Fenamiphos_CONF11_water

Title:	Fenamiphos_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383567
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_CONF11_water
S	-4.672807	-0.794515	-0.089191
P	2.197817	0.348988	0.698676
O	0.943844	1.080971	-0.035019
O	3.390643	1.088099	-0.063767
O	2.217834	0.489763	2.176266
N	2.152916	-1.193322	0.175551
C	2.092283	-1.634328	-1.219622
C	1.037635	-2.718767	-1.366215
C	3.456188	-2.105987	-1.699020
C	-0.351780	0.614487	-0.019257
C	-2.202448	-0.560103	0.994852
C	-0.883859	-0.122996	1.029912
C	3.988380	2.304369	0.429691
C	-1.138048	0.933868	-1.111185
C	-3.003716	-0.228061	-0.108852
C	-2.460070	0.518269	-1.149354
C	-2.747926	-1.372120	2.129285
C	3.117503	3.517490	0.215052
C	-5.370224	-0.088372	-1.590094
H	1.786954	-0.777499	-1.823907
H	2.469541	-1.892766	0.834629
H	0.972196	-3.051963	-2.402175
H	1.284360	-3.587455	-0.752149
H	0.054317	-2.356588	-1.064640
H	4.198890	-1.311404	-1.625447
H	3.409688	-2.427222	-2.739946
H	3.804318	-2.952861	-1.103950
H	-0.289087	-0.364963	1.901265
H	4.242318	2.186541	1.484416
H	4.920319	2.400400	-0.124157
H	-0.726911	1.507791	-1.931577
H	-3.053444	0.785992	-2.012009
H	-3.600799	-0.882018	2.604298
H	-3.091576	-2.352438	1.791736
H	-1.991033	-1.534598	2.894380
H	3.681427	4.406768	0.497413
H	2.828701	3.623862	-0.830336
H	2.216527	3.494258	0.827967
H	-4.890275	-0.473519	-2.488000
H	-5.328765	0.999609	-1.584882
H	-6.416084	-0.390733	-1.606339

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	C15	1.762703
S1	C19	1.799372
P2	O5	1.484416
P2	O4	1.597009
P2	N6	1.629232
P2	O3	1.626824
O3	C10	1.377134
O4	C13	1.442256
N6	C7	1.464469
N6	H21	1.011858
C7	H20	1.092036
C7	C8	1.519796
C7	C9	1.520698
C8	H22	1.090190
C8	H23	1.092048
C8	H24	1.090429
C9	H26	1.090358
C9	H25	1.090129
C9	H27	1.092016
C10	C14	1.382942
C10	C12	1.388433
C11	C15	1.403725
C11	C17	1.497951
C11	C12	1.389593
C12	H28	1.082385
C13	H29	1.091244
C13	H30	1.088338
C13	C18	1.508695
C14	C16	1.386334
C14	H31	1.082342
C15	C16	1.391116
C16	H32	1.080714
C17	H34	1.092272
C17	H35	1.088419
C17	H33	1.092351
C18	H37	1.089751
C18	H36	1.090208
C18	H38	1.089937
C19	H40	1.088783
C19	H41	1.088811
C19	H39	1.088542

Solvation input


CPCM Dielectric	-0.03492280Eh
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	-1528.84458569	Eh
Nuclear Repulsion	1842.69075839	Eh
Electronic Energy	-3371.53534408	Eh
One Electron Energy	-5761.79160192	Eh
Two Electron Energy	2390.25625784	Eh
Potential Energy	-3052.55284532	Eh
Kinetic Energy	1523.70825964	Eh
Virial Ratio	2.00337094
Dispersion correction	-0.019863229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96089	-3.97902	-0.01813
y	-4.56544	4.15038	-0.41506
z	-9.50164	7.31970	-2.18194
μ [Debye]			5.64569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84458569	Eh
Final Single Point Energy	-1528.86444891
CPCM Dielectric	-0.0349228	Eh
Nuclear Repulsion	1842.69075839	Eh
Dispersion correction	-0.019863229	Eh

Report data

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