fenitrothion_CONF47_gas

Title:	fenitrothion_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389811
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_CONF47_gas
S	-2.468071	0.531490	2.132864
P	-2.408689	0.316634	0.245314
O	-1.183683	1.012887	-0.565216
O	-2.270192	-1.183367	-0.309794
O	-3.642111	0.964780	-0.519421
O	4.580994	-0.118954	1.376899
O	4.858451	-0.585020	-0.691033
N	4.175258	-0.254460	0.248277
C	2.080026	-0.558532	-1.070875
C	0.120569	0.666790	-0.337179
C	2.762545	0.019067	0.004983
C	0.737482	-0.217839	-1.204435
C	0.811460	1.222481	0.726463
C	2.138387	0.883599	0.894619
C	2.663855	-1.525822	-2.060139
C	-2.719111	-2.308775	0.438826
C	-3.783166	0.926614	-1.937287
H	0.159684	-0.648305	-2.011646
H	0.320521	1.904508	1.405766
H	2.695442	1.297893	1.721700
H	1.864658	-1.963434	-2.655872
H	3.360558	-1.036083	-2.737637
H	3.203964	-2.340124	-1.580596
H	-2.310114	-3.190539	-0.048655
H	-3.808246	-2.372836	0.440139
H	-2.366075	-2.264116	1.469216
H	-3.072225	1.595957	-2.420862
H	-4.793353	1.262705	-2.156566
H	-3.654644	-0.082397	-2.331110

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	1.900667
P2	O4	1.605406
P2	O3	1.625536
P2	O5	1.589416
O3	C10	1.368524
O4	C16	1.424255
O5	C17	1.425376
O6	N8	1.206968
O7	N8	1.207612
N8	C11	1.459372
C9	C12	1.391522
C9	C15	1.501716
C9	C11	1.398901
C10	C12	1.383938
C10	C13	1.384723
C11	C14	1.388683
C12	H18	1.082008
C13	C14	1.379802
C13	H19	1.080571
C14	H20	1.079821
C15	H23	1.088470
C15	H22	1.088229
C15	H21	1.088631
C16	H26	1.090107
C16	H25	1.091018
C16	H24	1.087393
C17	H27	1.089634
C17	H28	1.086977
C17	H29	1.090742

Total SCF energy

	Value	Units
Total Energy	-1520.70216809	Eh
Nuclear Repulsion	1543.31900917	Eh
Electronic Energy	-3064.02117726	Eh
One Electron Energy	-5156.87967734	Eh
Two Electron Energy	2092.85850008	Eh
Potential Energy	-3036.86516272	Eh
Kinetic Energy	1516.16299463	Eh
Virial Ratio	2.00299386
Dispersion correction	-0.012965753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.28270	3.66408	-1.61861
y	-7.88016	7.22903	-0.65114
z	-10.61717	9.06417	-1.55300
μ [Debye]			5.93699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70216809	Eh
Final Single Point Energy	-1520.71513384
Nuclear Repulsion	1543.31900917	Eh
Dispersion correction	-0.012965753	Eh

Report data

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