Disulfoton_CONF1028_gas

Title:	Disulfoton_CONF1028_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384822
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_CONF1028_gas
S	-0.258301	-0.744681	-1.915756
S	-1.532505	-1.996230	1.084487
S	-0.283463	2.303618	-0.346063
P	0.690517	0.693418	-0.727001
O	1.197041	-0.001589	0.624289
O	2.000893	0.829614	-1.647771
C	-1.984237	-0.631452	-1.345728
C	-2.426376	-1.790736	-0.469208
C	1.922530	-1.237387	0.618216
C	2.801261	2.018501	-1.627627
C	-1.982445	-0.490847	1.993895
C	2.202016	-1.629089	2.047443
C	3.577756	2.184889	-0.340133
C	-3.448475	-0.414110	2.374931
H	-2.587241	-0.615990	-2.255481
H	-2.129479	0.336510	-0.862360
H	-2.291605	-2.735680	-0.997843
H	-3.498107	-1.695701	-0.277550
H	1.325026	-2.004830	0.121899
H	2.855738	-1.114090	0.061935
H	3.474733	1.915159	-2.477571
H	2.162500	2.886764	-1.805287
H	-1.356889	-0.526806	2.887456
H	-1.663112	0.393942	1.441036
H	2.789335	-0.871332	2.565132
H	1.275297	-1.788950	2.597100
H	2.765425	-2.562142	2.064075
H	4.195997	1.312080	-0.129790
H	4.238299	3.048202	-0.426082
H	2.918472	2.358903	0.509639
H	-3.634931	0.470838	2.985046
H	-4.093376	-0.339110	1.499055
H	-3.755805	-1.291267	2.942846

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	2.093209
S1	C7	1.821156
S2	C8	1.804218
S2	C11	1.815392
S3	P4	1.920025
P4	O6	1.607312
P4	O5	1.601745
O5	C9	1.433028
O6	C10	1.433334
C7	C8	1.519116
C7	H15	1.091560
C7	H16	1.091646
C8	H18	1.092873
C8	H17	1.091117
C9	C12	1.508056
C9	H20	1.093402
C9	H19	1.091930
C10	H21	1.089334
C10	H22	1.092456
C10	C13	1.512703
C11	H23	1.091359
C11	C14	1.516681
C11	H24	1.091090
C12	H27	1.090089
C12	H26	1.089260
C12	H25	1.089560
C13	H29	1.090419
C13	H28	1.090074
C13	H30	1.089518
C14	H32	1.090267
C14	H31	1.090935
C14	H33	1.089212

Total SCF energy

	Value	Units
Total Energy	-2002.86350193	Eh
Nuclear Repulsion	1595.74742912	Eh
Electronic Energy	-3598.61093105	Eh
One Electron Energy	-5934.76904909	Eh
Two Electron Energy	2336.15811804	Eh
Potential Energy	-4000.76232485	Eh
Kinetic Energy	1997.89882292	Eh
Virial Ratio	2.00248495
Dispersion correction	-0.017421326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24929	-0.89238	0.35691
y	-2.87186	2.45360	-0.41826
z	12.12990	-12.10958	0.02032
μ [Debye]			1.39853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86350193	Eh
Final Single Point Energy	-2002.88092325
Nuclear Repulsion	1595.74742912	Eh
Dispersion correction	-0.017421326	Eh

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