Fenpropathrin_CONF63_water

Title:	Fenpropathrin_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459632
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_CONF63_water
O	0.309746	2.003541	-0.085939
O	0.329306	1.230513	-2.171078
O	-2.525651	-2.092549	0.762989
N	-1.565036	3.908926	1.827134
C	3.308153	1.529995	0.053136
C	2.766966	0.181096	0.403790
C	2.258841	0.889707	-0.856055
C	2.998840	2.739822	0.907287
C	4.688434	1.653308	-0.558061
C	3.611769	-1.050369	0.155069
C	1.885409	-0.019181	1.614928
C	0.896793	1.371848	-1.111933
C	-1.018528	2.457380	-0.277984
C	-2.027421	1.335184	-0.387787
C	-1.308075	3.268410	0.906919
C	-1.807914	0.139665	0.276763
C	-3.176288	1.521554	-1.144591
C	-2.726917	-0.889246	0.135852
C	-4.107803	0.498414	-1.235700
C	-3.882583	-0.719315	-0.609646
C	-1.323155	-2.733460	0.588111
C	-0.583489	-2.626182	-0.584329
C	-0.888482	-3.544876	1.627138
C	0.601617	-3.337587	-0.703866
C	0.294964	-4.256054	1.488436
C	1.048273	-4.153303	0.326979
H	2.667642	0.477970	-1.772406
H	3.827600	2.899151	1.600107
H	2.918285	3.636895	0.291141
H	2.096134	2.664659	1.504756
H	4.909896	0.882080	-1.292568
H	4.789579	2.616607	-1.061063
H	5.455659	1.608332	0.217280
H	2.981250	-1.940787	0.131322
H	4.162404	-1.018644	-0.782722
H	4.334528	-1.182273	0.963121
H	1.255151	0.824762	1.874050
H	1.236298	-0.885111	1.469051
H	2.512596	-0.231038	2.482706
H	-1.093025	3.113069	-1.152053
H	-0.925478	-0.008430	0.887284
H	-3.339547	2.457424	-1.663711
H	-5.005013	0.638199	-1.823311
H	-4.592594	-1.530608	-0.705125
H	-0.917477	-2.001064	-1.402408
H	-1.474890	-3.621940	2.533874
H	1.176514	-3.251329	-1.616533
H	0.630698	-4.888424	2.299825
H	1.973673	-4.703814	0.224543

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	1.416744
O1	C12	1.340270
O2	C12	1.209878
O3	C21	1.373807
O3	C18	1.371768
N4	C15	1.150254
C5	C8	1.512921
C5	C9	1.514577
C5	C7	1.528938
C5	C6	1.495115
C6	C11	1.511327
C6	C10	1.513955
C6	C7	1.532165
C7	C12	1.467347
C7	H27	1.084594
C8	H28	1.091892
C8	H29	1.091268
C8	H30	1.085125
C9	H32	1.091415
C9	H31	1.087814
C9	H33	1.091701
C10	H34	1.091312
C10	H35	1.087960
C10	H36	1.092121
C11	H37	1.084716
C11	H39	1.091460
C11	H38	1.091998
C13	C15	1.464787
C13	C14	1.513025
C13	H40	1.095205
C14	C16	1.385307
C14	C17	1.388302
C16	C18	1.386752
C16	H41	1.083218
C17	H42	1.082586
C17	C19	1.386664
C18	C20	1.385716
C19	H43	1.081579
C19	C20	1.387635
C20	H44	1.082325
C21	C23	1.388133
C21	C22	1.390406
C22	H45	1.082393
C22	C24	1.387394
C23	C25	1.387644
C23	H46	1.082582
C24	C26	1.388357
C24	H47	1.082085
C25	H48	1.082110
C25	C26	1.388170
C26	H49	1.081629

Solvation input


CPCM Dielectric	-0.03484276Eh
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	-1132.68073885	Eh
Nuclear Repulsion	2365.43007514	Eh
Electronic Energy	-3498.11081399	Eh
One Electron Energy	-6239.43001355	Eh
Two Electron Energy	2741.31919956	Eh
Potential Energy	-2260.34253379	Eh
Kinetic Energy	1127.66179494	Eh
Virial Ratio	2.00445075
Dispersion correction	-0.029554126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.97206	-26.57954	1.39252
y	-3.22775	2.37632	-0.85143
z	1.93800	-2.56694	-0.62894
μ [Debye]			4.44604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68073885	Eh
Final Single Point Energy	-1132.71029297
CPCM Dielectric	-0.03484276	Eh
Nuclear Repulsion	2365.43007514	Eh
Dispersion correction	-0.029554126	Eh

Report data

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