Fenpropathrin_CONF462_water

Title:	Fenpropathrin_CONF462_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459587
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_CONF462_water
O	0.880522	1.851247	0.433877
O	0.913082	2.973953	-1.503914
O	-1.464823	-2.875626	1.176262
N	-1.291928	2.360248	2.871970
C	3.965968	2.352227	-1.581675
C	3.921736	3.512321	-0.640571
C	2.967803	2.332272	-0.426999
C	3.510106	2.493026	-3.016459
C	5.088146	1.341548	-1.477413
C	4.995707	3.676770	0.412153
C	3.393539	4.855957	-1.084416
C	1.517428	2.445795	-0.602728
C	-0.544417	1.835845	0.423398
C	-1.054202	0.503261	-0.063502
C	-0.955606	2.120794	1.798655
C	-1.078715	-0.596867	0.784795
C	-1.451310	0.374699	-1.388080
C	-1.500794	-1.825122	0.300914
C	-1.859653	-0.864035	-1.861122
C	-1.883482	-1.970673	-1.027515
C	-2.443938	-3.839226	1.136622
C	-2.044803	-5.151119	1.347108
C	-3.785126	-3.523097	0.957922
C	-3.000594	-6.156776	1.380286
C	-4.727662	-4.541094	0.980660
C	-4.343076	-5.858947	1.191020
H	3.244643	1.686285	0.398632
H	2.773925	3.269844	-3.193500
H	4.375860	2.720134	-3.641278
H	3.090901	1.551998	-3.376543
H	4.797957	0.408661	-1.964282
H	5.981429	1.710972	-1.985030
H	5.362022	1.099103	-0.452748
H	5.874194	4.164378	-0.015452
H	4.632497	4.309540	1.223765
H	5.318046	2.736516	0.854629
H	4.217760	5.456486	-1.474309
H	2.629675	4.815904	-1.854724
H	2.974582	5.395923	-0.233245
H	-0.945197	2.638318	-0.201947
H	-0.779777	-0.512469	1.823367
H	-1.442123	1.232731	-2.047132
H	-2.160755	-0.972182	-2.894282
H	-2.197927	-2.931536	-1.413740
H	-0.996573	-5.381260	1.489670
H	-4.100053	-2.498326	0.806241
H	-2.688670	-7.179337	1.547731
H	-5.772134	-4.296420	0.838718
H	-5.084468	-6.646472	1.209394

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	C12	1.354137
O1	C13	1.425061
O2	C12	1.206781
O3	C21	1.374323
O3	C18	1.367877
N4	C15	1.149981
C5	C8	1.512032
C5	C9	1.513812
C5	C7	1.526436
C5	C6	1.494474
C6	C10	1.512840
C6	C11	1.510413
C6	C7	1.532357
C7	C12	1.465386
C7	H27	1.084254
C8	H29	1.091562
C8	H30	1.091296
C8	H28	1.084782
C9	H31	1.091572
C9	H32	1.091835
C9	H33	1.087992
C10	H34	1.091946
C10	H36	1.088010
C10	H35	1.091345
C11	H37	1.091784
C11	H38	1.085572
C11	H39	1.091595
C13	H40	1.093455
C13	C15	1.463422
C13	C14	1.507558
C14	C16	1.389421
C14	C17	1.388787
C16	H41	1.084029
C16	C18	1.385966
C17	C19	1.387435
C17	H42	1.081967
C18	C20	1.390093
C19	H43	1.081563
C19	C20	1.385683
C20	H44	1.082268
C21	C23	1.389481
C21	C22	1.387327
C22	H45	1.082624
C22	C24	1.387798
C23	H46	1.082747
C23	C25	1.387519
C24	C26	1.388086
C24	H47	1.082112
C25	C26	1.388846
C25	H48	1.082097
C26	H49	1.081756

Solvation input


CPCM Dielectric	-0.03119345Eh
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	-1132.68403344	Eh
Nuclear Repulsion	2167.06180619	Eh
Electronic Energy	-3299.74583963	Eh
One Electron Energy	-5843.16989082	Eh
Two Electron Energy	2543.42405118	Eh
Potential Energy	-2260.32847133	Eh
Kinetic Energy	1127.64443789	Eh
Virial Ratio	2.00446914
Dispersion correction	-0.022963783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.25877	-26.42906	0.82970
y	12.07567	-13.02241	-0.94674
z	-13.49915	11.80319	-1.69596
μ [Debye]			5.36856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68403344	Eh
Final Single Point Energy	-1132.70699722
CPCM Dielectric	-0.03119345	Eh
Nuclear Repulsion	2167.06180619	Eh
Dispersion correction	-0.022963783	Eh

Report data

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