fenitrothion_CONF25_gas

Title:	fenitrothion_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389834
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_CONF25_gas
S	-2.419391	0.423077	1.904443
P	-2.339767	0.139855	0.017299
O	-1.116491	0.846121	-0.776793
O	-2.181949	-1.360490	-0.495462
O	-3.569831	0.662728	-0.847897
O	4.608956	0.165465	1.470279
O	4.974990	-0.556142	-0.506860
N	4.248217	-0.127382	0.356677
C	2.220501	-0.630116	-1.009426
C	0.190710	0.579546	-0.467565
C	2.838530	0.069613	0.032829
C	0.874214	-0.354140	-1.225997
C	0.818191	1.258866	0.562823
C	2.148156	0.989131	0.811643
C	2.873311	-1.663359	-1.881510
C	-2.846730	-2.437224	0.158925
C	-4.237813	1.881589	-0.539789
H	0.345537	-0.877356	-2.011789
H	0.276780	1.979240	1.159015
H	2.655597	1.500908	1.615721
H	2.113167	-2.174367	-2.469835
H	3.588112	-1.215769	-2.569351
H	3.410607	-2.415614	-1.306895
H	-3.913609	-2.429554	-0.066694
H	-2.707501	-2.389475	1.239406
H	-2.407309	-3.354903	-0.223120
H	-5.147410	1.898403	-1.134623
H	-3.622940	2.742323	-0.805240
H	-4.493699	1.936161	0.518846

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	1.909939
P2	O4	1.593382
P2	O3	1.620431
P2	O5	1.592174
O3	C10	1.369474
O4	C16	1.424610
O5	C17	1.423641
O6	N8	1.206649
O7	N8	1.207365
N8	C11	1.459761
C9	C12	1.391242
C9	C15	1.501427
C9	C11	1.399241
C10	C12	1.383534
C10	C13	1.384524
C11	C14	1.388770
C12	H18	1.082000
C13	H19	1.080514
C13	C14	1.379665
C14	H20	1.079793
C15	H23	1.088465
C15	H21	1.088611
C15	H22	1.088303
C16	H25	1.090460
C16	H26	1.086823
C16	H24	1.090502
C17	H29	1.090488
C17	H28	1.090594
C17	H27	1.086958

Total SCF energy

	Value	Units
Total Energy	-1520.70461660	Eh
Nuclear Repulsion	1538.82816902	Eh
Electronic Energy	-3059.53278562	Eh
One Electron Energy	-5148.02184069	Eh
Two Electron Energy	2088.48905508	Eh
Potential Energy	-3036.88308011	Eh
Kinetic Energy	1516.17846352	Eh
Virial Ratio	2.00298524
Dispersion correction	-0.012475868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.12399	5.17894	-1.94504
y	-4.78449	4.58907	-0.19542
z	-5.73753	4.84502	-0.89251
μ [Debye]			5.46218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.7046166	Eh
Final Single Point Energy	-1520.71709247
Nuclear Repulsion	1538.82816902	Eh
Dispersion correction	-0.012475868	Eh

Report data

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