Fenpropathrin_CONF637_water

Title:	Fenpropathrin_CONF637_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412727
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_CONF637_water
O	0.251357	2.423286	0.644522
O	1.427358	0.554965	0.348786
O	-2.256324	-2.523052	-1.156156
N	-0.251860	0.224895	3.216925
C	3.846659	2.479054	-0.212408
C	3.190785	2.352285	-1.548102
C	2.335774	2.684644	-0.322422
C	4.419574	1.272485	0.494314
C	4.642919	3.722342	0.121703
C	3.321033	3.466639	-2.562986
C	3.069331	1.011606	-2.234417
C	1.351524	1.753765	0.230238
C	-0.848055	1.655519	1.109597
C	-1.526336	0.877474	0.003620
C	-0.478765	0.833365	2.266940
C	-1.552941	-0.509238	-0.020493
C	-2.134713	1.609674	-1.010450
C	-2.215514	-1.160202	-1.054210
C	-2.768345	0.945498	-2.048408
C	-2.821280	-0.439620	-2.073176
C	-2.225754	-3.301885	-0.023067
C	-1.384749	-4.403908	-0.032944
C	-3.042522	-3.037482	1.069285
C	-1.362160	-5.252467	1.065553
C	-2.997353	-3.884868	2.166428
C	-2.159384	-4.992734	2.171278
H	2.017792	3.719663	-0.267887
H	5.478195	1.182611	0.242404
H	4.354437	1.400192	1.576365
H	3.948164	0.327248	0.246141
H	4.748859	3.819615	1.203667
H	5.647219	3.655953	-0.301706
H	4.187730	4.641524	-0.241572
H	4.262525	3.374736	-3.108369
H	2.511915	3.406394	-3.293009
H	3.285670	4.460988	-2.122938
H	3.935269	0.862195	-2.882352
H	3.014897	0.157581	-1.567073
H	2.181920	0.990883	-2.869685
H	-1.549957	2.402345	1.489972
H	-1.065210	-1.083556	0.756958
H	-2.120608	2.691934	-0.988628
H	-3.242948	1.510483	-2.839328
H	-3.328503	-0.959127	-2.875962
H	-0.758036	-4.598630	-0.893871
H	-3.708615	-2.183802	1.070219
H	-0.708465	-6.114660	1.056705
H	-3.628701	-3.677235	3.020259
H	-2.132226	-5.650496	3.029574

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	1.352870
O1	C13	1.419319
O2	C12	1.207032
O3	C18	1.367267
O3	C21	1.375284
N4	C15	1.150736
C5	C9	1.513745
C5	C7	1.528772
C5	C6	1.493425
C5	C8	1.511124
C6	C11	1.511026
C6	C7	1.530947
C6	C10	1.512858
C7	H27	1.084136
C7	C12	1.463119
C8	H28	1.091886
C8	H30	1.085030
C8	H29	1.091506
C9	H32	1.091925
C9	H33	1.088146
C9	H31	1.091481
C10	H36	1.087944
C10	H34	1.091923
C10	H35	1.091437
C11	H37	1.091784
C11	H39	1.091555
C11	H38	1.085205
C13	C15	1.466886
C13	C14	1.512813
C13	H40	1.093207
C14	C16	1.387177
C14	C17	1.390891
C16	C18	1.389722
C16	H41	1.082660
C17	H42	1.082572
C17	C19	1.385632
C18	C20	1.387257
C19	C20	1.386350
C19	H43	1.081670
C20	H44	1.082418
C21	C23	1.389335
C21	C22	1.386305
C22	C24	1.388257
C22	H45	1.082535
C23	C25	1.387021
C23	H46	1.082797
C24	H47	1.082022
C24	C26	1.387680
C25	C26	1.389094
C25	H48	1.082007
C26	H49	1.081693

Solvation input


CPCM Dielectric	-0.03607433Eh
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	-1132.68315189	Eh
Nuclear Repulsion	2258.14810691	Eh
Electronic Energy	-3390.83125880	Eh
One Electron Energy	-6026.47449865	Eh
Two Electron Energy	2635.64323986	Eh
Potential Energy	-2260.33940129	Eh
Kinetic Energy	1127.65624940	Eh
Virial Ratio	2.00445783
Dispersion correction	-0.024350362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.71319	-25.87349	-0.16029
y	13.64153	-11.62170	2.01983
z	-10.04378	8.53489	-1.50889
μ [Debye]			6.42132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68315189	Eh
Final Single Point Energy	-1132.70750225
CPCM Dielectric	-0.03607433	Eh
Nuclear Repulsion	2258.14810691	Eh
Dispersion correction	-0.024350362	Eh

Report data

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