Disulfoton_CONF870_gas

Title:	Disulfoton_CONF870_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384721
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_CONF870_gas
S	0.022209	-1.330694	-0.698837
S	-3.787149	0.593565	0.527243
S	1.068032	0.901487	1.663405
P	1.328713	0.174732	-0.098294
O	2.740364	-0.533800	-0.386660
O	1.262127	1.219444	-1.305767
C	-1.479027	-0.905488	0.248730
C	-2.193138	0.320801	-0.286987
C	3.278617	-1.487090	0.535346
C	1.743316	2.563502	-1.165562
C	-4.800141	-0.655421	-0.316172
C	4.698173	-1.794627	0.123819
C	3.248416	2.646569	-1.038807
C	-6.227799	-0.574704	0.196871
H	-1.210848	-0.776697	1.297049
H	-2.101007	-1.797661	0.167228
H	-2.334501	0.255699	-1.367389
H	-1.596772	1.212681	-0.090136
H	3.245323	-1.077587	1.548501
H	2.662854	-2.391245	0.521201
H	1.401996	3.070875	-2.067033
H	1.258037	3.033852	-0.306910
H	-4.769914	-0.473116	-1.392318
H	-4.396176	-1.653516	-0.136870
H	5.126965	-2.522638	0.812470
H	4.741499	-2.215191	-0.880443
H	5.320161	-0.900237	0.151108
H	3.747163	2.123145	-1.853667
H	3.553709	3.692913	-1.070971
H	3.596632	2.231480	-0.093721
H	-6.659887	0.408416	0.011480
H	-6.851900	-1.314720	-0.304057
H	-6.275860	-0.767769	1.268205

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	1.825484
S1	P4	2.081805
S2	C8	1.810592
S2	C11	1.815893
S3	P4	1.923463
P4	O6	1.598076
P4	O5	1.605594
O5	C9	1.431284
O6	C10	1.434466
C7	H16	1.090630
C7	H15	1.089715
C7	C8	1.516816
C8	H18	1.090804
C8	H17	1.091554
C9	H20	1.094011
C9	H19	1.093291
C9	C12	1.509660
C10	H22	1.092707
C10	C13	1.512710
C10	H21	1.089301
C11	C14	1.519189
C11	H24	1.091573
C11	H23	1.091897
C12	H26	1.089630
C12	H27	1.089746
C12	H25	1.090001
C13	H29	1.090447
C13	H30	1.089376
C13	H28	1.089366
C14	H31	1.089768
C14	H33	1.089652
C14	H32	1.089979

Total SCF energy

	Value	Units
Total Energy	-2002.86674738	Eh
Nuclear Repulsion	1499.38582928	Eh
Electronic Energy	-3502.25257666	Eh
One Electron Energy	-5741.77906182	Eh
Two Electron Energy	2239.52648516	Eh
Potential Energy	-4000.76062856	Eh
Kinetic Energy	1997.89388119	Eh
Virial Ratio	2.00248905
Dispersion correction	-0.013858678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27420	2.55613	0.28194
y	-1.44459	0.95644	-0.48815
z	-3.12899	2.44614	-0.68285
μ [Debye]			2.25069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86674738	Eh
Final Single Point Energy	-2002.88060606
Nuclear Repulsion	1499.38582928	Eh
Dispersion correction	-0.013858678	Eh

Report data

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