Disulfoton_CONF79_gas

Title:	Disulfoton_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384731
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_CONF79_gas
S	0.310665	-0.681553	-1.727096
S	-3.229685	-1.976319	0.646830
S	-0.202353	1.797443	0.542714
P	1.063268	0.583301	-0.230717
O	1.767888	-0.339250	0.861905
O	2.333463	1.191586	-0.998832
C	-1.412156	-0.885334	-1.150647
C	-1.522538	-1.767644	0.077623
C	2.721046	-1.358909	0.529754
C	2.181496	2.298653	-1.899095
C	-3.499352	-0.441992	1.592198
C	2.232502	-2.695533	1.032411
C	2.590305	3.588297	-1.227110
C	-4.144453	0.685061	0.805815
H	-1.948262	-1.322849	-1.992787
H	-1.816708	0.109107	-0.972111
H	-0.923956	-1.374895	0.900924
H	-1.148973	-2.768729	-0.143307
H	2.898242	-1.403377	-0.547426
H	3.662081	-1.076876	1.003497
H	2.818200	2.078510	-2.756141
H	1.151776	2.359943	-2.261593
H	-4.134494	-0.727717	2.431853
H	-2.543112	-0.126205	2.013135
H	2.028104	-2.669031	2.102077
H	1.324301	-2.999690	0.513101
H	2.992427	-3.456422	0.852973
H	2.522643	4.410963	-1.939652
H	1.936694	3.813897	-0.385857
H	3.617627	3.538415	-0.867519
H	-3.490105	1.053837	0.018094
H	-5.078717	0.363744	0.347617
H	-4.363613	1.526450	1.465576

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	2.098909
S1	C7	1.828095
S2	C11	1.822251
S2	C8	1.811599
S3	P4	1.916803
P4	O6	1.604184
P4	O5	1.594181
O5	C9	1.434761
O6	C10	1.434979
C7	C8	1.516345
C7	H15	1.089967
C7	H16	1.088325
C8	H17	1.091044
C8	H18	1.091115
C9	H19	1.092562
C9	C12	1.509272
C9	H20	1.090652
C10	C13	1.510586
C10	H22	1.093382
C10	H21	1.090130
C11	C14	1.518157
C11	H24	1.091469
C11	H23	1.090901
C12	H25	1.089342
C12	H26	1.089506
C12	H27	1.090246
C13	H30	1.089580
C13	H29	1.088949
C13	H28	1.090447
C14	H33	1.091445
C14	H31	1.088426
C14	H32	1.089054

Total SCF energy

	Value	Units
Total Energy	-2002.86458901	Eh
Nuclear Repulsion	1549.19091975	Eh
Electronic Energy	-3552.05550876	Eh
One Electron Energy	-5841.25000308	Eh
Two Electron Energy	2289.19449432	Eh
Potential Energy	-4000.76098097	Eh
Kinetic Energy	1997.89639196	Eh
Virial Ratio	2.00248671
Dispersion correction	-0.016302511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50980	1.44107	0.93128
y	0.85408	-0.99057	-0.13648
z	1.83970	-2.38765	-0.54795
μ [Debye]			2.76829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86458901	Eh
Final Single Point Energy	-2002.88089152
Nuclear Repulsion	1549.19091975	Eh
Dispersion correction	-0.016302511	Eh

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