Fenamiphos_CONF255_gas

Title:	Fenamiphos_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383718
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_CONF255_gas
S	-4.824328	-0.777011	0.577498
P	2.073072	0.546477	0.374484
O	0.679071	1.325887	0.051468
O	3.085225	1.642586	-0.198438
O	2.273435	0.142499	1.777853
N	2.081217	-0.691373	-0.704694
C	2.739235	-1.970367	-0.449913
C	4.168612	-1.985076	-0.977817
C	1.899452	-3.095910	-1.036628
C	-0.565307	0.780189	0.202028
C	-2.885846	0.902210	-0.482151
C	-1.574658	1.352009	-0.561492
C	3.442626	2.782285	0.595932
C	-0.850740	-0.264738	1.069093
C	-3.172151	-0.166452	0.376927
C	-2.155166	-0.727003	1.139024
C	-3.951393	1.559448	-1.306820
C	4.676318	2.506752	1.425596
C	-4.951377	-1.888742	-0.848592
H	2.766291	-2.091705	0.633938
H	1.919788	-0.475591	-1.677528
H	4.190541	-1.840709	-2.060386
H	4.761313	-1.192070	-0.521723
H	4.656672	-2.936373	-0.762323
H	0.886831	-3.074017	-0.635258
H	2.339204	-4.066510	-0.806108
H	1.834550	-3.017661	-2.124738
H	-1.326216	2.173965	-1.221735
H	3.620928	3.590926	-0.113199
H	2.610399	3.090585	1.234478
H	-0.088919	-0.698603	1.701382
H	-2.393502	-1.538223	1.814373
H	-4.801913	1.853795	-0.693162
H	-3.567472	2.445643	-1.809812
H	-4.335941	0.887606	-2.075931
H	4.966718	3.408733	1.965077
H	4.489885	1.720667	2.155038
H	5.514638	2.209137	0.796173
H	-5.932532	-2.358927	-0.802482
H	-4.189670	-2.664439	-0.808075
H	-4.871784	-1.351142	-1.791658

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	1.772766
S1	C19	1.812683
P2	O5	1.474038
P2	O4	1.598170
P2	N6	1.642244
P2	O3	1.629435
O3	C10	1.367089
O4	C13	1.434459
N6	C7	1.460728
N6	H21	1.009469
C7	H20	1.090957
C7	C8	1.523817
C7	C9	1.521945
C8	H24	1.090691
C8	H22	1.092373
C8	H23	1.090034
C9	H27	1.092849
C9	H26	1.090223
C9	H25	1.089485
C10	C12	1.388787
C10	C14	1.387496
C11	C15	1.400723
C11	C12	1.388462
C11	C17	1.499143
C12	H28	1.083169
C13	H29	1.090210
C13	C18	1.512037
C13	H30	1.093340
C14	H31	1.080925
C14	C16	1.385679
C15	C16	1.388981
C16	H32	1.082117
C17	H33	1.089312
C17	H34	1.088916
C17	H35	1.091229
C18	H38	1.089738
C18	H36	1.090386
C18	H37	1.088473
C19	H41	1.088449
C19	H39	1.088974
C19	H40	1.087909

Total SCF energy

	Value	Units
Total Energy	-1528.82949423	Eh
Nuclear Repulsion	1810.16449208	Eh
Electronic Energy	-3338.99398631	Eh
One Electron Energy	-5695.77672750	Eh
Two Electron Energy	2356.78274119	Eh
Potential Energy	-3052.58586985	Eh
Kinetic Energy	1523.75637563	Eh
Virial Ratio	2.00332935
Dispersion correction	-0.018743596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.96344	-9.45974	0.50370
y	-7.51640	7.38914	-0.12726
z	-9.31551	7.84424	-1.47127
μ [Debye]			3.96598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82949423	Eh
Final Single Point Energy	-1528.84823782
Nuclear Repulsion	1810.16449208	Eh
Dispersion correction	-0.018743596	Eh

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