Fenpropathrin_CONF163_water

Title:	Fenpropathrin_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459517
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_CONF163_water
O	0.051137	2.633871	0.258634
O	0.806864	0.632893	0.887143
O	-2.827029	-2.210090	-0.617234
N	-1.340027	1.591787	3.217891
C	3.636815	1.688313	0.064683
C	3.066337	1.231364	-1.237851
C	2.234321	2.143949	-0.329789
C	3.857018	0.719362	1.203749
C	4.683461	2.781273	0.086605
C	3.533377	1.859906	-2.532390
C	2.668988	-0.211226	-1.451844
C	1.012686	1.684986	0.332449
C	-1.257119	2.295052	0.700755
C	-1.930606	1.319741	-0.236996
C	-1.263978	1.869531	2.104127
C	-2.090708	-0.022450	0.074273
C	-2.351481	1.808871	-1.469689
C	-2.638562	-0.878759	-0.871929
C	-2.920471	0.946630	-2.392762
C	-3.056809	-0.402958	-2.105210
C	-1.885442	-2.906209	0.102677
C	-0.521260	-2.726846	-0.095822
C	-2.355172	-3.846850	1.007424
C	0.372308	-3.498327	0.633116
C	-1.448913	-4.620328	1.719084
C	-0.083437	-4.445902	1.540913
H	2.171507	3.170888	-0.671727
H	3.190802	-0.136972	1.216046
H	4.877720	0.335546	1.150246
H	3.754379	1.231341	2.162175
H	5.669866	2.367549	-0.133494
H	4.492013	3.583479	-0.623032
H	4.731306	3.233108	1.079162
H	4.457598	1.387397	-2.871523
H	2.784292	1.713855	-3.312679
H	3.714567	2.930055	-2.455492
H	1.851535	-0.274553	-2.172620
H	3.515229	-0.757231	-1.873548
H	2.359130	-0.741234	-0.556348
H	-1.800084	3.242630	0.674808
H	-1.789586	-0.406397	1.040781
H	-2.236616	2.858966	-1.706617
H	-3.253334	1.324264	-3.349991
H	-3.488239	-1.082196	-2.829150
H	-0.151498	-2.000899	-0.809466
H	-3.420874	-3.975234	1.148706
H	1.434801	-3.357505	0.482325
H	-1.816911	-5.356820	2.421314
H	0.620538	-5.045646	2.102071

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	1.421901
O1	C12	1.352926
O2	C12	1.207041
O3	C21	1.374569
O3	C18	1.368514
N4	C15	1.150389
C5	C7	1.526500
C5	C9	1.513443
C5	C6	1.493600
C5	C8	1.511564
C6	C11	1.511537
C6	C7	1.532853
C6	C10	1.512952
C7	C12	1.463420
C7	H27	1.084191
C8	H30	1.091438
C8	H29	1.091792
C8	H28	1.085036
C9	H33	1.091610
C9	H31	1.092065
C9	H32	1.088013
C10	H34	1.091998
C10	H36	1.088100
C10	H35	1.091472
C11	H38	1.091824
C11	H39	1.085741
C11	H37	1.091677
C13	C15	1.466482
C13	H40	1.092423
C13	C14	1.511355
C14	C16	1.387082
C14	C17	1.391372
C16	C18	1.388779
C16	H41	1.082695
C17	H42	1.082603
C17	C19	1.385378
C18	C20	1.386470
C19	C20	1.386601
C19	H43	1.081523
C20	H44	1.082398
C21	C23	1.387090
C21	C22	1.390167
C22	C24	1.387443
C22	H45	1.083056
C23	H46	1.082665
C23	C25	1.387816
C24	H47	1.082340
C24	C26	1.389135
C25	C26	1.388054
C25	H48	1.082114
C26	H49	1.081745

Solvation input


CPCM Dielectric	-0.03616663Eh
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	-1132.68301867	Eh
Nuclear Repulsion	2318.62901513	Eh
Electronic Energy	-3451.31203381	Eh
One Electron Energy	-6147.16856483	Eh
Two Electron Energy	2695.85653102	Eh
Potential Energy	-2260.33793559	Eh
Kinetic Energy	1127.65491691	Eh
Virial Ratio	2.00445890
Dispersion correction	-0.026318764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.87191	-28.79448	1.07743
y	3.70221	-2.48882	1.21339
z	-9.60240	7.11474	-2.48767
μ [Debye]			7.54946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68301867	Eh
Final Single Point Energy	-1132.70933744
CPCM Dielectric	-0.03616663	Eh
Nuclear Repulsion	2318.62901513	Eh
Dispersion correction	-0.026318764	Eh

Report data

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