Disulfoton_CONF208_water

Title:	Disulfoton_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384509
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_CONF208_water
S	-0.016419	-0.440432	-2.000611
S	-3.447258	-1.730940	0.496247
S	-0.035145	1.908522	0.467569
P	0.962473	0.532447	-0.447030
O	1.483846	-0.677031	0.457364
O	2.315810	0.982057	-1.176541
C	-1.705801	-0.586569	-1.313147
C	-1.824129	-1.715025	-0.307786
C	2.060045	-0.470381	1.766023
C	2.344289	2.149078	-2.028686
C	-3.242141	-0.385426	1.703268
C	1.965443	-1.763821	2.531117
C	2.987708	3.311732	-1.318323
C	-2.274849	-0.701545	2.826706
H	-2.349297	-0.763510	-2.174691
H	-1.975917	0.380336	-0.889209
H	-1.048917	-1.660804	0.455733
H	-1.709893	-2.678863	-0.804929
H	3.098139	-0.157203	1.643498
H	1.521960	0.326808	2.282187
H	2.915180	1.858574	-2.909621
H	1.335804	2.405272	-2.362001
H	-2.948162	0.527445	1.182492
H	-4.243634	-0.210847	2.099702
H	2.497394	-2.571486	2.028526
H	2.416394	-1.628307	3.514060
H	0.927650	-2.065237	2.677205
H	2.410332	3.614358	-0.445366
H	4.003475	3.074529	-1.002254
H	3.039371	4.161258	-1.999782
H	-2.575446	-1.597193	3.369477
H	-1.257271	-0.850285	2.463556
H	-2.244724	0.128183	3.535103

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	1.829747
S1	P4	2.078061
S2	C8	1.811428
S2	C11	1.819170
S3	P4	1.930108
P4	O6	1.601829
P4	O5	1.597684
O5	C9	1.444748
O6	C10	1.445303
C7	H16	1.089767
C7	H15	1.089795
C7	C8	1.515970
C8	H18	1.090497
C8	H17	1.089429
C9	H19	1.091207
C9	C12	1.505757
C9	H20	1.091545
C10	H21	1.089200
C10	H22	1.092601
C10	C13	1.506774
C11	H23	1.091313
C11	H24	1.091158
C11	C14	1.515816
C12	H27	1.090508
C12	H25	1.089905
C12	H26	1.089907
C13	H30	1.090298
C13	H29	1.089930
C13	H28	1.089495
C14	H32	1.090627
C14	H31	1.089561
C14	H33	1.091413

Solvation input


CPCM Dielectric	-0.01785031Eh
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	-2002.87424554	Eh
Nuclear Repulsion	1551.97538960	Eh
Electronic Energy	-3554.84963514	Eh
One Electron Energy	-5847.18035026	Eh
Two Electron Energy	2292.33071512	Eh
Potential Energy	-4000.73773429	Eh
Kinetic Energy	1997.86348874	Eh
Virial Ratio	2.00250806
Dispersion correction	-0.016485509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.73503	-2.72353	1.01150
y	0.86903	-0.61467	0.25436
z	12.26725	-12.08702	0.18024
μ [Debye]			2.69037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87424554	Eh
Final Single Point Energy	-2002.89073105
CPCM Dielectric	-0.01785031	Eh
Nuclear Repulsion	1551.9753896	Eh
Dispersion correction	-0.016485509	Eh

Report data

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