Disulfoton_CONF285_gas

Title:	Disulfoton_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384785
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_CONF285_gas
S	0.469680	-0.592400	-1.595009
S	-3.248950	-1.752071	0.543917
S	-0.165626	1.921022	0.610278
P	1.133598	0.691059	-0.069755
O	1.783911	-0.211505	1.072480
O	2.447544	1.298962	-0.762386
C	-1.290894	-0.772655	-1.136523
C	-1.502359	-1.659048	0.076078
C	2.726530	-1.259611	0.803311
C	2.352914	2.319133	-1.762386
C	-3.401400	-0.214095	1.501823
C	2.131420	-2.600248	1.162227
C	3.672735	3.049051	-1.822748
C	-4.844722	-0.031295	1.935037
H	-1.773371	-1.198341	-2.016114
H	-1.694289	0.227371	-0.981292
H	-0.928115	-1.301361	0.932761
H	-1.171053	-2.677003	-0.133786
H	3.043026	-1.252030	-0.242624
H	3.606944	-1.043962	1.409826
H	2.113025	1.855137	-2.722650
H	1.541417	3.006782	-1.510003
H	-2.742572	-0.272141	2.369651
H	-3.070789	0.632747	0.899635
H	2.885786	-3.379047	1.045581
H	1.785611	-2.618459	2.195337
H	1.294276	-2.845360	0.509702
H	4.492975	2.373944	-2.064732
H	3.630216	3.815771	-2.596172
H	3.895203	3.538015	-0.875254
H	-5.188782	-0.868587	2.542231
H	-4.944032	0.875627	2.531267
H	-5.509168	0.058257	1.076045

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	2.101060
S1	C7	1.828202
S2	C8	1.810554
S2	C11	1.818295
S3	P4	1.913958
P4	O6	1.604911
P4	O5	1.594437
O5	C9	1.435099
O6	C10	1.431679
C7	C8	1.516843
C7	H15	1.089804
C7	H16	1.089438
C8	H17	1.091605
C8	H18	1.090889
C9	H19	1.092798
C9	C12	1.510061
C9	H20	1.090639
C10	C13	1.509421
C10	H22	1.093200
C10	H21	1.093136
C11	H23	1.091123
C11	C14	1.517982
C11	H24	1.090447
C12	H26	1.089602
C12	H25	1.090505
C12	H27	1.089348
C13	H30	1.089184
C13	H29	1.089886
C13	H28	1.089550
C14	H33	1.089668
C14	H32	1.089890
C14	H31	1.090009

Total SCF energy

	Value	Units
Total Energy	-2002.86619256	Eh
Nuclear Repulsion	1531.40632368	Eh
Electronic Energy	-3534.27251623	Eh
One Electron Energy	-5805.67272007	Eh
Two Electron Energy	2271.40020384	Eh
Potential Energy	-4000.75807884	Eh
Kinetic Energy	1997.89188628	Eh
Virial Ratio	2.00248978
Dispersion correction	-0.015247890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15689	1.14512	0.98824
y	-2.21707	1.96118	-0.25589
z	2.29358	-2.82750	-0.53392
μ [Debye]			2.92821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86619256	Eh
Final Single Point Energy	-2002.88144045
Nuclear Repulsion	1531.40632368	Eh
Dispersion correction	-0.015247890	Eh

Report data

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