Fenamiphos_CONF132_octanol

Title:	Fenamiphos_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383658
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF132_octanol
S	-4.911204	0.559849	-0.343755
P	2.025887	0.115237	0.877500
O	0.727022	-0.854247	0.774870
O	1.808701	0.932370	-0.475841
O	2.100291	0.913005	2.123283
N	3.313657	-0.862940	0.655994
C	3.528390	-1.757406	-0.482756
C	3.135658	-3.189671	-0.150515
C	4.979498	-1.667645	-0.928772
C	-0.563030	-0.440100	0.545887
C	-2.740628	-1.063764	-0.307520
C	-1.411630	-1.366341	-0.045382
C	2.632020	2.066278	-0.803250
C	-1.041676	0.811298	0.894456
C	-3.220604	0.214622	0.023167
C	-2.364701	1.130857	0.622181
C	-3.635481	-2.086330	-0.938867
C	1.785235	3.082549	-1.525137
C	-5.115036	2.266086	0.190381
H	2.897175	-1.403351	-1.300751
H	3.834320	-1.098625	1.491838
H	3.738633	-3.578693	0.673144
H	2.086293	-3.261874	0.136003
H	3.291485	-3.841417	-1.011382
H	5.155712	-2.304569	-1.796357
H	5.654904	-1.996160	-0.135303
H	5.248752	-0.646488	-1.200285
H	-1.027188	-2.345170	-0.308650
H	3.063681	2.502707	0.100496
H	3.455435	1.723390	-1.433210
H	-0.417674	1.546506	1.384731
H	-2.710687	2.116798	0.899084
H	-4.487941	-2.325352	-0.298197
H	-4.041391	-1.737217	-1.891512
H	-3.098506	-3.014129	-1.130325
H	1.351604	2.668655	-2.436320
H	0.976903	3.449506	-0.891506
H	2.403910	3.935042	-1.807659
H	-4.468521	2.948057	-0.360126
H	-4.956352	2.384718	1.261203
H	-6.149735	2.527498	-0.029293

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	C19	1.799470
S1	C15	1.764070
P2	N6	1.632252
P2	O5	1.481197
P2	O4	1.595747
P2	O3	1.624033
O3	C10	1.374112
O4	C13	1.439027
N6	H21	1.012557
N6	C7	1.463875
C7	C8	1.521843
C7	C9	1.520757
C7	H20	1.092201
C8	H23	1.090171
C8	H22	1.092397
C8	H24	1.090939
C9	H25	1.090609
C9	H26	1.092560
C9	H27	1.090403
C10	C12	1.388396
C10	C14	1.384413
C11	C17	1.498333
C11	C15	1.404992
C11	C12	1.387986
C12	H28	1.084072
C13	H29	1.092501
C13	H30	1.091986
C13	C18	1.506975
C14	C16	1.388037
C14	H31	1.081794
C15	C16	1.389559
C16	H32	1.080954
C17	H33	1.092830
C17	H35	1.088949
C17	H34	1.092783
C18	H36	1.090687
C18	H38	1.090560
C18	H37	1.090663
C19	H39	1.089093
C19	H41	1.089585
C19	H40	1.088997

Solvation input


CPCM Dielectric	-0.03040506Eh
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	-1528.85591205	Eh
Nuclear Repulsion	1814.92159865	Eh
Electronic Energy	-3343.77751070	Eh
One Electron Energy	-5706.11986625	Eh
Two Electron Energy	2362.34235555	Eh
Potential Energy	-3052.54680317	Eh
Kinetic Energy	1523.69089111	Eh
Virial Ratio	2.00338981
Dispersion correction	-0.018655340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18411	-9.36406	0.82005
y	-1.71910	1.62675	-0.09235
z	-11.43570	9.83858	-1.59712
μ [Debye]			4.56944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85591205	Eh
Final Single Point Energy	-1528.87456739
CPCM Dielectric	-0.03040506	Eh
Nuclear Repulsion	1814.92159865	Eh
Dispersion correction	-0.018655340	Eh

Report data

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