fenitrothion_CONF47_octanol

Title:	fenitrothion_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389766
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_CONF47_octanol
S	-2.418618	0.462049	2.167560
P	-2.370447	0.272852	0.266415
O	-1.158374	1.005564	-0.526380
O	-2.205011	-1.208032	-0.306275
O	-3.620411	0.936965	-0.448638
O	4.658176	0.007928	1.326846
O	4.887414	-0.585732	-0.706180
N	4.215415	-0.193356	0.218773
C	2.102405	-0.572193	-1.039874
C	0.155259	0.675386	-0.318002
C	2.803054	0.060421	-0.004992
C	0.755539	-0.242179	-1.161780
C	0.863659	1.288083	0.702391
C	2.196007	0.967117	0.856708
C	2.662347	-1.584969	-1.994226
C	-2.831098	-2.335110	0.316869
C	-3.802786	0.924453	-1.872890
H	0.168114	-0.707071	-1.943111
H	0.391490	2.009993	1.354065
H	2.762973	1.440921	1.644829
H	1.846105	-2.062439	-2.533646
H	3.320181	-1.125120	-2.731232
H	3.228079	-2.367813	-1.490798
H	-2.436675	-3.220332	-0.175706
H	-3.912912	-2.303029	0.187242
H	-2.594091	-2.380034	1.379773
H	-3.167556	1.670911	-2.348003
H	-4.845003	1.176341	-2.052047
H	-3.599078	-0.056940	-2.300962

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	1.911143
P2	O4	1.596358
P2	O3	1.623118
P2	O5	1.585798
O3	C10	1.370427
O4	C16	1.431991
O5	C17	1.435936
O6	N8	1.210115
O7	N8	1.208751
N8	C11	1.452321
C9	C12	1.392055
C9	C15	1.500013
C9	C11	1.400746
C10	C13	1.385074
C10	C12	1.383554
C11	C14	1.390371
C12	H18	1.082437
C13	C14	1.379124
C13	H19	1.081100
C14	H20	1.080313
C15	H23	1.089191
C15	H22	1.089672
C15	H21	1.088670
C16	H25	1.090025
C16	H26	1.089934
C16	H24	1.087114
C17	H27	1.089242
C17	H28	1.087088
C17	H29	1.089897

Solvation input


CPCM Dielectric	-0.02491976Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1520.71778657	Eh
Nuclear Repulsion	1541.23933518	Eh
Electronic Energy	-3061.95712175	Eh
One Electron Energy	-5152.84636289	Eh
Two Electron Energy	2090.88924113	Eh
Potential Energy	-3036.83628199	Eh
Kinetic Energy	1516.11849542	Eh
Virial Ratio	2.00303360
Dispersion correction	-0.013008846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.00776	3.81661	-2.19115
y	-7.88739	6.97201	-0.91538
z	-10.82246	8.52463	-2.29783
μ [Debye]			8.39912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71778657	Eh
Final Single Point Energy	-1520.73079542
CPCM Dielectric	-0.02491976	Eh
Nuclear Repulsion	1541.23933518	Eh
Dispersion correction	-0.013008846	Eh

Report data

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