fenitrothion_CONF9_gas

Title:	fenitrothion_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389804
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_CONF9_gas
S	-2.392077	-1.481330	1.088475
P	-2.343851	-0.105437	-0.236430
O	-1.083678	-0.110404	-1.254129
O	-3.539240	-0.068430	-1.286253
O	-2.279269	1.401113	0.273826
O	4.735933	1.566876	-0.036705
O	4.582479	0.012318	1.422258
N	4.139107	0.674619	0.515524
C	2.183881	-0.853380	0.246492
C	0.197172	0.061330	-0.796932
C	2.777524	0.400010	0.067131
C	0.876910	-0.993752	-0.214062
C	0.803287	1.295276	-0.964390
C	2.106904	1.451970	-0.543903
C	2.842839	-2.050179	0.868518
C	-4.185036	-1.256680	-1.731429
C	-2.955423	1.820633	1.454817
H	0.378872	-1.948322	-0.110254
H	0.264687	2.112645	-1.422517
H	2.603514	2.401401	-0.678139
H	2.227651	-2.932280	0.701102
H	3.829949	-2.247806	0.454519
H	2.965452	-1.924948	1.942815
H	-3.547920	-1.813995	-2.419247
H	-5.085388	-0.944369	-2.254233
H	-4.454614	-1.899719	-0.892677
H	-2.752138	1.146354	2.287346
H	-4.032154	1.874321	1.289899
H	-2.581329	2.813108	1.692178

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	1.910702
P2	O4	1.591368
P2	O3	1.619806
P2	O5	1.591925
O3	C10	1.370802
O4	C16	1.423788
O5	C17	1.424051
O6	N8	1.207179
O7	N8	1.207223
N8	C11	1.459580
C9	C12	1.392834
C9	C15	1.501156
C9	C11	1.398417
C10	C13	1.384933
C10	C12	1.383828
C11	C14	1.389141
C12	H18	1.081675
C13	H19	1.080769
C13	C14	1.378688
C14	H20	1.079843
C15	H22	1.088503
C15	H23	1.088499
C15	H21	1.088387
C16	H24	1.090693
C16	H25	1.086966
C16	H26	1.090723
C17	H29	1.086873
C17	H27	1.090450
C17	H28	1.090610

Total SCF energy

	Value	Units
Total Energy	-1520.70436938	Eh
Nuclear Repulsion	1542.25775957	Eh
Electronic Energy	-3062.96212894	Eh
One Electron Energy	-5154.90661281	Eh
Two Electron Energy	2091.94448386	Eh
Potential Energy	-3036.88424330	Eh
Kinetic Energy	1516.17987393	Eh
Virial Ratio	2.00298414
Dispersion correction	-0.012495465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06542	5.12910	-1.93633
y	-2.92172	2.91400	-0.00772
z	0.65199	-1.16690	-0.51491
μ [Debye]			5.09283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70436938	Eh
Final Single Point Energy	-1520.71686484
Nuclear Repulsion	1542.25775957	Eh
Dispersion correction	-0.012495465	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License