Fenamiphos_CONF203_water

Title:	Fenamiphos_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383556
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_CONF203_water
S	-4.310706	-0.754674	-0.691928
P	2.364946	0.410074	0.747631
O	0.965934	0.990380	1.347643
O	2.524771	1.182191	-0.643597
O	3.430569	0.649331	1.748945
N	2.129767	-1.157904	0.340259
C	1.511403	-1.679915	-0.884146
C	0.757323	-2.959190	-0.559212
C	2.546389	-1.915008	-1.974683
C	-0.263800	0.613472	0.840793
C	-2.175250	-0.856111	0.967247
C	-0.935665	-0.442903	1.435470
C	3.177271	2.464872	-0.738153
C	-0.826914	1.290013	-0.225504
C	-2.744223	-0.180013	-0.125117
C	-2.068033	0.890774	-0.701655
C	-2.868370	-2.018954	1.607013
C	2.402698	3.593416	-0.100488
C	-4.667452	0.305721	-2.102276
H	0.790493	-0.939913	-1.236207
H	2.786694	-1.793574	0.777608
H	1.437262	-3.726417	-0.181711
H	-0.015187	-2.790793	0.191047
H	0.276418	-3.353644	-1.454513
H	3.075455	-0.998104	-2.232681
H	2.070141	-2.292418	-2.880305
H	3.284394	-2.653089	-1.653277
H	-0.486363	-0.959657	2.274819
H	4.178376	2.391693	-0.309146
H	3.289974	2.638943	-1.806864
H	-0.318463	2.126311	-0.686910
H	-2.492398	1.430717	-1.536430
H	-2.290501	-2.404368	2.445163
H	-3.856862	-1.746250	1.983711
H	-3.011808	-2.838459	0.898735
H	2.919714	4.529632	-0.314585
H	1.393308	3.672761	-0.504329
H	2.340443	3.497131	0.983635
H	-4.765729	1.351063	-1.814765
H	-5.625231	-0.031902	-2.495269
H	-3.920312	0.204644	-2.887647

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	1.762209
S1	C19	1.800219
P2	O5	1.481697
P2	N6	1.637014
P2	O3	1.629111
P2	O4	1.599132
O3	C10	1.382462
O4	C13	1.442209
N6	C7	1.467664
N6	H21	1.013363
C7	C8	1.520119
C7	C9	1.521754
C7	H20	1.091449
C8	H22	1.092457
C8	H23	1.089962
C8	H24	1.090150
C9	H25	1.089581
C9	H27	1.092116
C9	H26	1.090597
C10	C14	1.382677
C10	C12	1.385991
C11	C15	1.405026
C11	C12	1.388000
C11	C17	1.497304
C12	H28	1.083242
C13	H30	1.088644
C13	C18	1.510030
C13	H29	1.091610
C14	H31	1.082041
C14	C16	1.387980
C15	C16	1.391479
C16	H32	1.080959
C17	H33	1.088564
C17	H34	1.092422
C17	H35	1.092621
C18	H36	1.090708
C18	H38	1.090169
C18	H37	1.090069
C19	H41	1.088688
C19	H39	1.088605
C19	H40	1.088932

Solvation input


CPCM Dielectric	-0.03824005Eh
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	-1528.84161065	Eh
Nuclear Repulsion	1877.06439159	Eh
Electronic Energy	-3405.90600224	Eh
One Electron Energy	-5829.98964859	Eh
Two Electron Energy	2424.08364635	Eh
Potential Energy	-3052.53722973	Eh
Kinetic Energy	1523.69561908	Eh
Virial Ratio	2.00337731
Dispersion correction	-0.021794071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05979	-0.18047	-1.24025
y	-4.83401	4.50361	-0.33039
z	-12.39074	9.86161	-2.52913
μ [Debye]			7.20898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84161065	Eh
Final Single Point Energy	-1528.86340472
CPCM Dielectric	-0.03824005	Eh
Nuclear Repulsion	1877.06439159	Eh
Dispersion correction	-0.021794071	Eh

Report data

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