fenitrothion_CONF40_water

Title:	fenitrothion_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389725
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_CONF40_water
S	-4.006517	-1.161337	-0.334005
P	-2.380329	-0.194817	-0.062551
O	-1.085280	-1.124473	-0.344854
O	-2.165811	1.118574	-0.941315
O	-2.050159	0.341407	1.397219
O	4.798332	0.634585	-1.118327
O	4.609336	1.114680	0.951109
N	4.169160	0.671708	-0.084617
C	2.236574	-0.414789	1.031145
C	0.208314	-0.654527	-0.266947
C	2.804750	0.177752	-0.100970
C	0.914351	-0.833071	0.909305
C	0.792565	-0.073227	-1.379884
C	2.108608	0.331034	-1.293030
C	2.940615	-0.657048	2.332399
C	-2.601255	1.175011	-2.306275
C	-3.000589	1.131950	2.124552
H	0.437870	-1.321838	1.749272
H	0.241434	0.046478	-2.302717
H	2.579584	0.785650	-2.152757
H	3.022247	0.257971	2.918588
H	2.374736	-1.375026	2.922686
H	3.945062	-1.055951	2.199369
H	-2.144938	0.385910	-2.904352
H	-2.286339	2.141149	-2.690785
H	-3.686202	1.095608	-2.368680
H	-2.586482	1.278896	3.118123
H	-3.956613	0.614724	2.206153
H	-3.148984	2.100871	1.648401

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	1.911108
P2	O5	1.589804
P2	O3	1.618983
P2	O4	1.594754
O3	C10	1.378515
O4	C16	1.433845
O5	C17	1.434325
O6	N8	1.210699
O7	N8	1.209424
N8	C11	1.451163
C9	C11	1.398432
C9	C12	1.392149
C9	C15	1.499208
C10	C12	1.383450
C10	C13	1.384878
C11	C14	1.388926
C12	H18	1.082346
C13	H19	1.081525
C13	C14	1.379471
C14	H20	1.080567
C15	H23	1.088914
C15	H22	1.088187
C15	H21	1.089744
C16	H26	1.089637
C16	H25	1.086482
C16	H24	1.090230
C17	H29	1.089747
C17	H27	1.086398
C17	H28	1.090029

Solvation input


CPCM Dielectric	-0.02998061Eh
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	-1520.71137305	Eh
Nuclear Repulsion	1540.34539972	Eh
Electronic Energy	-3061.05677277	Eh
One Electron Energy	-5150.89251908	Eh
Two Electron Energy	2089.83574631	Eh
Potential Energy	-3036.82514862	Eh
Kinetic Energy	1516.11377557	Eh
Virial Ratio	2.00303249
Dispersion correction	-0.013103253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31916	1.08885	-1.23032
y	4.63906	-3.76236	0.87669
z	4.05401	-3.93660	0.11741
μ [Debye]			3.85152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71137305	Eh
Final Single Point Energy	-1520.7244763
CPCM Dielectric	-0.02998061	Eh
Nuclear Repulsion	1540.34539972	Eh
Dispersion correction	-0.013103253	Eh

Report data

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