Fenpyroximate_E_CONF6_water

Title:	Fenpyroximate_E_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346240
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_CONF6_water
O	2.039266	-0.476442	-1.222209
O	0.865781	1.820501	-0.194892
O	-6.098387	-0.300805	-0.747300
O	-5.583846	-0.760790	1.373236
N	4.224227	-0.815086	-0.563137
N	5.113499	-0.467669	0.377148
N	1.154237	1.999857	1.129528
C	3.138257	0.549906	0.780530
C	3.033898	-0.236171	-0.360107
C	4.476851	0.336929	1.197987
C	5.149162	0.931196	2.382230
C	4.591214	-1.765072	-1.586856
C	2.210762	1.390552	1.502550
C	-1.580370	1.764513	-0.339625
C	0.886518	-1.106297	-0.808663
C	-0.302828	2.526240	-0.571220
C	-2.507433	1.659288	-1.372166
C	-1.885066	1.185789	0.891461
C	-4.016128	0.434811	0.045896
C	-3.715154	1.006313	-1.187976
C	-3.086228	0.527049	1.079820
C	0.728880	-1.675202	0.445616
C	-0.126734	-1.165779	-1.754787
C	-0.471433	-2.308390	0.747222
C	-1.314887	-1.804251	-1.437729
C	-1.495275	-2.377797	-0.185356
C	-5.292426	-0.267955	0.305347
H	5.167686	2.020174	2.327820
H	4.633889	0.663723	3.306124
H	6.176278	0.578999	2.457463
H	4.615375	-2.775838	-1.182578
H	3.878440	-1.728195	-2.404178
H	5.574896	-1.511959	-1.973071
H	2.450198	1.576289	2.544018
H	-0.188871	2.732816	-1.635973
H	-0.339856	3.489454	-0.054041
H	-2.283361	2.091188	-2.339817
H	-1.193394	1.254969	1.719658
H	-4.406625	0.947590	-2.017010
H	-3.299298	0.088781	2.045492
H	1.516602	-1.642436	1.186893
H	0.013993	-0.713613	-2.728316
H	-0.597995	-2.750153	1.726806
H	-2.105166	-1.847160	-2.175538
H	-2.427046	-2.868647	0.061182
H	-6.919855	-0.765004	-0.522566

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	1.338000
O1	C15	1.377159
O2	N7	1.367283
O2	C16	1.416099
O3	H46	0.969946
O3	C27	1.326167
O4	C27	1.211693
N5	C9	1.339122
N5	N6	1.340015
N5	C12	1.444006
N6	C10	1.313954
N7	C13	1.275399
C8	C9	1.389194
C8	C13	1.445076
C8	C10	1.418261
C10	C11	1.485795
C11	H28	1.090494
C11	H30	1.088425
C11	H29	1.091159
C12	H31	1.088886
C12	H32	1.085091
C12	H33	1.086673
C13	H34	1.084658
C14	C16	1.505317
C14	C18	1.394035
C14	C17	1.391639
C15	C23	1.387576
C15	C22	1.386261
C16	H36	1.093904
C16	H35	1.090577
C17	H37	1.083095
C17	C20	1.385241
C18	C21	1.382826
C18	H38	1.081252
C19	C21	1.393636
C19	C20	1.392710
C19	C27	1.479909
C20	H39	1.081147
C21	H40	1.081665
C22	H41	1.082160
C22	C24	1.390196
C23	H42	1.082597
C23	C25	1.385597
C24	H43	1.082015
C24	C26	1.386640
C25	H44	1.082009
C25	C26	1.389220
C26	H45	1.081625

Solvation input


CPCM Dielectric	-0.04399641Eh
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	-1238.78539931	Eh
Nuclear Repulsion	2474.52317914	Eh
Electronic Energy	-3713.30857845	Eh
One Electron Energy	-6606.57469830	Eh
Two Electron Energy	2893.26611985	Eh
Potential Energy	-2472.38919810	Eh
Kinetic Energy	1233.60379879	Eh
Virial Ratio	2.00420038
Dispersion correction	-0.027156443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.66087	-9.61316	0.04771
y	-1.50346	1.27923	-0.22423
z	0.40332	-1.78619	-1.38287
μ [Debye]			3.56294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78539931	Eh
Final Single Point Energy	-1238.81255575
CPCM Dielectric	-0.04399641	Eh
Nuclear Repulsion	2474.52317914	Eh
Dispersion correction	-0.027156443	Eh

Report data

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