Fenpropathrin_CONF292_water

Title:	Fenpropathrin_CONF292_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412802
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_CONF292_water
O	0.046654	2.635425	-1.063210
O	0.409654	2.241504	1.101371
O	-1.317735	-2.131451	-1.226342
N	-1.961109	4.632543	0.823732
C	3.447449	1.936446	0.362340
C	2.886873	0.670811	-0.203000
C	2.199765	2.012819	-0.502742
C	3.410481	2.194390	1.851371
C	4.682892	2.552260	-0.259239
C	3.551580	-0.006439	-1.379327
C	2.218938	-0.341159	0.699313
C	0.847625	2.296336	-0.020866
C	-1.344039	2.690680	-0.817704
C	-1.928140	1.349089	-0.418043
C	-1.669428	3.759601	0.133325
C	-1.360967	0.197456	-0.950973
C	-3.032427	1.254107	0.416564
C	-1.896167	-1.040156	-0.634703
C	-3.565298	0.006106	0.711871
C	-3.006176	-1.149377	0.193263
C	-1.067059	-3.259931	-0.486311
C	-1.162254	-4.474960	-1.150669
C	-0.677783	-3.207668	0.846665
C	-0.864367	-5.648111	-0.472903
C	-0.394922	-4.391394	1.514168
C	-0.486024	-5.613828	0.862509
H	2.368231	2.370520	-1.512593
H	2.559741	1.766017	2.370900
H	4.312020	1.777301	2.304817
H	3.414785	3.267022	2.052651
H	4.706083	2.474728	-1.344370
H	4.735378	3.613860	-0.010829
H	5.586273	2.078351	0.129430
H	4.377398	-0.634033	-1.037401
H	2.838393	-0.654508	-1.892143
H	3.945291	0.689790	-2.116565
H	1.661582	0.083808	1.528747
H	1.528760	-0.962025	0.124192
H	2.975034	-1.005535	1.122465
H	-1.778054	2.994429	-1.774643
H	-0.504838	0.240928	-1.612569
H	-3.488785	2.138175	0.842668
H	-4.429790	-0.065062	1.358067
H	-3.432216	-2.115927	0.429592
H	-1.462168	-4.499084	-2.190671
H	-0.588691	-2.261835	1.366287
H	-0.937512	-6.593630	-0.994088
H	-0.096098	-4.351477	2.553397
H	-0.261737	-6.531205	1.389984

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	1.357578
O1	C13	1.413278
O2	C12	1.205919
O3	C18	1.369505
O3	C21	1.372571
N4	C15	1.150551
C5	C8	1.511660
C5	C9	1.513904
C5	C7	1.520169
C5	C6	1.495221
C6	C11	1.511420
C6	C10	1.511373
C6	C7	1.537188
C7	C12	1.463171
C7	H27	1.084495
C8	H30	1.091362
C8	H28	1.084976
C8	H29	1.091947
C9	H31	1.088144
C9	H32	1.091539
C9	H33	1.091673
C10	H36	1.087779
C10	H34	1.092137
C10	H35	1.091609
C11	H37	1.085911
C11	H39	1.091849
C11	H38	1.092055
C13	C15	1.467285
C13	H40	1.093785
C13	C14	1.516829
C14	C16	1.389949
C14	C17	1.387458
C16	C18	1.384973
C16	H41	1.082846
C17	H42	1.082314
C17	C19	1.388764
C18	C20	1.389092
C19	H43	1.081656
C19	C20	1.384454
C20	H44	1.082396
C21	C22	1.388067
C21	C23	1.389637
C22	H45	1.082652
C22	C24	1.387223
C23	H46	1.082841
C23	C25	1.388084
C24	H47	1.082123
C24	C26	1.388396
C25	C26	1.388274
C25	H48	1.082075
C26	H49	1.081719

Solvation input


CPCM Dielectric	-0.03565529Eh
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	-1132.68274528	Eh
Nuclear Repulsion	2298.29152469	Eh
Electronic Energy	-3430.97426996	Eh
One Electron Energy	-6105.76671318	Eh
Two Electron Energy	2674.79244322	Eh
Potential Energy	-2260.33052295	Eh
Kinetic Energy	1127.64777768	Eh
Virial Ratio	2.00446502
Dispersion correction	-0.026413801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.48948	-25.53703	0.95244
y	-5.97503	3.99128	-1.98375
z	2.93402	-4.30957	-1.37555
μ [Debye]			6.59623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68274528	Eh
Final Single Point Energy	-1132.70915908
CPCM Dielectric	-0.03565529	Eh
Nuclear Repulsion	2298.29152469	Eh
Dispersion correction	-0.026413801	Eh

Report data

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