Disulfoton_CONF1402_octanol

Title:	Disulfoton_CONF1402_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384676
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_CONF1402_octanol
S	-0.516098	1.138395	1.053211
S	-3.260344	-1.729882	-0.943145
S	2.718178	1.285931	1.600714
P	1.373711	0.603346	0.403800
O	1.265985	-0.982349	0.238666
O	1.494296	1.043027	-1.133438
C	-1.629582	0.363401	-0.187149
C	-2.078077	-1.021132	0.236393
C	2.380656	-1.752534	-0.261578
C	1.834320	2.389912	-1.513509
C	-4.810714	-0.956009	-0.391591
C	2.107193	-3.207029	0.014138
C	3.213013	2.419486	-2.120302
C	-5.380476	-1.565943	0.873236
H	-1.138842	0.351664	-1.159709
H	-2.475256	1.048408	-0.261281
H	-2.520822	-1.005845	1.233323
H	-1.232647	-1.706359	0.274224
H	2.489172	-1.570393	-1.332241
H	3.299539	-1.429745	0.234201
H	1.077061	2.706597	-2.230789
H	1.775256	3.062090	-0.654231
H	-4.656209	0.118768	-0.278669
H	-5.506546	-1.081794	-1.223035
H	1.195182	-3.545167	-0.478754
H	2.934347	-3.803555	-0.371745
H	2.022442	-3.404070	1.082988
H	3.438388	3.431057	-2.459794
H	3.972747	2.131441	-1.393586
H	3.283990	1.755209	-2.982178
H	-4.700301	-1.460446	1.719280
H	-6.314696	-1.069397	1.143646
H	-5.590689	-2.627102	0.740837

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	1.838193
S1	P4	2.068669
S2	C8	1.814219
S2	C11	1.818444
S3	P4	1.925128
P4	O6	1.603422
P4	O5	1.597906
O5	C9	1.444272
O6	C10	1.440198
C7	H16	1.090823
C7	H15	1.089420
C7	C8	1.515740
C8	H17	1.090929
C8	H18	1.088907
C9	H20	1.092857
C9	H19	1.091453
C9	C12	1.505442
C10	H22	1.092552
C10	C13	1.506608
C10	H21	1.090056
C11	H23	1.091682
C11	H24	1.091468
C11	C14	1.515399
C12	H25	1.090433
C12	H26	1.090382
C12	H27	1.090160
C13	H30	1.090473
C13	H28	1.090562
C13	H29	1.090083
C14	H33	1.089852
C14	H31	1.090669
C14	H32	1.091992

Solvation input


CPCM Dielectric	-0.01877925Eh
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	-2002.88718753	Eh
Nuclear Repulsion	1497.26898191	Eh
Electronic Energy	-3500.15616945	Eh
One Electron Energy	-5737.61258452	Eh
Two Electron Energy	2237.45641507	Eh
Potential Energy	-4000.72906904	Eh
Kinetic Energy	1997.84188150	Eh
Virial Ratio	2.00252538
Dispersion correction	-0.014364785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.75592	7.75648	-0.99944
y	-7.77277	7.69816	-0.07461
z	-8.56840	7.12193	-1.44647
μ [Debye]			4.47293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88718753	Eh
Final Single Point Energy	-2002.90155232
CPCM Dielectric	-0.01877925	Eh
Nuclear Repulsion	1497.26898191	Eh
Dispersion correction	-0.014364785	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License