Disulfoton_CONF16_octanol

Title:	Disulfoton_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384671
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_CONF16_octanol
S	0.414167	-1.270542	-0.996293
S	-3.873941	-0.126090	-0.597350
S	0.400384	0.560116	1.882749
P	1.195601	0.300083	0.148008
O	2.758691	-0.043780	0.091824
O	1.098914	1.623886	-0.738872
C	-1.341041	-1.244321	-0.484976
C	-2.119692	-0.079101	-1.057936
C	3.453200	-0.724382	1.156052
C	1.605948	1.735549	-2.085460
C	-3.791846	0.275408	1.180461
C	3.149346	-2.200617	1.213216
C	2.928753	2.459458	-2.114627
C	-3.916139	-0.929175	2.092932
H	-1.363383	-1.257069	0.603784
H	-1.743671	-2.193418	-0.840958
H	-2.095652	-0.103960	-2.148527
H	-1.696982	0.876925	-0.745850
H	4.508470	-0.553835	0.948440
H	3.216372	-0.240402	2.105636
H	1.685093	0.751124	-2.552896
H	0.847924	2.292334	-2.635918
H	-2.860620	0.815916	1.361696
H	-4.602789	0.978441	1.376285
H	3.782112	-2.655707	1.976545
H	2.112583	-2.398049	1.485690
H	3.361980	-2.695278	0.265456
H	2.856981	3.442411	-1.648378
H	3.717983	1.895009	-1.619786
H	3.227176	2.606872	-3.153464
H	-3.112856	-1.648155	1.933886
H	-3.878432	-0.613455	3.137891
H	-4.862551	-1.448091	1.938828

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	1.828357
S1	P4	2.094499
S2	C11	1.824432
S2	C8	1.814314
S3	P4	1.925958
P4	O6	1.596358
P4	O5	1.601452
O5	C9	1.441577
O6	C10	1.443209
C7	H15	1.089064
C7	H16	1.090697
C7	C8	1.514040
C8	H17	1.091139
C8	H18	1.090902
C9	C12	1.508265
C9	H19	1.088937
C9	H20	1.091803
C10	H22	1.089777
C10	C13	1.508214
C10	H21	1.092636
C11	H23	1.091869
C11	H24	1.090977
C11	C14	1.516269
C12	H26	1.090000
C12	H25	1.090950
C12	H27	1.090024
C13	H30	1.090857
C13	H28	1.090292
C13	H29	1.089199
C14	H31	1.089721
C14	H32	1.092264
C14	H33	1.090283

Solvation input


CPCM Dielectric	-0.01616287Eh
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	-2002.88284139	Eh
Nuclear Repulsion	1539.80475362	Eh
Electronic Energy	-3542.68759501	Eh
One Electron Energy	-5822.82768227	Eh
Two Electron Energy	2280.14008725	Eh
Potential Energy	-4000.72168997	Eh
Kinetic Energy	1997.83884858	Eh
Virial Ratio	2.00252472
Dispersion correction	-0.015836167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77557	-0.50281	1.27277
y	-2.05755	1.61232	-0.44524
z	1.27556	-2.02497	-0.74940
μ [Debye]			3.92111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88284139	Eh
Final Single Point Energy	-2002.89867756
CPCM Dielectric	-0.01616287	Eh
Nuclear Repulsion	1539.80475362	Eh
Dispersion correction	-0.015836167	Eh

Report data

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