fenitrothion_CONF4_gas

Title:	fenitrothion_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389819
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H12NO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
fenitrothion_CONF4_gas
S	-2.342115	-1.499622	1.051725
P	-2.366356	0.012865	-0.116739
O	-1.176359	1.097146	0.062402
O	-2.263080	-0.266103	-1.680443
O	-3.629440	0.978260	-0.030939
O	4.922041	-0.155723	0.711606
O	4.667777	-0.287066	-1.406312
N	4.244918	-0.124299	-0.287220
C	2.142006	-0.100640	1.057688
C	0.145741	0.750977	-0.018976
C	2.818421	0.149658	-0.140610
C	0.785057	0.209782	1.081325
C	0.831373	0.985806	-1.199023
C	2.174120	0.676403	-1.252836
C	2.743761	-0.695824	2.297545
C	-2.935274	-1.365929	-2.286492
C	-4.218838	1.328027	1.216901
H	0.213888	0.020011	1.979970
H	0.323370	1.407462	-2.054800
H	2.726744	0.844708	-2.165167
H	3.409114	0.005757	2.797568
H	1.949799	-0.963797	2.992384
H	3.322143	-1.594761	2.092651
H	-2.788059	-2.282878	-1.715130
H	-2.509242	-1.485284	-3.279096
H	-4.003058	-1.164261	-2.376408
H	-4.353686	0.451126	1.851336
H	-5.188108	1.766611	0.994678
H	-3.607142	2.062471	1.742063

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	P2	1.911416
P2	O4	1.591747
P2	O3	1.619830
P2	O5	1.592084
O3	C10	1.369089
O4	C16	1.424345
O5	C17	1.423668
O6	N8	1.207119
O7	N8	1.207340
N8	C11	1.459945
C9	C15	1.501199
C9	C11	1.398608
C9	C12	1.392204
C10	C13	1.384827
C10	C12	1.382852
C11	C14	1.389111
C12	H18	1.081578
C13	C14	1.378984
C13	H19	1.080840
C14	H20	1.079846
C15	H21	1.088547
C15	H23	1.088391
C15	H22	1.088571
C16	H24	1.090377
C16	H25	1.086744
C16	H26	1.090375
C17	H27	1.090709
C17	H28	1.086841
C17	H29	1.090585

Total SCF energy

	Value	Units
Total Energy	-1520.70486164	Eh
Nuclear Repulsion	1539.43004404	Eh
Electronic Energy	-3060.13490568	Eh
One Electron Energy	-5149.24141469	Eh
Two Electron Energy	2089.10650901	Eh
Potential Energy	-3036.88139043	Eh
Kinetic Energy	1516.17652880	Eh
Virial Ratio	2.00298668
Dispersion correction	-0.012500010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.41311	5.42275	-1.99036
y	-0.62771	1.08916	0.46145
z	2.70055	-2.77705	-0.07650
μ [Debye]			5.19693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70486164	Eh
Final Single Point Energy	-1520.71736165
Nuclear Repulsion	1539.43004404	Eh
Dispersion correction	-0.012500010	Eh

Report data

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