Fenpropathrin_CONF521_water

Title:	Fenpropathrin_CONF521_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459596
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_CONF521_water
O	1.065518	1.655109	0.043305
O	1.478092	2.861234	-1.785630
O	-2.043620	-3.233096	-0.467791
N	-1.926209	3.099535	-0.596291
C	4.437335	2.669450	-0.502628
C	3.924072	4.058172	-0.291662
C	3.028000	2.879371	0.062679
C	4.616920	2.114898	-1.896075
C	5.446547	2.079372	0.456674
C	4.414429	4.869909	0.888987
C	3.627663	4.960228	-1.468722
C	1.823837	2.506540	-0.684630
C	-0.133571	1.191487	-0.551702
C	-0.658262	0.027952	0.251873
C	-1.124892	2.274129	-0.574975
C	-1.138273	-1.078487	-0.430846
C	-0.689527	0.067956	1.641055
C	-1.637865	-2.162801	0.278030
C	-1.177553	-1.028264	2.334392
C	-1.647857	-2.150499	1.666376
C	-3.040162	-4.063832	-0.014041
C	-4.223866	-3.569359	0.518942
C	-2.846650	-5.427380	-0.175477
C	-5.213601	-4.461702	0.904950
C	-3.851493	-6.307372	0.201984
C	-5.034306	-5.830176	0.749187
H	2.946092	2.666891	1.123154
H	5.604796	2.386683	-2.274191
H	4.564924	1.024735	-1.874298
H	3.885125	2.460131	-2.621564
H	6.457543	2.385765	0.179126
H	5.282865	2.373251	1.491635
H	5.412476	0.989062	0.418979
H	5.389097	5.311886	0.671766
H	3.720717	5.688163	1.091273
H	4.506634	4.290888	1.806023
H	3.386402	4.446881	-2.394073
H	2.802115	5.635711	-1.237600
H	4.506357	5.579194	-1.664051
H	0.031045	0.877600	-1.587055
H	-1.119770	-1.106321	-1.513762
H	-0.334315	0.934493	2.182977
H	-1.190307	-1.016116	3.415867
H	-2.012069	-2.998463	2.231350
H	-4.379982	-2.503826	0.631247
H	-1.920701	-5.795544	-0.598576
H	-6.135619	-4.079329	1.322784
H	-3.701434	-7.371176	0.073406
H	-5.813055	-6.518485	1.048765

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	1.416613
O1	C12	1.352728
O2	C12	1.207290
O3	C21	1.374448
O3	C18	1.366169
N4	C15	1.150590
C5	C6	1.495491
C5	C7	1.532927
C5	C8	1.510455
C5	C9	1.512270
C6	C10	1.514364
C6	C7	1.522522
C6	C11	1.512294
C7	H27	1.084649
C7	C12	1.465429
C8	H29	1.091620
C8	H28	1.092125
C8	H30	1.086758
C9	H33	1.091493
C9	H31	1.092256
C9	H32	1.088256
C10	H34	1.092019
C10	H36	1.088449
C10	H35	1.091648
C11	H37	1.085360
C11	H39	1.092417
C11	H38	1.091432
C13	H40	1.094340
C13	C15	1.468119
C13	C14	1.508260
C14	C16	1.385902
C14	C17	1.390110
C16	C18	1.388465
C16	H41	1.083432
C17	C19	1.385851
C17	H42	1.082008
C18	C20	1.388436
C19	H43	1.081618
C19	C20	1.388108
C20	H44	1.082076
C21	C22	1.389147
C21	C23	1.386640
C22	H45	1.082749
C22	C24	1.387391
C23	H46	1.082561
C23	C25	1.388010
C24	C26	1.388931
C24	H47	1.082087
C25	H48	1.082002
C25	C26	1.387874
C26	H49	1.081650

Solvation input


CPCM Dielectric	-0.03504989Eh
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	-1132.68460945	Eh
Nuclear Repulsion	2141.17963834	Eh
Electronic Energy	-3273.86424779	Eh
One Electron Energy	-5791.30118751	Eh
Two Electron Energy	2517.43693972	Eh
Potential Energy	-2260.33118616	Eh
Kinetic Energy	1127.64657671	Eh
Virial Ratio	2.00446774
Dispersion correction	-0.022565187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.91658	-28.34810	1.56849
y	14.53807	-16.31010	-1.77203
z	1.85273	-0.34824	1.50449
μ [Debye]			7.12779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68460945	Eh
Final Single Point Energy	-1132.70717463
CPCM Dielectric	-0.03504989	Eh
Nuclear Repulsion	2141.17963834	Eh
Dispersion correction	-0.022565187	Eh

Report data

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