fenitrothion_CONF38_gas

Title:	fenitrothion_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389821
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_CONF38_gas
S	-3.989082	-0.931457	-0.865762
P	-2.368373	-0.244421	-0.145649
O	-1.074826	-1.147955	-0.505886
O	-1.950013	1.241868	-0.571850
O	-2.225666	-0.153860	1.441999
O	4.856755	0.499403	-1.040562
O	4.615133	1.008404	1.020906
N	4.205626	0.569714	-0.026471
C	2.135657	-0.299234	1.066831
C	0.212704	-0.704315	-0.352938
C	2.822899	0.105806	-0.082286
C	0.817148	-0.711803	0.891858
C	0.915225	-0.306882	-1.478698
C	2.228852	0.087093	-1.337429
C	2.706280	-0.347104	2.454975
C	-2.270763	1.784970	-1.846394
C	-3.222371	0.512697	2.211161
H	0.256110	-1.055786	1.749655
H	0.445019	-0.323702	-2.452445
H	2.795221	0.389640	-2.205575
H	3.669026	-0.853060	2.494919
H	2.853333	0.651706	2.861738
H	2.021683	-0.881060	3.111408
H	-1.617823	1.381997	-2.622315
H	-2.115073	2.859199	-1.778967
H	-3.308063	1.581090	-2.114981
H	-4.219729	0.148217	1.961082
H	-3.180880	1.591311	2.054737
H	-3.012531	0.296067	3.255324

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	1.901915
P2	O5	1.596619
P2	O3	1.618459
P2	O4	1.601789
O3	C10	1.370381
O4	C16	1.422077
O5	C17	1.424545
O6	N8	1.207184
O7	N8	1.207122
N8	C11	1.459541
C9	C15	1.501614
C9	C12	1.392586
C9	C11	1.398867
C10	C12	1.383808
C10	C13	1.385216
C11	C14	1.388750
C12	H18	1.081158
C13	C14	1.378691
C13	H19	1.081462
C14	H20	1.079808
C15	H21	1.088332
C15	H23	1.088433
C15	H22	1.088440
C16	H25	1.087545
C16	H24	1.091225
C16	H26	1.090732
C17	H28	1.090687
C17	H29	1.086848
C17	H27	1.090921

Total SCF energy

	Value	Units
Total Energy	-1520.70197882	Eh
Nuclear Repulsion	1543.78721476	Eh
Electronic Energy	-3064.48919358	Eh
One Electron Energy	-5157.62616193	Eh
Two Electron Energy	2093.13696835	Eh
Potential Energy	-3036.86753219	Eh
Kinetic Energy	1516.16555337	Eh
Virial Ratio	2.00299204
Dispersion correction	-0.013053845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60998	1.57895	-1.03104
y	5.66030	-4.97992	0.68038
z	6.17519	-5.71025	0.46494
μ [Debye]			3.35491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70197882	Eh
Final Single Point Energy	-1520.71503267
Nuclear Repulsion	1543.78721476	Eh
Dispersion correction	-0.013053845	Eh

Report data

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