Fenpropathrin_CONF195_water

Title:	Fenpropathrin_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412836
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF195_water
O	0.097671	1.297171	-1.581170
O	0.386909	2.517146	0.260820
O	-2.539752	-2.405530	0.888733
N	-1.670357	4.201621	-1.809218
C	3.443289	1.869250	-0.103987
C	2.929454	0.694442	0.661746
C	2.185096	1.156309	-0.594878
C	3.376676	3.267069	0.465999
C	4.656338	1.709647	-0.994130
C	3.628253	-0.642451	0.546930
C	2.307371	0.858006	2.028846
C	0.845672	1.743520	-0.543872
C	-1.283013	1.625457	-1.575532
C	-2.021922	0.984250	-0.420384
C	-1.483064	3.075715	-1.668796
C	-1.928071	-0.400181	-0.316028
C	-2.763898	1.709355	0.499366
C	-2.561247	-1.048629	0.733509
C	-3.415147	1.041319	1.528084
C	-3.310578	-0.331861	1.659004
C	-1.482618	-3.149312	0.419760
C	-0.163666	-2.803223	0.687134
C	-1.787880	-4.308367	-0.276823
C	0.852632	-3.634978	0.240067
C	-0.760350	-5.135881	-0.707940
C	0.562106	-4.800743	-0.456563
H	2.334907	0.522049	-1.461163
H	2.571853	3.437843	1.173738
H	4.313451	3.485137	0.982936
H	3.272368	3.999351	-0.336602
H	4.679438	2.505191	-1.740878
H	5.573015	1.784168	-0.406051
H	4.679484	0.763105	-1.529979
H	3.934865	-0.888268	-0.467498
H	4.516947	-0.663416	1.181071
H	2.966310	-1.440975	0.886865
H	3.074895	0.706587	2.790270
H	1.854971	1.826841	2.215778
H	1.539026	0.098324	2.187513
H	-1.660535	1.209836	-2.513526
H	-1.366168	-0.961803	-1.052140
H	-2.842235	2.786199	0.430347
H	-3.996558	1.601993	2.247407
H	-3.807499	-0.849892	2.469027
H	0.074785	-1.901288	1.238032
H	-2.821412	-4.564058	-0.471654
H	1.881195	-3.370456	0.445461
H	-0.999192	-6.042979	-1.246958
H	1.362185	-5.444176	-0.796856

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	C13	1.419187
O1	C12	1.354518
O2	C12	1.206851
O3	C21	1.375020
O3	C18	1.365920
N4	C15	1.149983
C5	C8	1.511033
C5	C9	1.513048
C5	C7	1.527190
C5	C6	1.493502
C6	C11	1.510862
C6	C10	1.512873
C6	C7	1.531827
C7	C12	1.463378
C7	H27	1.084057
C8	H30	1.091460
C8	H29	1.091936
C8	H28	1.085264
C9	H31	1.091355
C9	H32	1.091644
C9	H33	1.087939
C10	H36	1.091497
C10	H35	1.091948
C10	H34	1.087888
C11	H38	1.085473
C11	H39	1.092083
C11	H37	1.091690
C13	C14	1.513770
C13	C15	1.466958
C13	H40	1.093205
C14	C17	1.386451
C14	C16	1.391527
C16	H41	1.083058
C16	C18	1.386696
C17	H42	1.081893
C17	C19	1.388761
C18	C20	1.389890
C19	C20	1.383365
C19	H43	1.081582
C20	H44	1.082323
C21	C22	1.389569
C21	C23	1.386298
C22	H45	1.083436
C22	C24	1.387280
C23	H46	1.082370
C23	C25	1.387969
C24	C26	1.388779
C24	H47	1.081712
C25	C26	1.387227
C25	H48	1.081856
C26	H49	1.081634

Solvation input


CPCM Dielectric	-0.03666883Eh
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	-1132.68322800	Eh
Nuclear Repulsion	2314.74900199	Eh
Electronic Energy	-3447.43222999	Eh
One Electron Energy	-6138.41223847	Eh
Two Electron Energy	2690.98000848	Eh
Potential Energy	-2260.34566572	Eh
Kinetic Energy	1127.66243772	Eh
Virial Ratio	2.00445239
Dispersion correction	-0.026473037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.35520	-27.88483	1.47036
y	-1.37238	-1.20643	-2.57882
z	6.08477	-6.32425	-0.23948
μ [Debye]			7.56996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.683228	Eh
Final Single Point Energy	-1132.70970104
CPCM Dielectric	-0.03666883	Eh
Nuclear Repulsion	2314.74900199	Eh
Dispersion correction	-0.026473037	Eh

Report data

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