fenitrothion_CONF49_water

Title:	fenitrothion_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389716
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_CONF49_water
S	-2.082752	0.359308	2.104354
P	-2.366367	0.065809	0.237013
O	-1.207926	0.663581	-0.743979
O	-2.498967	-1.470655	-0.129724
O	-3.641857	0.711308	-0.456985
O	4.865866	0.951065	0.357094
O	4.651399	-1.169237	0.431037
N	4.202906	-0.057865	0.267969
C	2.104821	-0.896972	-0.754290
C	0.124575	0.466455	-0.481103
C	2.790154	0.082180	-0.028369
C	0.749687	-0.666330	-0.971508
C	0.822300	1.425204	0.234813
C	2.171393	1.232806	0.445189
C	2.713463	-2.136720	-1.336408
C	-2.761591	-1.939082	-1.464793
C	-3.968524	2.095513	-0.272392
H	0.182256	-1.381951	-1.553143
H	0.325839	2.308332	0.611322
H	2.730833	1.970800	1.001906
H	2.899155	-2.889610	-0.571421
H	2.028284	-2.568948	-2.062771
H	3.655700	-1.942206	-1.846412
H	-3.824592	-1.866616	-1.687134
H	-2.457315	-2.981452	-1.489578
H	-2.192584	-1.387375	-2.212007
H	-3.251110	2.735297	-0.784869
H	-3.996518	2.352678	0.786321
H	-4.954866	2.242965	-0.702624

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	1.911424
P2	O4	1.585182
P2	O5	1.589081
P2	O3	1.631460
O3	C10	1.372414
O4	C16	1.439029
O5	C17	1.434158
O6	N8	1.210537
O7	N8	1.209498
N8	C11	1.450275
C9	C12	1.391678
C9	C15	1.498760
C9	C11	1.398349
C10	C13	1.385119
C10	C12	1.383642
C11	C14	1.389627
C12	H18	1.082770
C13	C14	1.378886
C13	H19	1.080809
C14	H20	1.080529
C15	H23	1.088922
C15	H22	1.088069
C15	H21	1.089280
C16	H25	1.086155
C16	H24	1.088420
C16	H26	1.089256
C17	H28	1.089858
C17	H27	1.089330
C17	H29	1.086146

Solvation input


CPCM Dielectric	-0.03185454Eh
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	-1520.71163501	Eh
Nuclear Repulsion	1544.91926188	Eh
Electronic Energy	-3065.63089689	Eh
One Electron Energy	-5160.16858051	Eh
Two Electron Energy	2094.53768362	Eh
Potential Energy	-3036.83658695	Eh
Kinetic Energy	1516.12495194	Eh
Virial Ratio	2.00302527
Dispersion correction	-0.013420276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.13688	3.80278	-2.33410
y	-3.28065	3.41255	0.13190
z	-10.27842	7.73024	-2.54818
μ [Debye]			8.78986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71163501	Eh
Final Single Point Energy	-1520.72505528
CPCM Dielectric	-0.03185454	Eh
Nuclear Repulsion	1544.91926188	Eh
Dispersion correction	-0.013420276	Eh

Report data

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