fenitrothion_CONF39_octanol

Title:	fenitrothion_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389775
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_CONF39_octanol
S	-3.963394	-1.302436	0.028928
P	-2.376584	-0.240287	-0.040479
O	-1.067696	-1.152013	-0.319955
O	-2.333515	0.926794	-1.127342
O	-1.914557	0.532353	1.270702
O	4.439775	1.636757	-0.808729
O	5.010944	0.043623	0.487393
N	4.185590	0.654446	-0.150038
C	2.290334	-0.497149	0.967794
C	0.214680	-0.661655	-0.269714
C	2.813167	0.181700	-0.138784
C	0.961885	-0.899315	0.870369
C	0.753053	0.006259	-1.357259
C	2.061189	0.438234	-1.278005
C	3.027056	-0.792926	2.239672
C	-2.925508	0.772684	-2.421350
C	-2.780225	1.477162	1.911292
H	0.504900	-1.417667	1.703898
H	0.177187	0.173697	-2.257025
H	2.495596	0.960800	-2.118327
H	2.318803	-1.107697	3.004018
H	3.748459	-1.598838	2.108119
H	3.565063	0.072097	2.625171
H	-3.998812	0.600384	-2.341069
H	-2.468131	-0.048149	-2.974750
H	-2.749889	1.703939	-2.954078
H	-2.320653	1.725905	2.864296
H	-3.766984	1.048705	2.091656
H	-2.879201	2.382438	1.312634

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	1.910744
P2	O3	1.619425
P2	O5	1.590483
P2	O4	1.595370
O3	C10	1.373850
O4	C16	1.431315
O5	C17	1.432620
O6	N8	1.209718
O7	N8	1.208566
N8	C11	1.451606
C9	C12	1.391404
C9	C15	1.499306
C9	C11	1.399537
C10	C12	1.383686
C10	C13	1.385175
C11	C14	1.388922
C12	H18	1.082726
C13	C14	1.379893
C13	H19	1.081312
C14	H20	1.080706
C15	H22	1.089597
C15	H21	1.088544
C15	H23	1.089186
C16	H26	1.087142
C16	H25	1.090510
C16	H24	1.090006
C17	H27	1.086874
C17	H28	1.090779
C17	H29	1.089822

Solvation input


CPCM Dielectric	-0.02500753Eh
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	-1520.71827641	Eh
Nuclear Repulsion	1539.11070602	Eh
Electronic Energy	-3059.82898243	Eh
One Electron Energy	-5148.45017419	Eh
Two Electron Energy	2088.62119177	Eh
Potential Energy	-3036.83926592	Eh
Kinetic Energy	1516.12098951	Eh
Virial Ratio	2.00303227
Dispersion correction	-0.013025277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55920	1.27114	-1.28806
y	4.63088	-3.74440	0.88648
z	2.94022	-3.07498	-0.13476
μ [Debye]			3.98916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71827641	Eh
Final Single Point Energy	-1520.73130168
CPCM Dielectric	-0.02500753	Eh
Nuclear Repulsion	1539.11070602	Eh
Dispersion correction	-0.013025277	Eh

Report data

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