fenitrothion_CONF45_water

Title:	fenitrothion_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389720
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_CONF45_water
S	-2.449189	0.491431	2.162630
P	-2.369896	0.271065	0.264626
O	-1.157913	1.011365	-0.521484
O	-2.172460	-1.217127	-0.277884
O	-3.620932	0.903534	-0.476708
O	4.623584	-0.142687	1.357367
O	4.904129	-0.491788	-0.726407
N	4.206750	-0.217670	0.223070
C	2.109718	-0.541909	-1.065482
C	0.158700	0.677533	-0.314191
C	2.799094	0.051312	-0.001775
C	0.763581	-0.209760	-1.186173
C	0.858537	1.257037	0.731258
C	2.189168	0.928230	0.887408
C	2.685639	-1.515616	-2.049656
C	-2.805724	-2.335437	0.358952
C	-3.777979	0.867497	-1.906128
H	0.182297	-0.648567	-1.986757
H	0.381849	1.958660	1.401162
H	2.751097	1.375563	1.694507
H	3.334346	-1.020872	-2.771386
H	3.264438	-2.303423	-1.570095
H	1.877526	-1.988890	-2.603383
H	-2.554457	-2.375598	1.418001
H	-2.427611	-3.225865	-0.134959
H	-3.887721	-2.290084	0.242491
H	-3.129779	1.602084	-2.380921
H	-4.815053	1.120998	-2.107036
H	-3.570629	-0.122601	-2.309815

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	1.912398
P2	O4	1.596250
P2	O3	1.623242
P2	O5	1.585776
O3	C10	1.374003
O4	C16	1.434294
O5	C17	1.438473
O6	N8	1.210786
O7	N8	1.209539
N8	C11	1.450656
C9	C12	1.391752
C9	C15	1.499463
C9	C11	1.399508
C10	C12	1.383301
C10	C13	1.385121
C11	C14	1.389835
C12	H18	1.082302
C13	C14	1.379520
C13	H19	1.080869
C14	H20	1.080407
C15	H22	1.088865
C15	H21	1.089260
C15	H23	1.087956
C16	H26	1.089191
C16	H24	1.089189
C16	H25	1.086177
C17	H27	1.088673
C17	H28	1.086347
C17	H29	1.089152

Solvation input


CPCM Dielectric	-0.02964403Eh
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	-1520.71057731	Eh
Nuclear Repulsion	1541.39011559	Eh
Electronic Energy	-3062.10069291	Eh
One Electron Energy	-5153.16335331	Eh
Two Electron Energy	2091.06266040	Eh
Potential Energy	-3036.82691596	Eh
Kinetic Energy	1516.11633865	Eh
Virial Ratio	2.00303027
Dispersion correction	-0.013052779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78941	3.59507	-2.19434
y	-7.84617	6.88253	-0.96364
z	-10.89926	8.49953	-2.39973
μ [Debye]			8.62056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71057731	Eh
Final Single Point Energy	-1520.72363009
CPCM Dielectric	-0.02964403	Eh
Nuclear Repulsion	1541.39011559	Eh
Dispersion correction	-0.013052779	Eh

Report data

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