Disulfoton_CONF10_gas

Title:	Disulfoton_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384823
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_CONF10_gas
S	0.001952	-0.124244	-1.910570
S	-3.643565	-1.614164	0.144461
S	0.457284	1.435330	1.098083
P	1.181848	0.257129	-0.244485
O	1.560068	-1.215368	0.255338
O	2.547969	0.731161	-0.938606
C	-1.665421	-0.183544	-1.163707
C	-1.894637	-1.410018	-0.299946
C	2.062639	-1.455380	1.576153
C	2.879939	2.115250	-1.105997
C	-3.701633	-0.891488	1.808718
C	3.453686	-0.903281	1.793437
C	2.054080	2.801615	-2.170853
C	-3.467607	0.605909	1.872532
H	-2.338798	-0.186347	-2.021241
H	-1.833455	0.740649	-0.612290
H	-1.299385	-1.363914	0.613153
H	-1.589379	-2.308736	-0.836436
H	1.366305	-1.040802	2.309239
H	2.056066	-2.539826	1.679071
H	2.774961	2.631155	-0.148454
H	3.935520	2.114284	-1.375930
H	-4.702507	-1.137785	2.168403
H	-3.000197	-1.427032	2.451567
H	3.459554	0.186198	1.795012
H	3.823889	-1.233922	2.764291
H	4.146607	-1.254154	1.029921
H	1.007488	2.884181	-1.879593
H	2.436657	3.811381	-2.323328
H	2.105727	2.273845	-3.122714
H	-4.154107	1.137522	1.214445
H	-3.622158	0.969592	2.890039
H	-2.447941	0.867609	1.589856

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	1.827964
S1	P4	2.076882
S2	C8	1.816018
S2	C11	1.815319
S3	P4	1.927599
P4	O6	1.603994
P4	O5	1.600350
O5	C9	1.433435
O6	C10	1.433153
C7	H16	1.089233
C7	C8	1.517518
C7	H15	1.090325
C8	H17	1.090963
C8	H18	1.090274
C9	C12	1.512295
C9	H20	1.089339
C9	H19	1.092781
C10	H22	1.089549
C10	H21	1.092734
C10	C13	1.512302
C11	H24	1.091822
C11	H23	1.091689
C11	C14	1.516917
C12	H25	1.089496
C12	H26	1.090381
C12	H27	1.089132
C13	H28	1.089497
C13	H30	1.089609
C13	H29	1.090523
C14	H31	1.089483
C14	H33	1.090005
C14	H32	1.091546

Total SCF energy

	Value	Units
Total Energy	-2002.86527631	Eh
Nuclear Repulsion	1550.13051603	Eh
Electronic Energy	-3552.99579233	Eh
One Electron Energy	-5843.23506617	Eh
Two Electron Energy	2290.23927384	Eh
Potential Energy	-4000.76732840	Eh
Kinetic Energy	1997.90205209	Eh
Virial Ratio	2.00248422
Dispersion correction	-0.016163765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14993	-0.40968	0.74025
y	4.34395	-4.18233	0.16162
z	8.14781	-7.82797	0.31984
μ [Debye]			2.09044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86527631	Eh
Final Single Point Energy	-2002.88144007
Nuclear Repulsion	1550.13051603	Eh
Dispersion correction	-0.016163765	Eh

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