Fenpyroximate_E_CONF26_water

Title:	Fenpyroximate_E_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346259
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_CONF26_water
O	1.159169	-0.280890	-0.896654
O	0.889447	1.406675	1.377171
O	-5.671123	-0.748050	-0.611902
O	-4.943764	0.473260	-2.330633
N	3.420296	-0.855042	-1.101256
N	4.639499	-0.328650	-0.922602
N	1.491449	2.572957	0.999074
C	3.070161	1.136479	-0.234022
C	2.458040	-0.017205	-0.688454
C	4.447955	0.873402	-0.422307
C	5.579884	1.779812	-0.100928
C	3.254607	-2.183693	-1.642085
C	2.517876	2.378673	0.267577
C	-1.504231	1.239725	1.255014
C	0.513995	-1.247935	-0.154073
C	-0.314698	1.618419	2.091912
C	-2.462771	0.367280	1.755120
C	-1.652844	1.734361	-0.040098
C	-3.693193	0.479801	-0.310050
C	-3.553394	-0.008704	0.986246
C	-2.733769	1.358445	-0.813922
C	-0.673321	-1.724302	-0.689477
C	0.988934	-1.709420	1.063824
C	-1.406570	-2.663218	0.019096
C	0.245242	-2.656449	1.756607
C	-0.952575	-3.134051	1.244683
C	-4.815207	0.084351	-1.190413
H	5.499183	2.722227	-0.645164
H	5.604147	2.024735	0.961583
H	6.531508	1.320982	-0.362875
H	3.088498	-2.916400	-0.853156
H	2.416917	-2.208992	-2.335155
H	4.158372	-2.445680	-2.183540
H	3.042676	3.293612	0.014505
H	-0.379816	2.660784	2.413849
H	-0.278428	0.998152	2.989900
H	-2.352976	-0.036503	2.754121
H	-0.926448	2.422404	-0.453389
H	-4.275611	-0.694779	1.406556
H	-2.828185	1.751025	-1.817507
H	-1.025547	-1.352756	-1.643306
H	1.913433	-1.337422	1.486651
H	-2.339601	-3.025541	-0.392025
H	0.610866	-3.015921	2.709482
H	-1.527348	-3.866425	1.795390
H	-6.382179	-0.977660	-1.229712

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	1.341620
O1	C15	1.379439
O2	N7	1.365861
O2	C16	1.416212
O3	C27	1.326710
O3	H46	0.969541
O4	C27	1.211560
N5	C9	1.341012
N5	N6	1.339948
N5	C12	1.444044
N6	C10	1.316022
N7	C13	1.275299
C8	C9	1.382819
C8	C10	1.415266
C8	C13	1.449023
C10	C11	1.485304
C11	H28	1.091261
C11	H30	1.088453
C11	H29	1.090645
C12	H32	1.087525
C12	H33	1.085634
C12	H31	1.089431
C13	H34	1.084700
C14	C18	1.394298
C14	C17	1.389268
C14	C16	1.502929
C15	C23	1.386293
C15	C22	1.386832
C16	H35	1.092890
C16	H36	1.091984
C17	H37	1.083097
C17	C20	1.386358
C18	H38	1.082527
C18	C21	1.381490
C19	C27	1.479978
C19	C21	1.395133
C19	C20	1.392323
C20	H39	1.081183
C21	H40	1.081765
C22	C24	1.386107
C22	H41	1.082543
C23	C25	1.389205
C23	H42	1.082526
C24	C26	1.389194
C24	H43	1.082056
C25	H44	1.082068
C25	C26	1.387420
C26	H45	1.081672

Solvation input


CPCM Dielectric	-0.04255109Eh
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	-1238.78513783	Eh
Nuclear Repulsion	2497.62036619	Eh
Electronic Energy	-3736.40550402	Eh
One Electron Energy	-6652.56335618	Eh
Two Electron Energy	2916.15785216	Eh
Potential Energy	-2472.39053608	Eh
Kinetic Energy	1233.60539825	Eh
Virial Ratio	2.00419886
Dispersion correction	-0.027989185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.86587	-10.08226	-0.21640
y	-4.41337	3.04284	-1.37053
z	4.24928	-3.07904	1.17025
μ [Debye]			4.61367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78513783	Eh
Final Single Point Energy	-1238.81312701
CPCM Dielectric	-0.04255109	Eh
Nuclear Repulsion	2497.62036619	Eh
Dispersion correction	-0.027989185	Eh

Report data

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