Disulfoton_CONF596_gas

Title:	Disulfoton_CONF596_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384744
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_CONF596_gas
S	0.211383	-1.765478	-0.961532
S	-2.514944	0.474077	-0.824027
S	0.196953	0.114609	1.905403
P	0.929416	-0.144190	0.139840
O	2.509377	-0.438341	0.099004
O	0.851393	1.066428	-0.890365
C	-1.442382	-2.057442	-0.267420
C	-2.552799	-1.322889	-0.998821
C	3.100749	-1.430844	0.939603
C	0.885498	2.435506	-0.476421
C	-3.212590	0.664237	0.839614
C	4.576245	-1.134416	1.062626
C	0.289497	3.276377	-1.578702
C	-3.132409	2.124921	1.244196
H	-1.418350	-1.818497	0.797056
H	-1.591169	-3.135859	-0.354957
H	-3.521279	-1.696366	-0.654524
H	-2.497850	-1.528408	-2.068498
H	2.623204	-1.419778	1.923239
H	2.933621	-2.416981	0.498064
H	0.320816	2.555356	0.451085
H	1.921235	2.722704	-0.276822
H	-4.247741	0.316970	0.838029
H	-2.640298	0.059497	1.543672
H	5.053287	-1.898479	1.676400
H	5.066030	-1.131040	0.089405
H	4.745275	-0.168481	1.537195
H	0.847365	3.171893	-2.508611
H	-0.746549	2.995834	-1.763553
H	0.313735	4.327063	-1.288716
H	-3.654716	2.769316	0.536746
H	-3.585622	2.269384	2.224773
H	-2.094005	2.448834	1.307327

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	2.087383
S1	C7	1.817133
S2	C11	1.813993
S2	C8	1.805844
S3	P4	1.928909
P4	O6	1.591542
P4	O5	1.607628
O5	C9	1.428772
O6	C10	1.430695
C7	H15	1.091229
C7	H16	1.092146
C7	C8	1.519059
C8	H18	1.090627
C8	H17	1.093608
C9	C12	1.509998
C9	H20	1.093323
C9	H19	1.093486
C10	H22	1.093194
C10	H21	1.092473
C10	C13	1.509074
C11	H23	1.091849
C11	C14	1.517799
C11	H24	1.090379
C12	H27	1.089411
C12	H25	1.089991
C12	H26	1.089523
C13	H30	1.090239
C13	H28	1.089433
C13	H29	1.089158
C14	H33	1.089582
C14	H32	1.089864
C14	H31	1.090200

Total SCF energy

	Value	Units
Total Energy	-2002.86511399	Eh
Nuclear Repulsion	1588.74042709	Eh
Electronic Energy	-3591.60554108	Eh
One Electron Energy	-5921.02500517	Eh
Two Electron Energy	2329.41946409	Eh
Potential Energy	-4000.77359034	Eh
Kinetic Energy	1997.90847635	Eh
Virial Ratio	2.00248091
Dispersion correction	-0.015894987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44807	2.35534	-0.09273
y	7.64155	-7.97122	-0.32967
z	3.52026	-3.41364	0.10662
μ [Debye]			0.91168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86511399	Eh
Final Single Point Energy	-2002.88100898
Nuclear Repulsion	1588.74042709	Eh
Dispersion correction	-0.015894987	Eh

Report data

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