fenitrothion_CONF43_gas

Title:	fenitrothion_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389815
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_CONF43_gas
S	-2.559370	1.567173	1.426175
P	-2.409748	0.075580	0.256330
O	-1.204844	-0.983857	0.514300
O	-3.653634	-0.911276	0.308879
O	-2.143948	0.389587	-1.294316
O	4.748686	0.575085	1.127319
O	4.672407	0.518667	-1.007679
N	4.172464	0.389021	0.083827
C	2.156182	-0.706096	-0.891435
C	0.109842	-0.621677	0.405140
C	2.767813	-0.000158	0.149823
C	0.807818	-1.004284	-0.726548
C	0.733499	0.073837	1.427469
C	2.074531	0.371031	1.294304
C	2.833575	-1.180776	-2.144183
C	-3.731503	-2.106968	-0.462760
C	-2.566697	1.604732	-1.903901
H	0.289750	-1.558716	-1.497888
H	0.182562	0.370864	2.308345
H	2.584520	0.903520	2.083370
H	3.771819	-1.694769	-1.943782
H	2.180438	-1.875757	-2.668977
H	3.058732	-0.355317	-2.816773
H	-4.759992	-2.452491	-0.395091
H	-3.070702	-2.875059	-0.061919
H	-3.487539	-1.931912	-1.511382
H	-3.642387	1.599900	-2.083805
H	-2.045328	1.675275	-2.855283
H	-2.314044	2.465479	-1.284914

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	1.901519
P2	O5	1.604292
P2	O3	1.625038
P2	O4	1.588678
O3	C10	1.368024
O4	C16	1.425191
O5	C17	1.423688
O6	N8	1.206452
O7	N8	1.207533
N8	C11	1.459061
C9	C11	1.398806
C9	C12	1.390751
C9	C15	1.501186
C10	C12	1.383574
C10	C13	1.384863
C11	C14	1.388617
C12	H18	1.082014
C13	H19	1.080601
C13	C14	1.380009
C14	H20	1.079934
C15	H21	1.088417
C15	H23	1.088327
C15	H22	1.088575
C16	H25	1.089631
C16	H26	1.090766
C16	H24	1.087085
C17	H28	1.087166
C17	H27	1.090641
C17	H29	1.089892

Total SCF energy

	Value	Units
Total Energy	-1520.70219857	Eh
Nuclear Repulsion	1543.66878637	Eh
Electronic Energy	-3064.37098494	Eh
One Electron Energy	-5157.56411238	Eh
Two Electron Energy	2093.19312744	Eh
Potential Energy	-3036.87762790	Eh
Kinetic Energy	1516.17542933	Eh
Virial Ratio	2.00298565
Dispersion correction	-0.012939282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.34562	2.83222	-1.51340
y	-5.59634	4.56040	-1.03594
z	-12.29616	10.86491	-1.43125
μ [Debye]			5.91319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70219857	Eh
Final Single Point Energy	-1520.71513785
Nuclear Repulsion	1543.66878637	Eh
Dispersion correction	-0.012939282	Eh

Report data

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