Disulfoton_CONF98_gas

Title:	Disulfoton_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384714
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_CONF98_gas
S	0.134706	-1.487731	-1.101940
S	-2.478808	0.766972	-1.180402
S	0.441089	-0.641345	2.178060
P	0.975015	-0.253778	0.375094
O	2.521132	-0.456370	-0.007412
O	0.748633	1.270540	-0.018042
C	-1.544043	-1.799625	-0.476411
C	-2.621910	-1.031222	-1.222206
C	3.225722	-1.638656	0.396022
C	0.970728	1.783614	-1.339278
C	-2.770821	1.142044	0.571927
C	4.109416	-1.348381	1.585806
C	0.467576	3.204748	-1.380478
C	-4.175918	0.823900	1.045914
H	-1.555180	-1.599116	0.596671
H	-1.712764	-2.871393	-0.596892
H	-3.600189	-1.339996	-0.845769
H	-2.604560	-1.289456	-2.282238
H	2.523913	-2.445717	0.623701
H	3.813014	-1.950459	-0.468244
H	2.037650	1.740101	-1.570443
H	0.432524	1.167896	-2.063046
H	-2.016892	0.655179	1.192572
H	-2.575361	2.213116	0.647884
H	4.812703	-0.544955	1.368995
H	3.513749	-1.066666	2.452788
H	4.684222	-2.238757	1.842614
H	0.637820	3.620438	-2.373724
H	-0.602293	3.245249	-1.180301
H	0.983733	3.835601	-0.657726
H	-4.923336	1.330867	0.437008
H	-4.384630	-0.245730	1.011385
H	-4.306204	1.140860	2.081689

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	1.818451
S1	P4	2.100093
S2	C11	1.815656
S2	C8	1.804363
S3	P4	1.919888
P4	O5	1.605563
P4	O6	1.590393
O5	C9	1.434227
O6	C10	1.434655
C7	H16	1.091636
C7	H15	1.091711
C7	C8	1.519359
C8	H18	1.091171
C8	H17	1.092738
C9	C12	1.510219
C9	H20	1.090453
C9	H19	1.093490
C10	H22	1.092068
C10	H21	1.092544
C10	C13	1.508138
C11	H23	1.091168
C11	C14	1.516633
C11	H24	1.091407
C12	H26	1.088963
C12	H27	1.090469
C12	H25	1.089547
C13	H28	1.090100
C13	H30	1.089387
C13	H29	1.089188
C14	H33	1.090994
C14	H31	1.089227
C14	H32	1.090349

Total SCF energy

	Value	Units
Total Energy	-2002.86523033	Eh
Nuclear Repulsion	1588.07965484	Eh
Electronic Energy	-3590.94488517	Eh
One Electron Energy	-5919.44252489	Eh
Two Electron Energy	2328.49763973	Eh
Potential Energy	-4000.76220464	Eh
Kinetic Energy	1997.89697431	Eh
Virial Ratio	2.00248674
Dispersion correction	-0.016730671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.60475	4.63442	0.02967
y	4.74811	-5.10044	-0.35232
z	-0.02154	-0.64433	-0.66587
μ [Debye]			1.91631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86523033	Eh
Final Single Point Energy	-2002.881961
Nuclear Repulsion	1588.07965484	Eh
Dispersion correction	-0.016730671	Eh

Report data

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