Fenpropathrin_CONF203_water

Title:	Fenpropathrin_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459532
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_CONF203_water
O	0.223175	2.514880	0.614029
O	1.286366	0.566534	0.414336
O	-2.997666	-2.319344	-0.754790
N	-0.533224	0.511171	3.249229
C	3.847432	2.259932	-0.211559
C	3.143362	2.265161	-1.528357
C	2.364698	2.618703	-0.254966
C	4.328199	0.967246	0.406703
C	4.772564	3.402100	0.151164
C	3.355473	3.405708	-2.498924
C	2.860578	0.976368	-2.263302
C	1.298855	1.764933	0.271069
C	-0.943121	1.822583	1.023569
C	-1.546892	0.982615	-0.084658
C	-0.688721	1.062809	2.251992
C	-1.981154	-0.315278	0.140416
C	-1.682595	1.560213	-1.342469
C	-2.526216	-1.045757	-0.908773
C	-2.240799	0.822679	-2.374756
C	-2.656502	-0.483645	-2.170279
C	-2.458696	-3.168299	0.181817
C	-1.088458	-3.275043	0.389736
C	-3.347396	-3.977193	0.875696
C	-0.616406	-4.195154	1.314982
C	-2.859235	-4.903942	1.786337
C	-1.494243	-5.012263	2.015733
H	2.151619	3.676454	-0.147603
H	4.324070	1.041484	1.495929
H	3.756030	0.085966	0.134206
H	5.361543	0.791160	0.098604
H	4.400825	4.377526	-0.156013
H	4.917482	3.437310	1.232441
H	5.753111	3.257957	-0.306868
H	4.262178	3.240552	-3.084701
H	2.519609	3.464532	-3.198285
H	3.443397	4.376876	-2.016356
H	1.978395	1.090106	-2.896534
H	3.702248	0.742820	-2.918735
H	2.696626	0.112401	-1.626731
H	-1.645928	2.613504	1.297094
H	-1.892898	-0.763393	1.121997
H	-1.357140	2.576123	-1.523727
H	-2.346907	1.267067	-3.355247
H	-3.082719	-1.061929	-2.980048
H	-0.390602	-2.652610	-0.156552
H	-4.411897	-3.886502	0.698021
H	0.449963	-4.274850	1.482056
H	-3.553919	-5.538129	2.321864
H	-1.116316	-5.729923	2.731489

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	1.355408
O1	C13	1.416773
O2	C12	1.206997
O3	C18	1.366748
O3	C21	1.374207
N4	C15	1.150202
C5	C6	1.493218
C5	C8	1.511430
C5	C7	1.526139
C5	C9	1.513930
C6	C7	1.533895
C6	C10	1.512560
C6	C11	1.510331
C7	H27	1.084328
C7	C12	1.463440
C8	H29	1.085489
C8	H28	1.091761
C8	H30	1.092580
C9	H31	1.088119
C9	H32	1.091513
C9	H33	1.091807
C10	H36	1.088012
C10	H35	1.091437
C10	H34	1.092028
C11	H38	1.092037
C11	H37	1.091864
C11	H39	1.085607
C13	C14	1.515999
C13	C15	1.466628
C13	H40	1.092845
C14	C16	1.387000
C14	C17	1.390728
C16	H41	1.082634
C16	C18	1.389780
C17	C19	1.386061
C17	H42	1.082058
C18	C20	1.387206
C19	H43	1.081713
C19	C20	1.386038
C20	H44	1.082497
C21	C23	1.387647
C21	C22	1.390028
C22	H45	1.082985
C22	C24	1.387630
C23	C25	1.387960
C23	H46	1.083031
C24	C26	1.388999
C24	H47	1.082316
C25	C26	1.388366
C25	H48	1.082390
C26	H49	1.081745

Solvation input


CPCM Dielectric	-0.03546532Eh
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	-1132.68285979	Eh
Nuclear Repulsion	2272.20098115	Eh
Electronic Energy	-3404.88384094	Eh
One Electron Energy	-6054.37813878	Eh
Two Electron Energy	2649.49429784	Eh
Potential Energy	-2260.32219469	Eh
Kinetic Energy	1127.63933490	Eh
Virial Ratio	2.00447264
Dispersion correction	-0.024909491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.23182	-27.72472	0.50710
y	11.37276	-9.51650	1.85626
z	-11.25665	9.41784	-1.83881
μ [Debye]			6.76522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68285979	Eh
Final Single Point Energy	-1132.70776928
CPCM Dielectric	-0.03546532	Eh
Nuclear Repulsion	2272.20098115	Eh
Dispersion correction	-0.024909491	Eh

Report data

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