Fenpropathrin_CONF101_water

Title:	Fenpropathrin_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459487
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_CONF101_water
O	0.640995	1.528693	0.711154
O	0.718396	2.642633	-1.223107
O	-2.177885	-2.627325	-0.759890
N	-1.387164	1.381125	3.301161
C	3.561707	1.370736	-1.567926
C	3.847856	2.542990	-0.688815
C	2.698332	1.598737	-0.328209
C	3.008430	1.562317	-2.961922
C	4.452884	0.148473	-1.509855
C	5.028849	2.511213	0.256313
C	3.568076	3.952241	-1.156302
C	1.289992	1.996342	-0.378696
C	-0.750132	1.810017	0.801509
C	-1.580786	0.926482	-0.097718
C	-1.091604	1.568747	2.205550
C	-1.480666	-0.454698	0.023876
C	-2.424357	1.495980	-1.040377
C	-2.251518	-1.261909	-0.799113
C	-3.179295	0.673627	-1.864665
C	-3.101288	-0.704178	-1.746316
C	-2.023109	-3.276879	0.441423
C	-1.163851	-4.365417	0.463593
C	-2.739439	-2.911025	1.574890
C	-1.022335	-5.097696	1.634069
C	-2.578224	-3.645172	2.741012
C	-1.722159	-4.738339	2.778058
H	2.919647	0.933306	0.498562
H	2.361683	0.727239	-3.237133
H	2.446208	2.478336	-3.112640
H	3.839045	1.574628	-3.670834
H	5.359317	0.309773	-2.097295
H	4.752700	-0.123529	-0.499696
H	3.934187	-0.712518	-1.935971
H	4.877144	3.220873	1.071566
H	5.198230	1.534645	0.705106
H	5.942550	2.801190	-0.266589
H	2.726799	4.051931	-1.834932
H	3.376484	4.600833	-0.299393
H	4.449024	4.344124	-1.668881
H	-0.957990	2.864258	0.592506
H	-0.811719	-0.894609	0.754846
H	-2.493874	2.572288	-1.129929
H	-3.838521	1.108235	-2.603847
H	-3.693508	-1.346680	-2.385066
H	-0.616481	-4.641191	-0.429064
H	-3.420478	-2.069238	1.556341
H	-0.354821	-5.949357	1.649510
H	-3.134465	-3.360171	3.624656
H	-1.604701	-5.307305	3.690460

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	1.351912
O1	C13	1.422161
O2	C12	1.207246
O3	C21	1.374419
O3	C18	1.367962
N4	C15	1.150183
C5	C7	1.527841
C5	C9	1.513769
C5	C8	1.511967
C5	C6	1.492949
C6	C7	1.530704
C6	C10	1.512951
C6	C11	1.510897
C7	C12	1.464261
C7	H27	1.084126
C8	H30	1.092076
C8	H28	1.091503
C8	H29	1.085311
C9	H32	1.088254
C9	H31	1.092119
C9	H33	1.091754
C10	H34	1.091453
C10	H36	1.091954
C10	H35	1.088021
C11	H37	1.085460
C11	H39	1.091961
C11	H38	1.091637
C13	C14	1.509712
C13	C15	1.464973
C13	H40	1.094674
C14	C16	1.390132
C14	C17	1.387280
C16	H41	1.084126
C16	C18	1.386764
C17	H42	1.082262
C17	C19	1.387677
C18	C20	1.389376
C19	C20	1.385077
C19	H43	1.081597
C20	H44	1.082375
C21	C23	1.389865
C21	C22	1.386986
C22	H45	1.082821
C22	C24	1.387903
C23	C25	1.387373
C23	H46	1.082942
C24	C26	1.388381
C24	H47	1.082192
C25	C26	1.388969
C25	H48	1.082338
C26	H49	1.081664

Solvation input


CPCM Dielectric	-0.03305897Eh
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	-1132.68447281	Eh
Nuclear Repulsion	2235.86608251	Eh
Electronic Energy	-3368.55055532	Eh
One Electron Energy	-5981.07052126	Eh
Two Electron Energy	2612.51996594	Eh
Potential Energy	-2260.32807261	Eh
Kinetic Energy	1127.64359981	Eh
Virial Ratio	2.00447027
Dispersion correction	-0.023835624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.10914	-27.93657	1.17256
y	8.13316	-8.20249	-0.06933
z	-10.35439	9.40877	-0.94563
μ [Debye]			3.83291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68447281	Eh
Final Single Point Energy	-1132.70830843
CPCM Dielectric	-0.03305897	Eh
Nuclear Repulsion	2235.86608251	Eh
Dispersion correction	-0.023835624	Eh

Report data

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