Fenamiphos_CONF643_water

Title:	Fenamiphos_CONF643_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383497
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_CONF643_water
S	-4.518295	-1.206495	-0.191517
P	1.975039	0.862189	0.662152
O	0.705377	1.574337	-0.071066
O	3.106076	1.906885	0.256828
O	1.854314	0.753555	2.135612
N	2.233993	-0.566143	-0.097416
C	2.184449	-1.878743	0.557624
C	3.199297	-2.801493	-0.097511
C	0.784619	-2.472741	0.522792
C	-0.516362	0.923117	-0.058368
C	-2.164426	-0.382256	-1.242737
C	-0.937226	0.265997	-1.203610
C	3.592747	2.047618	-1.092063
C	-1.306298	0.938155	1.075617
C	-2.970888	-0.369830	-0.091566
C	-2.533975	0.291571	1.052063
C	-2.605483	-1.086531	-2.488592
C	4.662940	3.107118	-1.100184
C	-5.223793	-0.977337	1.447836
H	2.478365	-1.730777	1.597164
H	2.076847	-0.595772	-1.098649
H	3.196863	-3.776034	0.391099
H	2.964081	-2.959253	-1.152404
H	4.208224	-2.394472	-0.030967
H	0.066870	-1.830837	1.035780
H	0.769339	-3.447705	1.012111
H	0.444910	-2.610416	-0.505780
H	-0.302034	0.259101	-2.081513
H	3.995519	1.092014	-1.434096
H	2.770029	2.326242	-1.754068
H	-0.986718	1.456606	1.969836
H	-3.139543	0.314558	1.946945
H	-1.848968	-1.013363	-3.267942
H	-2.791958	-2.147300	-2.306818
H	-3.531335	-0.663360	-2.884619
H	5.039522	3.224682	-2.116020
H	4.274631	4.071693	-0.773733
H	5.503098	2.832635	-0.462300
H	-5.389485	0.073821	1.677887
H	-4.613220	-1.435396	2.224234
H	-6.190030	-1.478858	1.431793

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	1.799366
S1	C15	1.761950
P2	O3	1.629971
P2	O5	1.482383
P2	O4	1.592144
P2	N6	1.638332
O3	C10	1.384520
O4	C13	1.440889
N6	H21	1.013923
N6	C7	1.467805
C7	H20	1.090378
C7	C9	1.521043
C7	C8	1.520061
C8	H22	1.090172
C8	H23	1.092252
C8	H24	1.089967
C9	H26	1.090973
C9	H25	1.091037
C9	H27	1.091933
C10	C12	1.385826
C10	C14	1.382081
C11	C12	1.388446
C11	C15	1.405607
C11	C17	1.497561
C12	H28	1.083619
C13	C18	1.505961
C13	H30	1.092130
C13	H29	1.091967
C14	C16	1.387738
C14	H31	1.081920
C15	C16	1.391485
C16	H32	1.080766
C17	H33	1.088602
C17	H35	1.092297
C17	H34	1.092266
C18	H36	1.089751
C18	H37	1.089844
C18	H38	1.090001
C19	H40	1.088766
C19	H41	1.088758
C19	H39	1.088720

Solvation input


CPCM Dielectric	-0.04399588Eh
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	-1528.84534084	Eh
Nuclear Repulsion	1841.09844707	Eh
Electronic Energy	-3369.94378791	Eh
One Electron Energy	-5758.13669546	Eh
Two Electron Energy	2388.19290755	Eh
Potential Energy	-3052.54854628	Eh
Kinetic Energy	1523.70320544	Eh
Virial Ratio	2.00337476
Dispersion correction	-0.020128873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.81846	-7.04561	-0.22715
y	-11.02102	9.82284	-1.19818
z	-7.43479	5.05619	-2.37860
μ [Debye]			6.79425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84534084	Eh
Final Single Point Energy	-1528.86546971
CPCM Dielectric	-0.04399588	Eh
Nuclear Repulsion	1841.09844707	Eh
Dispersion correction	-0.020128873	Eh

Report data

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