Fenpropathrin_CONF659_water

Title:	Fenpropathrin_CONF659_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412721
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_CONF659_water
O	0.323191	0.988942	-1.425762
O	0.525557	2.688199	0.000064
O	-2.775556	-2.441031	1.233640
N	-1.662573	3.653430	-2.278911
C	3.615254	2.300239	-0.518100
C	3.329995	1.468204	0.688834
C	2.435859	1.323563	-0.543138
C	3.379211	3.792685	-0.510094
C	4.771257	1.942661	-1.426525
C	4.195684	0.265492	0.998132
C	2.809448	2.091824	1.963149
C	1.041047	1.765707	-0.583200
C	-1.075945	1.220499	-1.520168
C	-1.821850	0.761712	-0.288221
C	-1.380595	2.604141	-1.899658
C	-1.940931	-0.613638	-0.114270
C	-2.356075	1.637471	0.645978
C	-2.579985	-1.107723	1.012856
C	-3.008865	1.127155	1.759687
C	-3.114537	-0.238495	1.956481
C	-1.922501	-3.372312	0.687811
C	-0.546133	-3.283111	0.852634
C	-2.493457	-4.446284	0.022783
C	0.261126	-4.285137	0.334442
C	-1.674089	-5.448397	-0.479106
C	-0.296642	-5.369380	-0.331396
H	2.612747	0.426567	-1.125693
H	2.590471	4.128824	0.155108
H	4.297404	4.299528	-0.206743
H	3.133716	4.142071	-1.514559
H	5.707810	2.328848	-1.019206
H	4.889873	0.871875	-1.578122
H	4.629652	2.395469	-2.409441
H	3.663356	-0.418681	1.661312
H	4.484955	-0.299810	0.114731
H	5.108415	0.575532	1.510903
H	2.246313	3.009600	1.830042
H	2.170839	1.386578	2.497779
H	3.653866	2.321999	2.615808
H	-1.388141	0.606472	-2.368444
H	-1.544231	-1.285089	-0.866293
H	-2.279843	2.708631	0.517215
H	-3.428952	1.803762	2.491546
H	-3.617574	-0.632855	2.830069
H	-0.104705	-2.445825	1.378644
H	-3.568241	-4.501165	-0.094563
H	1.333779	-4.218077	0.459443
H	-2.118780	-6.290386	-0.993018
H	0.338883	-6.150442	-0.726685

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	1.352254
O1	C13	1.421307
O2	C12	1.207029
O3	C21	1.375833
O3	C18	1.365542
N4	C15	1.150805
C5	C9	1.513090
C5	C8	1.511018
C5	C7	1.531501
C5	C6	1.493434
C6	C10	1.513803
C6	C7	1.529103
C6	C11	1.511208
C7	H27	1.084095
C7	C12	1.463761
C8	H29	1.091783
C8	H30	1.091462
C8	H28	1.085170
C9	H33	1.091426
C9	H31	1.091870
C9	H32	1.087949
C10	H34	1.091455
C10	H36	1.091850
C10	H35	1.087953
C11	H39	1.091781
C11	H37	1.084966
C11	H38	1.091340
C13	H40	1.092734
C13	C15	1.466727
C13	C14	1.511474
C14	C16	1.391412
C14	C17	1.387472
C16	H41	1.083400
C16	C18	1.386695
C17	C19	1.388130
C17	H42	1.081561
C18	C20	1.389867
C19	H43	1.081613
C19	C20	1.383797
C20	H44	1.082461
C21	C22	1.389069
C21	C23	1.386243
C22	C24	1.387172
C22	H45	1.082863
C23	C25	1.388340
C23	H46	1.082563
C24	C26	1.389255
C24	H47	1.081992
C25	C26	1.387596
C25	H48	1.082036
C26	H49	1.081759

Solvation input


CPCM Dielectric	-0.03562636Eh
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	-1132.68301483	Eh
Nuclear Repulsion	2260.02939260	Eh
Electronic Energy	-3392.71240743	Eh
One Electron Energy	-6029.18681177	Eh
Two Electron Energy	2636.47440434	Eh
Potential Energy	-2260.33814211	Eh
Kinetic Energy	1127.65512728	Eh
Virial Ratio	2.00445871
Dispersion correction	-0.024233218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.83798	-29.18257	1.65541
y	4.17746	-6.67420	-2.49675
z	4.65558	-4.45408	0.20150
μ [Debye]			7.63164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68301483	Eh
Final Single Point Energy	-1132.70724804
CPCM Dielectric	-0.03562636	Eh
Nuclear Repulsion	2260.0293926	Eh
Dispersion correction	-0.024233218	Eh

Report data

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