Disulfoton_CONF532_octanol

Title:	Disulfoton_CONF532_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384613
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_CONF532_octanol
S	-0.031511	-1.504876	-0.603175
S	-3.768514	0.380162	0.898941
S	1.226776	0.417953	1.923177
P	1.277361	-0.027070	0.047042
O	2.665348	-0.580127	-0.530244
O	0.986258	1.173955	-0.965825
C	-1.526918	-1.148326	0.389716
C	-2.178733	0.177229	0.047008
C	3.456872	-1.565112	0.158859
C	1.363762	2.535687	-0.685017
C	-4.879853	-0.521820	-0.223530
C	4.904333	-1.348899	-0.200848
C	2.854849	2.759799	-0.751027
C	-5.212479	0.241514	-1.490125
H	-1.265458	-1.205579	1.445938
H	-2.189186	-1.985622	0.163749
H	-2.319161	0.287000	-1.029045
H	-1.556235	1.008977	0.378013
H	3.310092	-1.474238	1.237594
H	3.119357	-2.558133	-0.144934
H	0.849601	3.122705	-1.444614
H	0.966695	2.828040	0.289257
H	-4.447466	-1.498629	-0.449193
H	-5.783832	-0.711019	0.358032
H	5.251085	-0.366480	0.121346
H	5.514791	-2.100657	0.300285
H	5.072922	-1.444353	-1.273900
H	3.270245	2.435001	-1.705236
H	3.053602	3.827248	-0.646740
H	3.384280	2.249125	0.053993
H	-4.321444	0.455103	-2.081776
H	-5.887809	-0.343289	-2.118171
H	-5.700995	1.188951	-1.263130

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	1.830083
S1	P4	2.078422
S2	C8	1.815041
S2	C11	1.818952
S3	P4	1.928856
P4	O6	1.597843
P4	O5	1.601761
O5	C9	1.439294
O6	C10	1.440721
C7	C8	1.516380
C7	H16	1.091203
C7	H15	1.089607
C8	H17	1.090715
C8	H18	1.090354
C9	H19	1.092461
C9	C12	1.507077
C9	H20	1.091924
C10	H22	1.091944
C10	C13	1.509279
C10	H21	1.089008
C11	H23	1.091805
C11	H24	1.091416
C11	C14	1.515778
C12	H25	1.090501
C12	H27	1.090401
C12	H26	1.090382
C13	H28	1.090212
C13	H29	1.090791
C13	H30	1.090478
C14	H33	1.089868
C14	H31	1.090695
C14	H32	1.092020

Solvation input


CPCM Dielectric	-0.01733170Eh
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	-2002.88612368	Eh
Nuclear Repulsion	1508.49509813	Eh
Electronic Energy	-3511.38122181	Eh
One Electron Energy	-5760.38319157	Eh
Two Electron Energy	2249.00196976	Eh
Potential Energy	-4000.73063857	Eh
Kinetic Energy	1997.84451489	Eh
Virial Ratio	2.00252352
Dispersion correction	-0.014549588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78421	0.95897	0.17476
y	3.33375	-3.68864	-0.35489
z	-7.92771	6.72549	-1.20221
μ [Debye]			3.21696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88612368	Eh
Final Single Point Energy	-2002.90067327
CPCM Dielectric	-0.0173317	Eh
Nuclear Repulsion	1508.49509813	Eh
Dispersion correction	-0.014549588	Eh

Report data

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