Fenpropathrin_CONF134_water

Title:	Fenpropathrin_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459506
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_CONF134_water
O	0.077912	2.153351	-1.125025
O	0.431167	1.591138	1.004949
O	-2.295270	-2.312034	-0.993652
N	-1.430568	4.322138	1.032227
C	3.483613	1.650326	0.130220
C	3.068809	0.235310	-0.102784
C	2.189476	1.365556	-0.637647
C	3.446081	2.248652	1.516586
C	4.592691	2.263637	-0.695759
C	3.761671	-0.593800	-1.161924
C	2.600450	-0.635989	1.037728
C	0.859402	1.684833	-0.119064
C	-1.258539	2.493572	-0.834525
C	-2.170524	1.310717	-0.561084
C	-1.337055	3.492879	0.240205
C	-1.771932	0.018470	-0.865128
C	-3.459501	1.547962	-0.092448
C	-2.662763	-1.029311	-0.668690
C	-4.339731	0.492722	0.078287
C	-3.945269	-0.808131	-0.199909
C	-1.259017	-2.898286	-0.311915
C	-0.925277	-2.551646	0.991523
C	-0.572959	-3.908200	-0.974642
C	0.105212	-3.230842	1.628262
C	0.451289	-4.578246	-0.323001
C	0.797479	-4.243478	0.979634
H	2.269012	1.521425	-1.707403
H	4.410327	2.085314	2.002208
H	3.290777	3.327307	1.460308
H	2.682450	1.840649	2.171107
H	4.583619	1.946901	-1.736625
H	4.506921	3.351747	-0.688030
H	5.567969	2.008377	-0.276564
H	3.994982	-0.036459	-2.066775
H	4.694901	-1.006215	-0.773034
H	3.128107	-1.433835	-1.452750
H	2.124236	-0.105965	1.856439
H	1.894610	-1.383055	0.672739
H	3.455525	-1.174089	1.452097
H	-1.612950	2.996264	-1.739188
H	-0.789206	-0.198007	-1.265623
H	-3.788325	2.555042	0.132019
H	-5.341298	0.683833	0.438916
H	-4.626078	-1.637490	-0.059455
H	-1.458496	-1.769802	1.516967
H	-0.843668	-4.167365	-1.990410
H	0.365307	-2.959640	2.643140
H	0.983521	-5.364333	-0.842398
H	1.599922	-4.765564	1.483025

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	1.409341
O1	C12	1.357274
O2	C12	1.206470
O3	C18	1.373328
O3	C21	1.371961
N4	C15	1.150528
C5	C7	1.531504
C5	C8	1.510435
C5	C9	1.512761
C5	C6	1.492857
C6	C7	1.528647
C6	C10	1.513030
C6	C11	1.509732
C7	C12	1.462861
C7	H27	1.083974
C8	H28	1.091915
C8	H29	1.091230
C8	H30	1.085355
C9	H31	1.088029
C9	H33	1.091810
C9	H32	1.091513
C10	H34	1.088034
C10	H35	1.091897
C10	H36	1.091624
C11	H38	1.090658
C11	H37	1.085354
C11	H39	1.091974
C13	H40	1.093948
C13	C14	1.518431
C13	C15	1.469634
C14	C16	1.386081
C14	C17	1.391893
C16	C18	1.389249
C16	H41	1.083055
C17	C19	1.384733
C17	H42	1.082922
C18	C20	1.383292
C19	H43	1.081533
C19	C20	1.387520
C20	H44	1.082157
C21	C23	1.389176
C21	C22	1.389422
C22	C24	1.388759
C22	H45	1.082448
C23	C25	1.386608
C23	H46	1.082698
C24	H47	1.082209
C24	C26	1.387582
C25	H48	1.082117
C25	C26	1.388803
C26	H49	1.081615

Solvation input


CPCM Dielectric	-0.03618704Eh
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	-1132.68274085	Eh
Nuclear Repulsion	2330.29246053	Eh
Electronic Energy	-3462.97520138	Eh
One Electron Energy	-6169.99933218	Eh
Two Electron Energy	2707.02413079	Eh
Potential Energy	-2260.33107801	Eh
Kinetic Energy	1127.64833716	Eh
Virial Ratio	2.00446452
Dispersion correction	-0.027109007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.97551	-27.94403	1.03148
y	-4.13024	2.97662	-1.15362
z	1.97836	-3.67483	-1.69646
μ [Debye]			5.83662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68274085	Eh
Final Single Point Energy	-1132.70984986
CPCM Dielectric	-0.03618704	Eh
Nuclear Repulsion	2330.29246053	Eh
Dispersion correction	-0.027109007	Eh

Report data

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