Fenpyroximate_E_CONF64_water

Title:	Fenpyroximate_E_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346238
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_CONF64_water
O	2.565222	-1.134199	1.128702
O	0.558782	0.718987	1.361755
O	-6.291688	1.953061	-0.886094
O	-5.301790	0.841742	-2.546536
N	4.186465	-0.782785	-0.478579
N	4.657896	0.139706	-1.325522
N	0.831456	1.952675	0.832927
C	2.857393	0.955419	-0.226203
C	3.110968	-0.347715	0.187838
C	3.879749	1.189370	-1.184626
C	4.105201	2.428830	-1.973290
C	4.786419	-2.094199	-0.386570
C	1.892992	1.972287	0.126735
C	-1.861125	0.901156	1.124426
C	1.492908	-1.938723	0.808823
C	-0.678938	0.736723	2.038633
C	-2.984078	1.590948	1.568421
C	-1.873745	0.344563	-0.152242
C	-4.110002	1.171714	-0.516328
C	-4.102622	1.724158	0.762788
C	-2.984744	0.480719	-0.964231
C	0.882342	-2.580377	1.876752
C	1.038648	-2.118420	-0.488315
C	-0.209244	-3.400900	1.639339
C	-0.056170	-2.945690	-0.707939
C	-0.687135	-3.585662	0.347769
C	-5.272092	1.295453	-1.423758
H	3.239521	2.670634	-2.591017
H	4.290714	3.287613	-1.326829
H	4.964947	2.312031	-2.630425
H	4.960232	-2.364929	0.652161
H	4.154279	-2.848361	-0.853461
H	5.740300	-2.064845	-0.902952
H	2.089271	2.955237	-0.286827
H	-0.687703	1.510374	2.812520
H	-0.736292	-0.230347	2.544014
H	-2.984096	2.036541	2.555601
H	-1.014790	-0.201360	-0.520581
H	-4.956517	2.269589	1.139686
H	-2.973561	0.042869	-1.953427
H	1.252373	-2.430065	2.882936
H	1.505092	-1.617894	-1.327034
H	-0.689250	-3.896262	2.473031
H	-0.416527	-3.080574	-1.719228
H	-1.542159	-4.222936	0.167869
H	-7.023744	2.006780	-1.520038

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	1.342245
O1	C15	1.378201
O2	N7	1.369670
O2	C16	1.410826
O3	H46	0.969885
O3	C27	1.327067
O4	C27	1.211349
N5	C9	1.337943
N5	C12	1.445066
N5	N6	1.338114
N6	C10	1.314214
N7	C13	1.275128
C8	C9	1.390643
C8	C10	1.420746
C8	C13	1.445218
C10	C11	1.486298
C11	H29	1.090796
C11	H28	1.090623
C11	H30	1.088408
C12	H31	1.087413
C12	H32	1.089196
C12	H33	1.085081
C13	H34	1.084320
C14	C16	1.503456
C14	C17	1.390672
C14	C18	1.392780
C15	C22	1.387438
C15	C23	1.386077
C16	H35	1.094310
C16	H36	1.092668
C17	C20	1.384894
C17	H37	1.083087
C18	H38	1.082363
C18	C21	1.382817
C19	C20	1.393336
C19	C27	1.479592
C19	C21	1.394380
C20	H39	1.081057
C21	H40	1.081825
C22	H41	1.082554
C22	C24	1.386067
C23	H42	1.082380
C23	C25	1.389689
C24	H43	1.082050
C24	C26	1.389485
C25	H44	1.082015
C25	C26	1.386434
C26	H45	1.081457

Solvation input


CPCM Dielectric	-0.04419798Eh
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	-1238.78595538	Eh
Nuclear Repulsion	2418.18386668	Eh
Electronic Energy	-3656.96982207	Eh
One Electron Energy	-6493.48298627	Eh
Two Electron Energy	2836.51316421	Eh
Potential Energy	-2472.38425887	Eh
Kinetic Energy	1233.59830348	Eh
Virial Ratio	2.00420530
Dispersion correction	-0.024800862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53386	-8.38777	0.14609
y	-3.67401	2.94574	-0.72827
z	-0.41982	1.49369	1.07388
μ [Debye]			3.31891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78595538	Eh
Final Single Point Energy	-1238.81075625
CPCM Dielectric	-0.04419798	Eh
Nuclear Repulsion	2418.18386668	Eh
Dispersion correction	-0.024800862	Eh

Report data

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