Fenpropathrin_CONF528_gas

Title:	Fenpropathrin_CONF528_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459427
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF528_gas
O	0.537469	1.935678	0.271643
O	1.088849	3.050244	-1.592689
O	-2.016593	-2.308613	1.434926
N	-1.817207	3.358194	2.157834
C	3.940731	1.828165	-1.202556
C	3.965760	2.996471	-0.267404
C	2.786945	2.025789	-0.227357
C	3.757552	2.033816	-2.689426
C	4.821647	0.626219	-0.932985
C	4.871376	2.981036	0.945402
C	3.782130	4.403248	-0.789365
C	1.425556	2.411262	-0.633534
C	-0.841950	2.170120	0.042671
C	-1.557852	0.868489	-0.217363
C	-1.374788	2.834433	1.236024
C	-1.459793	-0.165860	0.702920
C	-2.300342	0.706484	-1.376889
C	-2.120225	-1.361525	0.467145
C	-2.962233	-0.491595	-1.600177
C	-2.882777	-1.527710	-0.685691
C	-2.168822	-3.632555	1.132109
C	-3.025151	-4.378658	1.926677
C	-1.449051	-4.234977	0.107769
C	-3.158238	-5.739684	1.696196
C	-1.600389	-5.593597	-0.119286
C	-2.453212	-6.351403	0.670929
H	2.791380	1.354683	0.624408
H	4.731638	2.206832	-3.151019
H	3.336776	1.135455	-3.144067
H	3.109223	2.860834	-2.955525
H	4.422826	-0.252709	-1.441864
H	5.830144	0.797689	-1.314382
H	4.906816	0.374384	0.122104
H	4.935447	2.008273	1.428315
H	5.884239	3.281957	0.670546
H	4.509918	3.687891	1.693745
H	4.752010	4.814069	-1.076199
H	3.121433	4.483096	-1.646173
H	3.376203	5.044978	-0.005484
H	-0.980704	2.845967	-0.806326
H	-0.882946	-0.051183	1.612409
H	-2.365351	1.508779	-2.100442
H	-3.553400	-0.620903	-2.496662
H	-3.414981	-2.451936	-0.867404
H	-3.573911	-3.892564	2.722507
H	-0.772470	-3.650698	-0.502890
H	-3.823548	-6.321731	2.319930
H	-1.039745	-6.063274	-0.916621
H	-2.563234	-7.412061	0.490819

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	1.417811
O1	C12	1.354335
O2	C12	1.200686
O3	C21	1.366636
O3	C18	1.358056
N4	C15	1.148823
C5	C8	1.512160
C5	C9	1.514383
C5	C7	1.523578
C5	C6	1.496688
C6	C10	1.513696
C6	C11	1.511683
C6	C7	1.527558
C7	H27	1.084392
C7	C12	1.472056
C8	H28	1.091717
C8	H29	1.091239
C8	H30	1.084019
C9	H31	1.091114
C9	H32	1.091756
C9	H33	1.088066
C10	H36	1.091015
C10	H35	1.091783
C10	H34	1.087924
C11	H38	1.084904
C11	H37	1.091657
C11	H39	1.091359
C13	C14	1.508104
C13	C15	1.466056
C13	H40	1.093992
C14	C16	1.387953
C14	C17	1.386376
C16	H41	1.083085
C16	C18	1.386137
C17	H42	1.082327
C17	C19	1.386849
C18	C20	1.392169
C19	C20	1.384244
C19	H43	1.081612
C20	H44	1.081875
C21	C22	1.386112
C21	C23	1.389336
C22	C24	1.386804
C22	H45	1.082021
C23	C25	1.385751
C23	H46	1.082612
C24	H47	1.081878
C24	C26	1.386519
C25	H48	1.081971
C25	C26	1.387810
C26	H49	1.081453

Total SCF energy

	Value	Units
Total Energy	-1132.67492741	Eh
Nuclear Repulsion	2174.33630024	Eh
Electronic Energy	-3307.01122765	Eh
One Electron Energy	-5857.15550605	Eh
Two Electron Energy	2550.14427840	Eh
Potential Energy	-2260.40204773	Eh
Kinetic Energy	1127.72712032	Eh
Virial Ratio	2.00438742
Dispersion correction	-0.022659302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.61976	-29.76868	0.85108
y	5.12082	-6.61034	-1.48952
z	-10.02744	8.99044	-1.03700
μ [Debye]			5.09526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67492741	Eh
Final Single Point Energy	-1132.69758671
Nuclear Repulsion	2174.33630024	Eh
Dispersion correction	-0.022659302	Eh

Report data

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