Fenpropathrin_CONF96_water

Title:	Fenpropathrin_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459685
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_CONF96_water
O	0.123430	2.763565	0.430747
O	0.674520	2.167395	-1.650608
O	-1.512008	-1.884635	1.203593
N	-2.460682	4.027022	2.017501
C	2.880872	0.616983	0.114683
C	3.595814	1.743311	-0.566234
C	2.287445	2.033609	0.142629
C	2.216839	-0.469373	-0.699980
C	3.370250	0.077938	1.439596
C	4.816716	2.355343	0.087333
C	3.722888	1.777320	-2.072437
C	1.001428	2.316525	-0.499423
C	-1.236977	2.826808	0.043634
C	-1.843131	1.454689	-0.160770
C	-1.910079	3.508006	1.151058
C	-1.398483	0.381301	0.600425
C	-2.841210	1.280263	-1.107126
C	-1.956919	-0.870066	0.398253
C	-3.402794	0.023111	-1.284239
C	-2.966372	-1.059866	-0.537910
C	-1.189592	-3.103918	0.663104
C	-0.649894	-3.242639	-0.610024
C	-1.373782	-4.211870	1.479715
C	-0.306105	-4.509498	-1.062494
C	-1.014628	-5.468924	1.016948
C	-0.485928	-5.625972	-0.257658
H	2.389542	2.527008	1.103161
H	1.429397	-0.949761	-0.116047
H	1.773008	-0.136097	-1.633546
H	2.951332	-1.238779	-0.946279
H	3.743418	0.848085	2.111247
H	2.558068	-0.437018	1.956225
H	4.171347	-0.647879	1.284660
H	4.733141	2.438848	1.169206
H	5.708009	1.765231	-0.134601
H	4.983351	3.361715	-0.301386
H	3.812259	2.806629	-2.424113
H	4.638569	1.257327	-2.361829
H	2.904397	1.314188	-2.613871
H	-1.378107	3.438663	-0.853490
H	-0.621291	0.497989	1.345871
H	-3.177781	2.117677	-1.704931
H	-4.186184	-0.117359	-2.016603
H	-3.408409	-2.037008	-0.685490
H	-0.490689	-2.382111	-1.247531
H	-1.789157	-4.087235	2.471848
H	0.110329	-4.618307	-2.055360
H	-1.157358	-6.329477	1.657372
H	-0.214466	-6.608710	-0.619032

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	1.354969
O1	C13	1.415826
O2	C12	1.205958
O3	C18	1.369624
O3	C21	1.372127
N4	C15	1.150332
C5	C6	1.497800
C5	C9	1.511772
C5	C8	1.511551
C5	C7	1.536153
C6	C11	1.511936
C6	C10	1.514046
C6	C7	1.516110
C7	H27	1.084660
C7	C12	1.464961
C8	H28	1.091703
C8	H29	1.086096
C8	H30	1.091846
C9	H31	1.087886
C9	H33	1.092049
C9	H32	1.091661
C10	H35	1.091737
C10	H34	1.088305
C10	H36	1.091629
C11	H37	1.091394
C11	H39	1.085159
C11	H38	1.092068
C13	C14	1.513907
C13	C15	1.464065
C13	H40	1.095041
C14	C16	1.388989
C14	C17	1.386426
C16	C18	1.385151
C16	H41	1.083205
C17	H42	1.082549
C17	C19	1.388228
C18	C20	1.389756
C19	H43	1.081568
C19	C20	1.385753
C20	H44	1.082582
C21	C23	1.388646
C21	C22	1.389738
C22	H45	1.082714
C22	C24	1.388471
C23	C25	1.386842
C23	H46	1.082773
C24	C26	1.388024
C24	H47	1.082146
C25	H48	1.082158
C25	C26	1.388815
C26	H49	1.081692

Solvation input


CPCM Dielectric	-0.03395992Eh
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	-1132.68299741	Eh
Nuclear Repulsion	2291.28020568	Eh
Electronic Energy	-3423.96320309	Eh
One Electron Energy	-6091.36092741	Eh
Two Electron Energy	2667.39772432	Eh
Potential Energy	-2260.33106574	Eh
Kinetic Energy	1127.64806833	Eh
Virial Ratio	2.00446498
Dispersion correction	-0.026463031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.65827	-26.40572	1.25255
y	-6.68925	5.20497	-1.48428
z	-6.23566	5.13302	-1.10264
μ [Debye]			5.67668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68299741	Eh
Final Single Point Energy	-1132.70946044
CPCM Dielectric	-0.03395992	Eh
Nuclear Repulsion	2291.28020568	Eh
Dispersion correction	-0.026463031	Eh

Report data

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