fenitrothion_CONF24_water

Title:	fenitrothion_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389741
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_CONF24_water
S	-2.490746	0.919485	1.665575
P	-2.362010	-0.029817	0.006717
O	-1.122706	-1.061622	-0.155641
O	-3.563710	-1.000175	-0.367050
O	-2.184609	0.832029	-1.316744
O	4.563805	0.840278	1.378871
O	5.042759	-0.125900	-0.460407
N	4.248569	0.242105	0.374428
C	2.295791	-0.180587	-1.100925
C	0.191405	-0.685739	-0.016678
C	2.844175	-0.064341	0.181352
C	0.938103	-0.479249	-1.163176
C	0.754077	-0.572976	1.244063
C	2.090646	-0.244548	1.334901
C	3.034398	0.022818	-2.389515
C	-4.209138	-1.810343	0.624613
C	-2.923769	2.044513	-1.520596
H	0.461342	-0.568382	-2.130910
H	0.169171	-0.748689	2.135478
H	2.547391	-0.154209	2.309916
H	3.651247	0.920289	-2.384914
H	3.682751	-0.823958	-2.613507
H	2.320630	0.114774	-3.205704
H	-4.569785	-1.201879	1.453450
H	-3.533342	-2.577576	1.002572
H	-5.053567	-2.285648	0.133502
H	-2.553957	2.479791	-2.444640
H	-2.760750	2.743753	-0.700953
H	-3.989315	1.838553	-1.619383

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	1.915609
P2	O5	1.589276
P2	O4	1.589144
P2	O3	1.620758
O3	C10	1.373858
O4	C16	1.433996
O5	C17	1.434584
O6	N8	1.210822
O7	N8	1.209593
N8	C11	1.450348
C9	C12	1.391543
C9	C11	1.399454
C9	C15	1.499126
C10	C13	1.385201
C10	C12	1.383710
C11	C14	1.389588
C12	H18	1.082476
C13	C14	1.379323
C13	H19	1.080560
C14	H20	1.080477
C15	H21	1.089026
C15	H23	1.088157
C15	H22	1.089754
C16	H25	1.090046
C16	H24	1.089617
C16	H26	1.086354
C17	H27	1.086317
C17	H29	1.089755
C17	H28	1.089645

Solvation input


CPCM Dielectric	-0.02613477Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1520.71071877	Eh
Nuclear Repulsion	1534.60351950	Eh
Electronic Energy	-3055.31423826	Eh
One Electron Energy	-5139.83181981	Eh
Two Electron Energy	2084.51758155	Eh
Potential Energy	-3036.83630390	Eh
Kinetic Energy	1516.12558513	Eh
Virial Ratio	2.00302424
Dispersion correction	-0.012501890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.81658	4.32342	-2.49316
y	-0.24447	-0.36357	-0.60804
z	-7.71808	6.46703	-1.25105
μ [Debye]			7.25668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71071877	Eh
Final Single Point Energy	-1520.72322066
CPCM Dielectric	-0.02613477	Eh
Nuclear Repulsion	1534.6035195	Eh
Dispersion correction	-0.012501890	Eh

Report data

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