Fenpropathrin_CONF26_water

Title:	Fenpropathrin_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412814
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF26_water
O	0.081286	2.390603	-0.268986
O	0.915145	0.474969	-1.064250
O	-2.790032	-2.401465	0.338917
N	-2.412331	4.341850	-1.215945
C	3.130731	0.858195	1.104160
C	3.678584	1.606937	-0.066174
C	2.239516	1.870906	0.379142
C	2.856069	-0.626051	1.017389
C	3.535783	1.247466	2.508958
C	4.643361	2.751355	0.157783
C	3.970680	0.905840	-1.372371
C	1.064068	1.469019	-0.396265
C	-1.180846	2.068447	-0.849286
C	-1.963614	1.152860	0.059730
C	-1.859515	3.348519	-1.043469
C	-2.074581	-0.187415	-0.277068
C	-2.487864	1.625418	1.258479
C	-2.675717	-1.065501	0.614904
C	-3.127651	0.744747	2.115656
C	-3.211759	-0.605651	1.807968
C	-1.735626	-3.051919	-0.259162
C	-0.414875	-2.797894	0.093408
C	-2.044821	-4.018852	-1.204157
C	0.599002	-3.518450	-0.520804
C	-1.019905	-4.739584	-1.801673
C	0.304251	-4.489425	-1.469325
H	2.099463	2.805257	0.910788
H	2.017311	-0.898473	1.661486
H	2.640041	-0.995204	0.020196
H	3.731303	-1.169362	1.379804
H	4.499771	0.802001	2.763142
H	3.615844	2.322457	2.656074
H	2.803050	0.875164	3.227077
H	4.662849	3.403292	-0.717332
H	4.391431	3.370652	1.016148
H	5.656102	2.371049	0.306171
H	3.873236	1.604743	-2.205131
H	5.003535	0.551843	-1.366568
H	3.337038	0.051767	-1.586354
H	-1.061159	1.617667	-1.838926
H	-1.680283	-0.543073	-1.220364
H	-2.403388	2.671493	1.526248
H	-3.548928	1.106473	3.043836
H	-3.689291	-1.297957	2.489386
H	-0.169065	-2.051340	0.838499
H	-3.078120	-4.206338	-1.467575
H	1.627233	-3.318667	-0.247193
H	-1.262681	-5.494204	-2.538248
H	1.100445	-5.047713	-1.943175

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	1.426012
O1	C12	1.353284
O2	C12	1.206863
O3	C18	1.368955
O3	C21	1.375704
N4	C15	1.149809
C5	C8	1.511937
C5	C9	1.512963
C5	C7	1.531502
C5	C6	1.493465
C6	C11	1.510963
C6	C10	1.513487
C6	C7	1.529347
C7	H27	1.084101
C7	C12	1.464393
C8	H28	1.092058
C8	H30	1.092047
C8	H29	1.085051
C9	H32	1.087961
C9	H31	1.091935
C9	H33	1.091422
C10	H36	1.091923
C10	H34	1.091434
C10	H35	1.088020
C11	H37	1.091536
C11	H38	1.091850
C11	H39	1.084773
C13	C15	1.461808
C13	H40	1.094036
C13	C14	1.509084
C14	C17	1.391096
C14	C16	1.386392
C16	H41	1.082484
C16	C18	1.388529
C17	H42	1.083102
C17	C19	1.385518
C18	C20	1.386436
C19	H43	1.081591
C19	C20	1.387559
C20	H44	1.082430
C21	C22	1.390402
C21	C23	1.386931
C22	C24	1.387229
C22	H45	1.083017
C23	H46	1.082703
C23	C25	1.388140
C24	H47	1.082606
C24	C26	1.389015
C25	H48	1.082097
C25	C26	1.387957
C26	H49	1.081732

Solvation input


CPCM Dielectric	-0.03213821Eh
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	-1132.68408432	Eh
Nuclear Repulsion	2299.45272328	Eh
Electronic Energy	-3432.13680760	Eh
One Electron Energy	-6107.89084125	Eh
Two Electron Energy	2675.75403365	Eh
Potential Energy	-2260.33990024	Eh
Kinetic Energy	1127.65581592	Eh
Virial Ratio	2.00445905
Dispersion correction	-0.026240658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.09529	-30.26620	1.82909
y	-1.42669	0.47367	-0.95302
z	6.51103	-5.50380	1.00723
μ [Debye]			5.83414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68408432	Eh
Final Single Point Energy	-1132.71032498
CPCM Dielectric	-0.03213821	Eh
Nuclear Repulsion	2299.45272328	Eh
Dispersion correction	-0.026240658	Eh

Report data

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