Disulfoton_CONF335_gas

Title:	Disulfoton_CONF335_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384777
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_CONF335_gas
S	0.530029	-1.304733	-1.299825
S	-3.679034	-0.426054	-0.183985
S	0.545153	0.889796	1.297928
P	1.545383	0.155102	-0.175598
O	2.952193	-0.510207	0.178493
O	2.105734	1.151532	-1.291343
C	-1.102053	-1.384193	-0.483139
C	-2.059791	-0.323362	-0.988046
C	3.187579	-1.179248	1.419848
C	1.234970	1.946623	-2.100221
C	-3.309129	0.390071	1.397717
C	2.471266	-2.507881	1.525678
C	0.976300	3.304129	-1.486473
C	-4.579761	0.482679	2.223829
H	-0.955395	-1.312891	0.593670
H	-1.480625	-2.381979	-0.705586
H	-2.231044	-0.443801	-2.058582
H	-1.645830	0.673967	-0.829393
H	4.267110	-1.320624	1.454025
H	2.906759	-0.523308	2.247263
H	1.742270	2.044144	-3.059876
H	0.297127	1.414516	-2.288262
H	-2.542429	-0.166872	1.937205
H	-2.907009	1.383989	1.195836
H	2.681820	-3.147163	0.669400
H	2.805151	-3.024330	2.426100
H	1.391442	-2.380856	1.601877
H	0.429287	3.222347	-0.548946
H	1.908169	3.833967	-1.294849
H	0.383563	3.905473	-2.176346
H	-4.987736	-0.504443	2.440935
H	-4.372782	0.973929	3.174646
H	-5.347841	1.059529	1.709055

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	2.103794
S1	C7	1.826741
S2	C11	1.817875
S2	C8	1.810803
S3	P4	1.926529
P4	O5	1.595973
P4	O6	1.597421
O5	C9	1.429680
O6	C10	1.429924
C7	H16	1.090127
C7	C8	1.515769
C7	H15	1.089087
C8	H17	1.090816
C8	H18	1.091421
C9	C12	1.513132
C9	H19	1.089285
C9	H20	1.092581
C10	H21	1.089863
C10	C13	1.512091
C10	H22	1.094553
C11	H24	1.091022
C11	C14	1.518401
C11	H23	1.090441
C12	H26	1.090394
C12	H27	1.089936
C12	H25	1.089140
C13	H28	1.088517
C13	H29	1.088957
C13	H30	1.090356
C14	H32	1.090055
C14	H33	1.089814
C14	H31	1.089949

Total SCF energy

	Value	Units
Total Energy	-2002.86409941	Eh
Nuclear Repulsion	1543.85884104	Eh
Electronic Energy	-3546.72294045	Eh
One Electron Energy	-5830.52999184	Eh
Two Electron Energy	2283.80705139	Eh
Potential Energy	-4000.76182832	Eh
Kinetic Energy	1997.89772891	Eh
Virial Ratio	2.00248580
Dispersion correction	-0.015665822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37748	8.64559	0.26811
y	2.98489	-3.07071	-0.08581
z	6.51181	-6.50215	0.00966
μ [Debye]			0.71596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86409941	Eh
Final Single Point Energy	-2002.87976523
Nuclear Repulsion	1543.85884104	Eh
Dispersion correction	-0.015665822	Eh

Report data

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