Disulfoton_CONF819_octanol

Title:	Disulfoton_CONF819_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384581
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_CONF819_octanol
S	0.157644	0.027722	1.880722
S	-3.711503	-1.149704	-0.003966
S	3.158538	0.677720	0.747439
P	1.351190	0.306022	0.197245
O	1.114154	-0.946813	-0.768267
O	0.619532	1.377132	-0.733634
C	-1.551203	0.074607	1.215951
C	-2.008052	-1.237999	0.613522
C	1.605672	-2.257042	-0.429520
C	0.912584	2.785654	-0.687500
C	-3.552093	0.017946	-1.390413
C	2.853284	-2.576422	-1.215602
C	0.408965	3.461752	0.564488
C	-2.560299	-0.395497	-2.458989
H	-1.622171	0.901687	0.511790
H	-2.167238	0.333487	2.078160
H	-2.013113	-2.022716	1.371644
H	-1.346882	-1.570678	-0.184514
H	1.788451	-2.338922	0.645099
H	0.800275	-2.949190	-0.674190
H	1.988065	2.932793	-0.804394
H	0.421552	3.193447	-1.569829
H	-4.559303	0.070958	-1.808683
H	-3.324300	1.015839	-1.012193
H	2.680094	-2.494249	-2.289072
H	3.678116	-1.918602	-0.943504
H	3.156708	-3.602652	-1.004846
H	0.571202	4.536167	0.467816
H	-0.659111	3.299521	0.712960
H	0.940839	3.128942	1.455603
H	-1.533544	-0.388452	-2.092900
H	-2.778375	-1.392618	-2.841672
H	-2.605998	0.304270	-3.295745

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	1.834196
S1	P4	2.082330
S2	C8	1.814065
S2	C11	1.819630
S3	P4	1.925456
P4	O6	1.596601
P4	O5	1.599373
O5	C9	1.439805
O6	C10	1.439424
C7	H15	1.088550
C7	H16	1.090836
C7	C8	1.514783
C8	H18	1.088431
C8	H17	1.091126
C9	H19	1.093123
C9	H20	1.089769
C9	C12	1.508796
C10	C13	1.509376
C10	H21	1.091775
C10	H22	1.088996
C11	C14	1.515403
C11	H24	1.091206
C11	H23	1.091894
C12	H27	1.090703
C12	H25	1.090452
C12	H26	1.089547
C13	H30	1.089834
C13	H28	1.090887
C13	H29	1.090481
C14	H31	1.090090
C14	H32	1.090071
C14	H33	1.091752

Solvation input


CPCM Dielectric	-0.01837611Eh
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	-2002.88499957	Eh
Nuclear Repulsion	1557.93365717	Eh
Electronic Energy	-3560.81865674	Eh
One Electron Energy	-5858.54659069	Eh
Two Electron Energy	2297.72793396	Eh
Potential Energy	-4000.72526714	Eh
Kinetic Energy	1997.84026758	Eh
Virial Ratio	2.00252509
Dispersion correction	-0.017076744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.56561	6.48724	-1.07837
y	0.61960	-0.32402	0.29558
z	-11.43032	10.59329	-0.83703
μ [Debye]			3.55023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88499957	Eh
Final Single Point Energy	-2002.90207631
CPCM Dielectric	-0.01837611	Eh
Nuclear Repulsion	1557.93365717	Eh
Dispersion correction	-0.017076744	Eh

Report data

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