Disulfoton_CONF58_gas

Title:	Disulfoton_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384748
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_CONF58_gas
S	0.610105	-0.819536	-1.356606
S	-3.578756	-1.384954	-0.028640
S	-0.019771	1.507904	1.071433
P	1.298848	0.465811	0.145992
O	2.150484	-0.439248	1.147571
O	2.433763	1.251847	-0.669550
C	-0.871751	-1.509923	-0.521872
C	-2.126778	-0.751021	-0.908148
C	3.143395	-1.379434	0.718989
C	2.234541	2.570946	-1.194427
C	-3.413495	-0.507907	1.556482
C	2.724438	-2.775585	1.111777
C	1.318828	2.592945	-2.397279
C	-3.851807	0.942665	1.494973
H	-0.711423	-1.496052	0.555942
H	-0.936064	-2.553486	-0.827570
H	-2.327352	-0.864640	-1.974171
H	-2.006778	0.314389	-0.710977
H	3.309379	-1.321507	-0.359202
H	4.074548	-1.093120	1.209421
H	1.849130	3.219188	-0.404534
H	3.233255	2.916834	-1.458597
H	-4.030371	-1.069819	2.259492
H	-2.383253	-0.585639	1.908315
H	1.826389	-3.080990	0.574754
H	3.517495	-3.482708	0.867518
H	2.529588	-2.844557	2.181476
H	1.289353	3.602705	-2.807716
H	1.667155	1.920235	-3.180361
H	0.300232	2.313407	-2.130115
H	-3.242182	1.514989	0.796358
H	-4.893010	1.027166	1.186834
H	-3.744845	1.412144	2.474341

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	P4	2.093868
S1	C7	1.835569
S2	C11	1.819103
S2	C8	1.812083
S3	P4	1.918634
P4	O6	1.603432
P4	O5	1.596113
O5	C9	1.433005
O6	C10	1.433599
C7	H16	1.089317
C7	C8	1.516652
C7	H15	1.089762
C8	H17	1.090662
C8	H18	1.090126
C9	C12	1.509651
C9	H19	1.092429
C9	H20	1.090663
C10	H22	1.089428
C10	H21	1.092104
C10	C13	1.511908
C11	C14	1.516595
C11	H24	1.091434
C11	H23	1.091102
C12	H27	1.089486
C12	H25	1.090027
C12	H26	1.090241
C13	H29	1.089536
C13	H28	1.090386
C13	H30	1.089521
C14	H33	1.091335
C14	H32	1.089125
C14	H31	1.089615

Total SCF energy

	Value	Units
Total Energy	-2002.86464723	Eh
Nuclear Repulsion	1550.31157934	Eh
Electronic Energy	-3553.17622657	Eh
One Electron Energy	-5843.56440899	Eh
Two Electron Energy	2290.38818242	Eh
Potential Energy	-4000.75500906	Eh
Kinetic Energy	1997.89036184	Eh
Virial Ratio	2.00248977
Dispersion correction	-0.016156720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07102	3.12906	1.05804
y	-0.22642	0.05159	-0.17484
z	0.00031	-0.45879	-0.45848
μ [Debye]			2.96445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86464723	Eh
Final Single Point Energy	-2002.88080395
Nuclear Repulsion	1550.31157934	Eh
Dispersion correction	-0.016156720	Eh

Report data

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