fenitrothion_CONF12_octanol

Title:	fenitrothion_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389800
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_CONF12_octanol
S	-2.300960	0.250782	1.949680
P	-2.347951	0.097591	0.041374
O	-1.135997	0.817254	-0.761521
O	-2.273468	-1.363137	-0.581447
O	-3.597570	0.722711	-0.714548
O	4.873773	0.895823	0.659387
O	4.687352	-1.199430	0.304764
N	4.231669	-0.080921	0.348557
C	2.194688	-0.690916	-0.930170
C	0.180450	0.569834	-0.465779
C	2.828046	0.106099	0.028316
C	0.848743	-0.422617	-1.161900
C	0.826467	1.345049	0.483176
C	2.167104	1.116432	0.714846
C	2.854792	-1.769877	-1.735695
C	-3.009397	-2.454115	-0.014899
C	-4.180943	1.967396	-0.313473
H	0.321042	-0.991808	-1.916501
H	0.300044	2.121626	1.020112
H	2.688014	1.715569	1.448369
H	3.818965	-1.462885	-2.139031
H	3.015824	-2.670638	-1.143917
H	2.217678	-2.039826	-2.576047
H	-2.784172	-2.572861	1.044938
H	-2.698573	-3.347934	-0.549554
H	-4.082036	-2.311588	-0.146503
H	-5.091730	2.084095	-0.894990
H	-3.509503	2.799306	-0.526360
H	-4.430356	1.962694	0.747634

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	1.915022
P2	O4	1.589711
P2	O5	1.588629
P2	O3	1.622155
O3	C10	1.371755
O4	C16	1.432760
O5	C17	1.431931
O6	N8	1.209521
O7	N8	1.208564
N8	C11	1.451788
C9	C12	1.391852
C9	C15	1.499588
C9	C11	1.398238
C10	C12	1.384254
C10	C13	1.385212
C11	C14	1.388863
C12	H18	1.082529
C13	H19	1.080969
C13	C14	1.379581
C14	H20	1.080911
C15	H22	1.089726
C15	H23	1.088567
C15	H21	1.089290
C16	H24	1.089991
C16	H25	1.086913
C16	H26	1.090040
C17	H28	1.090058
C17	H29	1.090035
C17	H27	1.086883

Solvation input


CPCM Dielectric	-0.02249453Eh
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	-1520.71865084	Eh
Nuclear Repulsion	1537.85727290	Eh
Electronic Energy	-3058.57592374	Eh
One Electron Energy	-5146.32992736	Eh
Two Electron Energy	2087.75400362	Eh
Potential Energy	-3036.84684209	Eh
Kinetic Energy	1516.12819126	Eh
Virial Ratio	2.00302775
Dispersion correction	-0.012646969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.37258	4.87832	-2.49426
y	-4.53287	4.35887	-0.17400
z	-5.56852	4.35776	-1.21076
μ [Debye]			7.06124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71865084	Eh
Final Single Point Energy	-1520.73129781
CPCM Dielectric	-0.02249453	Eh
Nuclear Repulsion	1537.8572729	Eh
Dispersion correction	-0.012646969	Eh

Report data

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