Fenpropathrin_CONF598_water

Title:	Fenpropathrin_CONF598_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412748
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_CONF598_water
O	0.748272	1.709997	-0.036638
O	1.548601	2.860964	-1.769677
O	-2.685544	-2.810812	-0.716060
N	-1.819303	3.670252	-1.067731
C	4.317617	2.289588	-0.297308
C	3.914782	3.673800	0.093121
C	2.892923	2.545560	0.207195
C	4.562791	1.929792	-1.743752
C	5.193101	1.466297	0.621148
C	4.384672	4.253163	1.410626
C	3.772618	4.764395	-0.944047
C	1.717105	2.423192	-0.656639
C	-0.437548	1.465098	-0.776995
C	-1.261634	0.445410	-0.033945
C	-1.194152	2.713424	-0.937296
C	-1.585012	-0.742837	-0.670344
C	-1.683521	0.684614	1.269391
C	-2.348230	-1.693149	-0.004725
C	-2.437988	-0.276420	1.922570
C	-2.780076	-1.466536	1.294589
C	-2.786810	-4.028825	-0.087423
C	-3.849887	-4.840927	-0.452880
C	-1.834790	-4.467850	0.824004
C	-3.957969	-6.110360	0.097833
C	-1.962538	-5.734847	1.374842
C	-3.020328	-6.560541	1.016656
H	2.713808	2.194475	1.217312
H	3.953326	2.471905	-2.460292
H	5.608078	2.122475	-1.993245
H	4.383139	0.864735	-1.900602
H	6.245046	1.713829	0.464382
H	4.971061	1.609916	1.676411
H	5.070388	0.403638	0.405207
H	4.361121	3.541453	2.233317
H	5.406567	4.626937	1.319815
H	3.751985	5.096075	1.694947
H	4.708096	5.325076	-0.995350
H	3.550350	4.419879	-1.948523
H	2.990870	5.468336	-0.653716
H	-0.206390	1.092826	-1.779485
H	-1.251541	-0.933038	-1.683313
H	-1.435628	1.611600	1.771140
H	-2.776864	-0.097602	2.934052
H	-3.383233	-2.197615	1.817160
H	-4.581681	-4.484901	-1.166834
H	-0.998414	-3.838340	1.100566
H	-4.785425	-6.745100	-0.190701
H	-1.221665	-6.078938	2.084450
H	-3.109908	-7.548367	1.448212

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	1.419251
O1	C12	1.353398
O2	C12	1.207846
O3	C21	1.374407
O3	C18	1.367095
N4	C15	1.150368
C5	C8	1.510551
C5	C9	1.512561
C5	C6	1.493571
C5	C7	1.532905
C6	C7	1.526478
C6	C10	1.514027
C6	C11	1.511729
C7	H27	1.084287
C7	C12	1.464149
C8	H28	1.085709
C8	H30	1.091432
C8	H29	1.091787
C9	H33	1.091299
C9	H31	1.091987
C9	H32	1.087892
C10	H34	1.088075
C10	H35	1.091890
C10	H36	1.091619
C11	H38	1.084927
C11	H37	1.091840
C11	H39	1.091309
C13	H40	1.094078
C13	C14	1.506985
C13	C15	1.468490
C14	C16	1.386185
C14	C17	1.390644
C16	C18	1.388756
C16	H41	1.083275
C17	C19	1.385442
C17	H42	1.082823
C18	C20	1.387826
C19	H43	1.081623
C19	C20	1.388438
C20	H44	1.082292
C21	C23	1.389167
C21	C22	1.386795
C22	C24	1.387958
C22	H45	1.082593
C23	C25	1.387452
C23	H46	1.082725
C24	H47	1.082049
C24	C26	1.387829
C25	H48	1.082051
C25	C26	1.388880
C26	H49	1.081696

Solvation input


CPCM Dielectric	-0.03566312Eh
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	-1132.68553681	Eh
Nuclear Repulsion	2149.24747369	Eh
Electronic Energy	-3281.93301050	Eh
One Electron Energy	-5807.39336998	Eh
Two Electron Energy	2525.46035948	Eh
Potential Energy	-2260.33354519	Eh
Kinetic Energy	1127.64800838	Eh
Virial Ratio	2.00446729
Dispersion correction	-0.022547998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.97692	-30.45002	1.52690
y	9.84213	-12.06310	-2.22097
z	5.48333	-3.67022	1.81310
μ [Debye]			8.25652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68553681	Eh
Final Single Point Energy	-1132.70808481
CPCM Dielectric	-0.03566312	Eh
Nuclear Repulsion	2149.24747369	Eh
Dispersion correction	-0.022547998	Eh

Report data

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