Fenamiphos_CONF603_water

Title:	Fenamiphos_CONF603_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383503
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_CONF603_water
S	-4.856640	-0.622933	-0.482461
P	1.911415	0.753174	0.705336
O	0.671573	1.449916	-0.090109
O	3.029121	1.501788	-0.148226
O	1.907202	1.002907	2.168709
N	1.969818	-0.832598	0.331244
C	2.069115	-1.404043	-1.013547
C	0.832991	-2.226789	-1.342873
C	3.340390	-2.230463	-1.134900
C	-0.599154	0.933438	-0.125335
C	-2.441781	-0.290720	0.848772
C	-1.146729	0.215138	0.928177
C	4.418956	1.346166	0.211079
C	-1.336502	1.176686	-1.273009
C	-3.183412	-0.058597	-0.316660
C	-2.625902	0.680692	-1.355937
C	-2.993349	-1.067170	2.004145
C	4.907422	2.537786	0.994098
C	-4.600796	-2.370833	-0.887907
H	2.129777	-0.574607	-1.721174
H	1.763754	-1.487053	1.074498
H	0.714450	-3.050582	-0.635888
H	-0.072523	-1.620650	-1.314302
H	0.917859	-2.656621	-2.341320
H	4.224726	-1.623855	-0.937852
H	3.435181	-2.648286	-2.137670
H	3.333801	-3.061128	-0.426247
H	-0.585446	0.053466	1.840084
H	4.572936	0.421643	0.771997
H	4.958771	1.247729	-0.729531
H	-0.907792	1.740532	-2.091191
H	-3.207269	0.865886	-2.249546
H	-3.056820	-2.131577	1.771699
H	-2.358432	-0.963807	2.882249
H	-3.998594	-0.738863	2.265677
H	4.388823	2.632374	1.947736
H	5.970751	2.418598	1.201545
H	4.779202	3.462950	0.432656
H	-5.584697	-2.808210	-1.051996
H	-4.116964	-2.909481	-0.075773
H	-4.016488	-2.478438	-1.799171

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	1.812456
S1	C15	1.773600
P2	O5	1.484535
P2	O4	1.593191
P2	N6	1.630346
P2	O3	1.629537
O3	C10	1.372129
O4	C13	1.443939
N6	C7	1.464538
N6	H21	1.011534
C7	H20	1.091962
C7	C8	1.520976
C7	C9	1.521130
C8	H22	1.092023
C8	H24	1.090346
C8	H23	1.090035
C9	H26	1.090463
C9	H27	1.091896
C9	H25	1.090345
C10	C12	1.387689
C10	C14	1.385643
C11	C15	1.400760
C11	C12	1.392608
C11	C17	1.497327
C12	H28	1.082936
C13	H29	1.092283
C13	H30	1.088962
C13	C18	1.507208
C14	H31	1.082191
C14	C16	1.383994
C15	C16	1.391928
C16	H32	1.082045
C17	H34	1.088517
C17	H35	1.089359
C17	H33	1.091340
C18	H37	1.089912
C18	H36	1.089641
C18	H38	1.089764
C19	H40	1.088024
C19	H41	1.087840
C19	H39	1.089167

Solvation input


CPCM Dielectric	-0.03771925Eh
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	-1528.84228627	Eh
Nuclear Repulsion	1843.11382149	Eh
Electronic Energy	-3371.95610776	Eh
One Electron Energy	-5761.90017640	Eh
Two Electron Energy	2389.94406864	Eh
Potential Energy	-3052.55831941	Eh
Kinetic Energy	1523.71603314	Eh
Virial Ratio	2.00336431
Dispersion correction	-0.020956789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.39021	-10.20792	1.18229
y	-15.90488	13.37771	-2.52717
z	-4.28772	2.74546	-1.54226
μ [Debye]			8.10310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84228627	Eh
Final Single Point Energy	-1528.86324306
CPCM Dielectric	-0.03771925	Eh
Nuclear Repulsion	1843.11382149	Eh
Dispersion correction	-0.020956789	Eh

Report data

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