
Nuclear Repulsion	1513.57401882	Eh
Dispersion correction	-0.014803438	Eh

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