fenitrothion_CONF22_water

Title:	fenitrothion_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389743
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_CONF22_water
S	-2.665525	-1.845047	1.013611
P	-2.465075	-0.169606	0.115678
O	-1.147426	0.712062	0.465858
O	-2.344900	-0.199480	-1.473360
O	-3.598675	0.867798	0.501060
O	4.548457	-1.116097	-1.136100
O	5.069017	0.106501	0.529414
N	4.253977	-0.369716	-0.228001
C	2.447327	1.132302	0.590791
C	0.159158	0.383847	0.267122
C	2.854226	-0.054597	-0.034059
C	1.077608	1.321201	0.718002
C	0.583492	-0.789514	-0.342952
C	1.939142	-0.990389	-0.497961
C	3.354886	2.214868	1.093065
C	-3.071330	-1.144358	-2.270334
C	-3.647023	2.207613	-0.020513
H	0.711909	2.231096	1.176725
H	-0.099453	-1.548429	-0.696593
H	2.275849	-1.900681	-0.972292
H	3.876610	1.913457	2.000365
H	4.106368	2.501390	0.358833
H	2.767677	3.100007	1.328879
H	-4.134981	-0.909894	-2.275830
H	-2.923540	-2.160369	-1.905945
H	-2.678208	-1.063162	-3.279788
H	-2.912064	2.837583	0.477592
H	-4.644212	2.582646	0.191727
H	-3.482341	2.228445	-1.096909

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	1.911430
P2	O3	1.623627
P2	O5	1.584227
P2	O4	1.593856
O3	C10	1.361757
O4	C16	1.433758
O5	C17	1.438569
O6	N8	1.211795
O7	N8	1.210269
N8	C11	1.447832
C9	C15	1.499297
C9	C12	1.388523
C9	C11	1.401690
C10	C13	1.388894
C10	C12	1.387615
C11	C14	1.388629
C12	H18	1.082622
C13	C14	1.379190
C13	H19	1.080476
C14	H20	1.080275
C15	H22	1.088998
C15	H21	1.089145
C15	H23	1.088069
C16	H25	1.089449
C16	H26	1.086340
C16	H24	1.089200
C17	H29	1.089120
C17	H28	1.086316
C17	H27	1.088639

Solvation input


CPCM Dielectric	-0.03001896Eh
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	-1520.71056060	Eh
Nuclear Repulsion	1529.72587849	Eh
Electronic Energy	-3050.43643909	Eh
One Electron Energy	-5129.67278587	Eh
Two Electron Energy	2079.23634678	Eh
Potential Energy	-3036.82312129	Eh
Kinetic Energy	1516.11256070	Eh
Virial Ratio	2.00303276
Dispersion correction	-0.012785204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33350	2.05167	-2.28183
y	9.50188	-7.48490	2.01698
z	-4.71800	3.39295	-1.32505
μ [Debye]			8.44195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.7105606	Eh
Final Single Point Energy	-1520.7233458
CPCM Dielectric	-0.03001896	Eh
Nuclear Repulsion	1529.72587849	Eh
Dispersion correction	-0.012785204	Eh

Report data

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