fenitrothion_CONF41_gas

Title:	fenitrothion_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389817
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_CONF41_gas
S	-2.268632	-0.051546	2.162301
P	-2.361553	0.123877	0.271872
O	-1.163958	0.913302	-0.489238
O	-2.349765	-1.235029	-0.583065
O	-3.611828	0.964457	-0.236774
O	4.781445	-1.054298	-0.284266
O	4.821997	0.648561	1.005482
N	4.256410	-0.112797	0.259335
C	2.198289	-0.375684	-1.129669
C	0.158171	0.626302	-0.285452
C	2.835873	0.116388	0.014352
C	0.839555	-0.096327	-1.248412
C	0.806526	1.101620	0.842201
C	2.155210	0.848996	0.978008
C	2.856491	-1.148556	-2.236266
C	-2.980074	-2.416634	-0.099784
C	-3.828960	1.277909	-1.610626
H	0.301697	-0.442609	-2.121205
H	0.268214	1.661555	1.593064
H	2.683157	1.220654	1.843393
H	3.132186	-2.152072	-1.917710
H	2.169444	-1.237367	-3.076058
H	3.763747	-0.668615	-2.598439
H	-2.708042	-2.612548	0.937670
H	-2.635114	-3.235449	-0.726231
H	-4.065836	-2.341460	-0.174510
H	-3.141090	2.052645	-1.948367
H	-4.847558	1.649852	-1.686929
H	-3.724624	0.401241	-2.251457

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	1.900823
P2	O4	1.605516
P2	O3	1.623796
P2	O5	1.590120
O3	C10	1.368182
O4	C16	1.423742
O5	C17	1.425787
O6	N8	1.207306
O7	N8	1.206768
N8	C11	1.459612
C9	C15	1.501705
C9	C12	1.392228
C9	C11	1.399083
C10	C12	1.383390
C10	C13	1.384880
C11	C14	1.388758
C12	H18	1.082114
C13	H19	1.080325
C13	C14	1.378844
C14	H20	1.079699
C15	H23	1.088405
C15	H22	1.088656
C15	H21	1.088361
C16	H24	1.090273
C16	H25	1.087148
C16	H26	1.090924
C17	H29	1.090916
C17	H27	1.089702
C17	H28	1.087063

Total SCF energy

	Value	Units
Total Energy	-1520.70234853	Eh
Nuclear Repulsion	1539.25996314	Eh
Electronic Energy	-3059.96231167	Eh
One Electron Energy	-5148.81854294	Eh
Two Electron Energy	2088.85623127	Eh
Potential Energy	-3036.87114540	Eh
Kinetic Energy	1516.16879687	Eh
Virial Ratio	2.00299014
Dispersion correction	-0.012745250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.21378	4.40257	-1.81121
y	-5.37720	5.04595	-0.33125
z	-11.77953	10.10474	-1.67479
μ [Debye]			6.32653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70234853	Eh
Final Single Point Energy	-1520.71509378
Nuclear Repulsion	1539.25996314	Eh
Dispersion correction	-0.012745250	Eh

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