Disulfoton_CONF167_gas

Title:	Disulfoton_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384802
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_CONF167_gas
S	-0.014770	-0.670824	-1.975958
S	-3.666699	-1.485346	0.406775
S	0.076302	1.502844	0.622888
P	1.034093	0.165903	-0.383604
O	1.554642	-1.119273	0.410897
O	2.386662	0.647338	-1.101230
C	-1.725811	-0.588126	-1.342940
C	-2.004401	-1.645177	-0.291261
C	2.726824	-1.127444	1.238767
C	2.451129	1.920895	-1.759193
C	-3.417036	-0.102019	1.559897
C	2.662447	-0.183831	2.419257
C	3.133916	2.946157	-0.884911
C	-2.573153	-0.450128	2.771800
H	-2.362507	-0.731014	-2.216110
H	-1.894725	0.420174	-0.966331
H	-1.265497	-1.609293	0.509760
H	-1.940932	-2.641944	-0.728913
H	2.804553	-2.158168	1.582394
H	3.604184	-0.918565	0.623366
H	3.009026	1.751452	-2.680277
H	1.449559	2.258821	-2.038314
H	-2.992360	0.750406	1.027282
H	-4.424917	0.186161	1.862972
H	1.762918	-0.344396	3.011764
H	3.527551	-0.363643	3.058709
H	2.681817	0.861755	2.116568
H	4.131004	2.617178	-0.592757
H	3.238080	3.882990	-1.433237
H	2.551378	3.144726	0.013485
H	-2.523726	0.401082	3.452564
H	-2.989543	-1.299207	3.311992
H	-1.547424	-0.687830	2.492053

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	2.082262
S1	C7	1.826256
S2	C8	1.809982
S2	C11	1.818135
S3	P4	1.928160
P4	O6	1.605058
P4	O5	1.598086
O5	C9	1.435077
O6	C10	1.434928
C7	H16	1.089511
C7	H15	1.090057
C7	C8	1.516904
C8	H18	1.090464
C8	H17	1.090368
C9	H19	1.089272
C9	H20	1.091838
C9	C12	1.512649
C10	H21	1.090117
C10	H22	1.093273
C10	C13	1.510539
C11	C14	1.517243
C11	H24	1.091204
C11	H23	1.091172
C12	H27	1.088690
C12	H26	1.090704
C12	H25	1.089035
C13	H29	1.090490
C13	H28	1.089847
C13	H30	1.088988
C14	H31	1.091073
C14	H33	1.089441
C14	H32	1.089093

Total SCF energy

	Value	Units
Total Energy	-2002.86384230	Eh
Nuclear Repulsion	1558.52010564	Eh
Electronic Energy	-3561.38394794	Eh
One Electron Energy	-5860.08187912	Eh
Two Electron Energy	2298.69793118	Eh
Potential Energy	-4000.76202554	Eh
Kinetic Energy	1997.89818324	Eh
Virial Ratio	2.00248544
Dispersion correction	-0.016499815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.54710	-4.37787	1.16924
y	5.56828	-5.27200	0.29628
z	11.76497	-11.74649	0.01848
μ [Debye]			3.06625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8638423	Eh
Final Single Point Energy	-2002.88034212
Nuclear Repulsion	1558.52010564	Eh
Dispersion correction	-0.016499815	Eh

Report data

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