Fenpyroximate_E_CONF22_water

Title:	Fenpyroximate_E_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346260
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_CONF22_water
O	1.217253	-0.229014	-0.896865
O	0.860770	1.417864	1.402085
O	-5.598804	-0.790424	-0.720986
O	-4.901282	0.501050	-2.400407
N	3.463105	-0.898912	-0.955007
N	4.686977	-0.428920	-0.678234
N	1.544924	2.562346	1.105706
C	3.134359	1.086206	-0.065759
C	2.508316	-0.030017	-0.589324
C	4.510258	0.769240	-0.164323
C	5.650617	1.621748	0.258365
C	3.286646	-2.205063	-1.544531
C	2.604919	2.339093	0.432982
C	-1.524335	1.282403	1.241138
C	0.481688	-1.201074	-0.251556
C	-0.350091	1.667952	2.095024
C	-2.469962	0.382126	1.714649
C	-1.667140	1.798992	-0.046146
C	-3.674042	0.504070	-0.364705
C	-3.541358	-0.004116	0.924658
C	-2.729995	1.414692	-0.840356
C	0.837798	-1.730924	0.979103
C	-0.673299	-1.608507	-0.902552
C	0.010342	-2.683497	1.561144
C	-1.491508	-2.552989	-0.303416
C	-1.154458	-3.095621	0.930233
C	-4.769636	0.089853	-1.268595
H	5.648557	2.575712	-0.271563
H	5.604070	1.847334	1.324425
H	6.600399	1.128844	0.058936
H	4.219827	-2.491366	-2.019683
H	3.028500	-2.949912	-0.792621
H	2.506930	-2.177251	-2.302314
H	3.187054	3.234294	0.243002
H	-0.404308	2.720904	2.381286
H	-0.342700	1.075323	3.012502
H	-2.363991	-0.034183	2.708791
H	-0.947776	2.508704	-0.434756
H	-4.254262	-0.713069	1.321656
H	-2.822286	1.821620	-1.838387
H	1.734987	-1.409334	1.492503
H	-0.931807	-1.182075	-1.863310
H	0.283111	-3.098834	2.522356
H	-2.398514	-2.863283	-0.805427
H	-1.795033	-3.832425	1.395723
H	-6.290249	-1.036245	-1.354643

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	1.342023
O1	C15	1.379268
O2	N7	1.365923
O2	C16	1.417354
O3	C27	1.327510
O3	H46	0.969559
O4	C27	1.211368
N5	C9	1.341762
N5	C12	1.443851
N5	N6	1.339910
N6	C10	1.315645
N7	C13	1.275143
C8	C9	1.382752
C8	C10	1.415373
C8	C13	1.448715
C10	C11	1.485212
C11	H29	1.090660
C11	H28	1.091272
C11	H30	1.088491
C12	H32	1.089407
C12	H31	1.085618
C12	H33	1.087642
C13	H34	1.084601
C14	C18	1.394402
C14	C17	1.388856
C14	C16	1.502204
C15	C22	1.386390
C15	C23	1.387008
C16	H35	1.092517
C16	H36	1.092259
C17	H37	1.082987
C17	C20	1.386058
C18	H38	1.082679
C18	C21	1.381346
C19	C27	1.479500
C19	C21	1.395242
C19	C20	1.392234
C20	H39	1.080950
C21	H40	1.081746
C22	C24	1.389550
C22	H41	1.082565
C23	C25	1.385812
C23	H42	1.082463
C24	H43	1.082052
C24	C26	1.387319
C25	C26	1.389224
C25	H44	1.082108
C26	H45	1.081618

Solvation input


CPCM Dielectric	-0.04274188Eh
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	-1238.78493619	Eh
Nuclear Repulsion	2499.08795518	Eh
Electronic Energy	-3737.87289138	Eh
One Electron Energy	-6655.53150191	Eh
Two Electron Energy	2917.65861054	Eh
Potential Energy	-2472.38988345	Eh
Kinetic Energy	1233.60494726	Eh
Virial Ratio	2.00419907
Dispersion correction	-0.028092582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.59920	-9.85079	-0.25159
y	-4.59682	3.20965	-1.38717
z	4.38436	-3.28543	1.09893
μ [Debye]			4.54348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78493619	Eh
Final Single Point Energy	-1238.81302877
CPCM Dielectric	-0.04274188	Eh
Nuclear Repulsion	2499.08795518	Eh
Dispersion correction	-0.028092582	Eh

Report data

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