fenitrothion_CONF37_gas

Title:	fenitrothion_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389822
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_CONF37_gas
S	-3.987064	0.062951	1.182204
P	-2.363553	-0.081860	0.202053
O	-1.054690	-0.026716	1.150406
O	-2.074414	-1.420730	-0.616371
O	-2.106752	1.023330	-0.929678
O	4.578787	1.488569	-0.907212
O	4.992462	-0.543409	-0.391405
N	4.248278	0.400456	-0.503442
C	2.250745	-1.037183	-0.082242
C	0.231013	0.061488	0.687191
C	2.853928	0.224844	-0.109762
C	0.918804	-1.081946	0.320429
C	0.848533	1.300645	0.652403
C	2.162986	1.376349	0.243227
C	2.909440	-2.328812	-0.472723
C	-3.091295	-1.994735	-1.432540
C	-2.577237	2.357461	-0.781152
H	0.411165	-2.036078	0.355348
H	0.314403	2.190161	0.956747
H	2.658857	2.334733	0.203267
H	3.408383	-2.266804	-1.438137
H	3.658431	-2.634402	0.255326
H	2.159275	-3.114899	-0.535999
H	-4.015920	-2.126555	-0.869737
H	-2.723939	-2.965232	-1.755757
H	-3.287018	-1.376777	-2.309339
H	-2.014161	2.895788	-0.017054
H	-3.634395	2.375986	-0.515943
H	-2.431189	2.849159	-1.739407

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	1.901961
P2	O4	1.595617
P2	O3	1.617262
P2	O5	1.602563
O3	C10	1.369445
O4	C16	1.424662
O5	C17	1.422435
O6	N8	1.206754
O7	N8	1.207163
N8	C11	1.459464
C9	C12	1.392198
C9	C15	1.501553
C9	C11	1.399035
C10	C13	1.384937
C10	C12	1.383840
C11	C14	1.388512
C12	H18	1.081335
C13	H19	1.081276
C13	C14	1.378747
C14	H20	1.079808
C15	H21	1.088491
C15	H23	1.088432
C15	H22	1.088314
C16	H24	1.090438
C16	H25	1.086869
C16	H26	1.090393
C17	H28	1.090074
C17	H29	1.086899
C17	H27	1.091190

Total SCF energy

	Value	Units
Total Energy	-1520.70206632	Eh
Nuclear Repulsion	1539.85954903	Eh
Electronic Energy	-3060.56161535	Eh
One Electron Energy	-5149.79317354	Eh
Two Electron Energy	2089.23155819	Eh
Potential Energy	-3036.87482292	Eh
Kinetic Energy	1516.17275660	Eh
Virial Ratio	2.00298733
Dispersion correction	-0.012915279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85840	1.76942	-1.08898
y	-3.40562	3.24321	-0.16242
z	-6.85020	6.10051	-0.74969
μ [Debye]			3.38573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70206632	Eh
Final Single Point Energy	-1520.7149816
Nuclear Repulsion	1539.85954903	Eh
Dispersion correction	-0.012915279	Eh

Report data

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