Fenpyroximate_E_CONF32_water

Title:	Fenpyroximate_E_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346257
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF32_water
O	1.137616	-0.337318	-0.865359
O	0.888616	1.376115	1.397714
O	-5.705275	-0.658197	-0.664193
O	-4.918757	0.528662	-2.380173
N	3.405398	-0.847335	-1.142838
N	4.614738	-0.285717	-1.010528
N	1.455139	2.551988	0.992749
C	3.029260	1.139891	-0.275931
C	2.434338	-0.034011	-0.701937
C	4.406800	0.914065	-0.511309
C	5.522427	1.854476	-0.234010
C	3.257902	-2.184048	-1.669631
C	2.464233	2.372763	0.233931
C	-1.508180	1.220292	1.248858
C	0.539273	-1.299375	-0.079202
C	-0.322562	1.570716	2.103473
C	-1.622299	1.707095	-0.052524
C	-2.500315	0.381612	1.741715
C	-3.692816	0.507951	-0.344559
C	-2.700872	1.354006	-0.840397
C	-3.587702	0.028173	0.958379
C	-0.668451	-1.792194	-0.550187
C	1.076477	-1.739653	1.120643
C	-1.359424	-2.725310	0.206735
C	0.374345	-2.681267	1.862282
C	-0.843399	-3.174060	1.415893
C	-4.816763	0.144037	-1.236053
H	5.573243	2.110068	0.825041
H	6.477485	1.419530	-0.523296
H	5.396249	2.788657	-0.783888
H	2.405336	-2.234416	-2.343046
H	4.155489	-2.429074	-2.228892
H	3.127276	-2.913550	-0.871172
H	2.964777	3.296171	-0.036818
H	-0.388001	2.603082	2.457011
H	-0.292944	0.923205	2.981940
H	-0.870582	2.369487	-0.461626
H	-2.417708	-0.015928	2.745653
H	-2.767317	1.738977	-1.848963
H	-4.335223	-0.634004	1.372188
H	-1.068666	-1.437910	-1.491555
H	2.016518	-1.354175	1.494142
H	-2.306828	-3.103026	-0.154417
H	0.787842	-3.022897	2.802076
H	-1.384884	-3.902163	2.004430
H	-6.415933	-0.866478	-1.290373

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.341712
O1	C15	1.378989
O2	N7	1.366610
O2	C16	1.415245
O3	C27	1.326671
O3	H46	0.969803
O4	C27	1.211342
N5	C9	1.341211
N5	N6	1.339934
N5	C12	1.444323
N6	C10	1.316030
N7	C13	1.275224
C8	C9	1.383278
C8	C10	1.415633
C8	C13	1.448858
C10	C11	1.485224
C11	H30	1.091321
C11	H29	1.088577
C11	H28	1.090641
C12	H33	1.089391
C12	H31	1.087609
C12	H32	1.085575
C13	H34	1.084680
C14	C17	1.394129
C14	C18	1.389469
C14	C16	1.502948
C15	C23	1.386384
C15	C22	1.386829
C16	H35	1.093184
C16	H36	1.091720
C17	H37	1.082223
C17	C20	1.381570
C18	H38	1.082937
C18	C21	1.385982
C19	C27	1.480018
C19	C20	1.394854
C19	C21	1.392438
C20	H39	1.081584
C21	H40	1.080974
C22	C24	1.386030
C22	H41	1.082526
C23	C25	1.389120
C23	H42	1.082484
C24	C26	1.389144
C24	H43	1.081977
C25	H44	1.082083
C25	C26	1.387447
C26	H45	1.081534

Solvation input


CPCM Dielectric	-0.04249484Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1238.78504842	Eh
Nuclear Repulsion	2494.39707792	Eh
Electronic Energy	-3733.18212634	Eh
One Electron Energy	-6646.09332993	Eh
Two Electron Energy	2912.91120359	Eh
Potential Energy	-2472.39250112	Eh
Kinetic Energy	1233.60745270	Eh
Virial Ratio	2.00419712
Dispersion correction	-0.027790497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.93769	-10.14175	-0.20406
y	-4.37811	3.00890	-1.36921
z	4.26648	-3.07743	1.18905
μ [Debye]			4.63851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78504842	Eh
Final Single Point Energy	-1238.81283892
CPCM Dielectric	-0.04249484	Eh
Nuclear Repulsion	2494.39707792	Eh
Dispersion correction	-0.027790497	Eh

Report data

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