Fenpyroximate_E_CONF86_water

Title:	Fenpyroximate_E_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346234
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_CONF86_water
O	2.628413	-0.915283	-1.290533
O	0.505702	0.854297	-1.296380
O	-5.172954	0.442850	2.744369
O	-6.278624	1.803639	1.367340
N	4.118237	-0.753492	0.472910
N	4.512239	0.068997	1.452413
N	0.770214	2.054375	-0.690752
C	2.778880	0.988774	0.329180
C	3.083374	-0.253651	-0.214252
C	3.728866	1.121108	1.376512
C	3.875859	2.268154	2.310629
C	4.749876	-2.037534	0.274757
C	1.823660	2.031038	0.026992
C	-1.906247	0.973559	-0.977122
C	1.588558	-1.810456	-1.158274
C	-0.751505	0.896896	-1.937016
C	-1.902767	0.248152	0.211759
C	-3.017530	1.749471	-1.288872
C	-4.103918	1.069322	0.749497
C	-2.988042	0.295282	1.069163
C	-4.109113	1.794843	-0.439349
C	1.062234	-2.189968	0.066614
C	1.088344	-2.329813	-2.343856
C	0.009906	-3.097284	0.093564
C	0.038445	-3.233572	-2.298383
C	-0.508775	-3.620335	-1.080965
C	-5.291051	1.153411	1.630021
H	2.961993	2.434552	2.882140
H	4.685292	2.088685	3.015381
H	4.094770	3.193330	1.775564
H	4.973033	-2.196603	-0.777475
H	5.680230	-2.045833	0.833086
H	4.114814	-2.846898	0.632936
H	2.014501	2.984403	0.507010
H	-0.807115	-0.033276	-2.507532
H	-0.795790	1.723619	-2.652234
H	-1.050067	-0.364851	0.474741
H	-3.029104	2.328339	-2.204186
H	-2.954973	-0.279167	1.984587
H	-4.961741	2.406189	-0.702296
H	1.441370	-1.784934	0.996046
H	1.512108	-2.021955	-3.291411
H	-0.406938	-3.388040	1.048835
H	-0.355443	-3.633285	-3.223502
H	-1.331969	-4.321372	-1.049879
H	-5.973422	0.536459	3.283947

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	1.342806
O1	C15	1.378450
O2	N7	1.370014
O2	C16	1.411665
O3	C27	1.326882
O3	H46	0.969874
O4	C27	1.211238
N5	C9	1.339020
N5	C12	1.444644
N5	N6	1.338339
N6	C10	1.313915
N7	C13	1.274931
C8	C9	1.389840
C8	C10	1.420173
C8	C13	1.445710
C10	C11	1.486572
C11	H30	1.090948
C11	H28	1.090626
C11	H29	1.088148
C12	H32	1.085062
C12	H33	1.089342
C12	H31	1.087334
C13	H34	1.084317
C14	C16	1.503563
C14	C18	1.390747
C14	C17	1.392719
C15	C22	1.386145
C15	C23	1.387642
C16	H36	1.094061
C16	H35	1.092612
C17	H37	1.082603
C17	C20	1.383902
C18	H38	1.083061
C18	C21	1.383944
C19	C27	1.480432
C19	C21	1.392754
C19	C20	1.395172
C20	H39	1.081243
C21	H40	1.081600
C22	H41	1.082423
C22	C24	1.389728
C23	H42	1.082688
C23	C25	1.386051
C24	H43	1.082054
C24	C26	1.386409
C25	C26	1.389655
C25	H44	1.082018
C26	H45	1.081697

Solvation input


CPCM Dielectric	-0.04423412Eh
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	-1238.78632519	Eh
Nuclear Repulsion	2415.25438389	Eh
Electronic Energy	-3654.04070908	Eh
One Electron Energy	-6487.37515686	Eh
Two Electron Energy	2833.33444778	Eh
Potential Energy	-2472.37741237	Eh
Kinetic Energy	1233.59108718	Eh
Virial Ratio	2.00421147
Dispersion correction	-0.024635769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.15945	-8.13363	1.02582
y	-4.90976	3.15885	-1.75091
z	1.01671	-0.93572	0.08099
μ [Debye]			5.16214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78632519	Eh
Final Single Point Energy	-1238.81096096
CPCM Dielectric	-0.04423412	Eh
Nuclear Repulsion	2415.25438389	Eh
Dispersion correction	-0.024635769	Eh

Report data

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