Disulfoton_CONF981_water

Title:	Disulfoton_CONF981_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384390
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_CONF981_water
S	0.310506	-0.562931	-1.756763
S	-3.626089	-0.896743	0.271866
S	0.397162	1.576261	0.921740
P	1.381176	0.418628	-0.269449
O	2.195917	-0.766645	0.423773
O	2.533721	1.118100	-1.135253
C	-1.086248	-1.221004	-0.763822
C	-2.282241	-0.291856	-0.783600
C	2.547671	-0.772949	1.825247
C	2.245244	2.261756	-1.969812
C	-2.905894	-0.618631	1.920246
C	1.543400	-1.566785	2.619678
C	3.480505	3.116961	-2.061265
C	-3.970124	-0.813243	2.982977
H	-0.729380	-1.413904	0.248003
H	-1.331939	-2.185527	-1.207164
H	-2.691810	-0.221910	-1.792182
H	-2.001909	0.713505	-0.468423
H	3.535988	-1.228053	1.870349
H	2.632113	0.247337	2.201134
H	1.943738	1.900569	-2.954468
H	1.413618	2.830492	-1.547911
H	-2.078196	-1.309193	2.086330
H	-2.504420	0.394596	1.958359
H	1.873921	-1.627615	3.657159
H	0.560246	-1.095095	2.608007
H	1.448220	-2.583884	2.238991
H	3.769174	3.507065	-1.085786
H	4.321257	2.566336	-2.483211
H	3.275776	3.964579	-2.715007
H	-3.532633	-0.679679	3.972651
H	-4.779515	-0.091566	2.875034
H	-4.400458	-1.814294	2.946820

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	1.835732
S1	P4	2.078917
S2	C11	1.820215
S2	C8	1.812684
S3	P4	1.930629
P4	O6	1.602260
P4	O5	1.596631
O5	C9	1.444957
O6	C10	1.444873
C7	H15	1.090117
C7	H16	1.089597
C7	C8	1.514631
C8	H18	1.090263
C8	H17	1.090815
C9	H20	1.090598
C9	H19	1.089002
C9	C12	1.506604
C10	C13	1.505194
C10	H22	1.092274
C10	H21	1.091288
C11	H24	1.090533
C11	H23	1.090662
C11	C14	1.516528
C12	H26	1.090513
C12	H25	1.090555
C12	H27	1.090171
C13	H28	1.089528
C13	H30	1.089839
C13	H29	1.089996
C14	H31	1.090272
C14	H33	1.090228
C14	H32	1.089763

Solvation input


CPCM Dielectric	-0.01882377Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87178191	Eh
Nuclear Repulsion	1527.81029557	Eh
Electronic Energy	-3530.68207748	Eh
One Electron Energy	-5798.83086295	Eh
Two Electron Energy	2268.14878547	Eh
Potential Energy	-4000.73090842	Eh
Kinetic Energy	1997.85912651	Eh
Virial Ratio	2.00250901
Dispersion correction	-0.015129489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65996	2.51674	0.85678
y	-0.17316	-0.01280	-0.18596
z	10.65801	-10.38779	0.27023
μ [Debye]			2.33192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87178191	Eh
Final Single Point Energy	-2002.88691139
CPCM Dielectric	-0.01882377	Eh
Nuclear Repulsion	1527.81029557	Eh
Dispersion correction	-0.015129489	Eh

Report data

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