fenitrothion_CONF32_gas

Title:	fenitrothion_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389827
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_CONF32_gas
S	-2.412248	-1.902534	0.698479
P	-2.414194	-0.102630	0.084610
O	-1.250245	0.893214	0.627932
O	-2.226092	0.123863	-1.492280
O	-3.704680	0.724328	0.505598
O	4.527137	0.364278	-1.509125
O	4.895617	-0.325840	0.478543
N	4.164359	0.070927	-0.395795
C	2.134802	-0.479657	0.952874
C	0.073069	0.653229	0.368004
C	2.745108	0.225838	-0.089704
C	0.776320	-0.244831	1.150950
C	0.694844	1.337332	-0.663480
C	2.036403	1.113489	-0.889511
C	2.810388	-1.479155	1.846347
C	-2.657886	-0.839564	-2.447848
C	-3.885477	2.100653	0.181543
H	0.254832	-0.778048	1.934553
H	0.139040	2.033393	-1.275570
H	2.538743	1.632357	-1.692282
H	2.060888	-2.008978	2.431019
H	3.380425	-2.219157	1.287690
H	3.501259	-0.998214	2.536304
H	-2.330309	-1.842103	-2.172793
H	-2.210954	-0.558889	-3.398409
H	-3.744113	-0.835892	-2.547172
H	-3.717734	2.294114	-0.878718
H	-3.223729	2.733537	0.772319
H	-4.917149	2.342124	0.424019

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	1.901708
P2	O4	1.604139
P2	O5	1.589479
P2	O3	1.625325
O3	C10	1.369787
O4	C16	1.423990
O5	C17	1.425472
O6	N8	1.207131
O7	N8	1.206909
N8	C11	1.460124
C9	C12	1.392785
C9	C15	1.501235
C9	C11	1.398987
C10	C12	1.383502
C10	C13	1.385121
C11	C14	1.389201
C12	H18	1.081806
C13	H19	1.080774
C13	C14	1.378759
C14	H20	1.079820
C15	H21	1.088257
C15	H23	1.088415
C15	H22	1.088413
C16	H24	1.089975
C16	H25	1.087241
C16	H26	1.090765
C17	H27	1.090742
C17	H29	1.086945
C17	H28	1.089710

Total SCF energy

	Value	Units
Total Energy	-1520.70262856	Eh
Nuclear Repulsion	1544.47539305	Eh
Electronic Energy	-3065.17802161	Eh
One Electron Energy	-5159.24169194	Eh
Two Electron Energy	2094.06367033	Eh
Potential Energy	-3036.86712869	Eh
Kinetic Energy	1516.16450013	Eh
Virial Ratio	2.00299316
Dispersion correction	-0.012993365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.11883	3.46595	-1.65288
y	2.01542	-1.03025	0.98517
z	-2.52150	1.94076	-0.58073
μ [Debye]			5.10883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70262856	Eh
Final Single Point Energy	-1520.71562193
Nuclear Repulsion	1544.47539305	Eh
Dispersion correction	-0.012993365	Eh

Report data

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