Fenpropathrin_CONF383_water

Title:	Fenpropathrin_CONF383_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459578
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_CONF383_water
O	0.539723	2.497224	0.294718
O	1.516329	1.542976	-1.471072
O	-2.256961	-2.639083	-0.880714
N	-2.572650	3.126187	1.208396
C	4.215331	2.352166	-0.093799
C	3.843982	3.601434	-0.823562
C	2.798466	2.905990	0.051398
C	4.481180	1.064293	-0.838947
C	5.065359	2.433749	1.155619
C	4.322216	4.943326	-0.314739
C	3.704998	3.614011	-2.327694
C	1.613531	2.237445	-0.489211
C	-0.671990	1.858843	-0.062279
C	-0.711632	0.399706	0.338942
C	-1.721832	2.589574	0.650203
C	-1.454546	-0.480483	-0.433300
C	-0.066036	-0.038905	1.487673
C	-1.543213	-1.812777	-0.057166
C	-0.148969	-1.378199	1.838609
C	-0.881336	-2.273433	1.074187
C	-2.975139	-3.679798	-0.340292
C	-2.913695	-4.902041	-0.992050
C	-3.780354	-3.507720	0.778894
C	-3.669605	-5.965209	-0.516708
C	-4.520641	-4.582245	1.249380
C	-4.469144	-5.812862	0.607388
H	2.606128	3.404731	0.994669
H	4.190011	0.204966	-0.232349
H	3.980070	0.976134	-1.797133
H	5.553454	0.979535	-1.026517
H	4.952553	1.521502	1.744276
H	6.121056	2.527475	0.892920
H	4.807068	3.269237	1.803097
H	5.339709	5.139136	-0.659034
H	3.685171	5.740833	-0.701321
H	4.316773	5.022389	0.770410
H	4.666517	3.873390	-2.774936
H	3.386919	2.674066	-2.767502
H	2.988555	4.378716	-2.632982
H	-0.878683	1.959705	-1.133128
H	-1.961859	-0.135121	-1.326399
H	0.502308	0.644395	2.104377
H	0.363879	-1.733548	2.722252
H	-0.928906	-3.315938	1.360806
H	-2.284260	-5.018124	-1.865077
H	-3.837134	-2.549264	1.279406
H	-3.623886	-6.918448	-1.026577
H	-5.146815	-4.450607	2.121966
H	-5.051784	-6.645023	0.979009

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	1.354656
O1	C13	1.415354
O2	C12	1.206560
O3	C21	1.375108
O3	C18	1.367644
N4	C15	1.150402
C5	C9	1.513357
C5	C8	1.511469
C5	C7	1.528172
C5	C6	1.493695
C6	C11	1.510592
C6	C7	1.530458
C6	C10	1.512707
C7	H27	1.084203
C7	C12	1.463995
C8	H28	1.091413
C8	H30	1.091851
C8	H29	1.084898
C9	H31	1.091530
C9	H32	1.091921
C9	H33	1.088109
C10	H34	1.091867
C10	H36	1.088039
C10	H35	1.091462
C11	H38	1.085404
C11	H37	1.091706
C11	H39	1.091451
C13	C14	1.513813
C13	H40	1.095268
C13	C15	1.464161
C14	C17	1.388797
C14	C16	1.386727
C16	H41	1.083636
C16	C18	1.387208
C17	C19	1.386990
C17	H42	1.081775
C18	C20	1.389332
C19	H43	1.081717
C19	C20	1.386415
C20	H44	1.082234
C21	C22	1.386521
C21	C23	1.389446
C22	H45	1.082516
C22	C24	1.388408
C23	H46	1.082762
C23	C25	1.387078
C24	C26	1.387827
C24	H47	1.081999
C25	C26	1.388965
C25	H48	1.082048
C26	H49	1.081695

Solvation input


CPCM Dielectric	-0.03403776Eh
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	-1132.68396921	Eh
Nuclear Repulsion	2177.84985193	Eh
Electronic Energy	-3310.53382114	Eh
One Electron Energy	-5864.81183072	Eh
Two Electron Energy	2554.27800959	Eh
Potential Energy	-2260.33628079	Eh
Kinetic Energy	1127.65231158	Eh
Virial Ratio	2.00446206
Dispersion correction	-0.023380790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.58293	-29.76961	1.81333
y	10.83816	-11.54432	-0.70616
z	-1.50297	1.96600	0.46303
μ [Debye]			5.08437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68396921	Eh
Final Single Point Energy	-1132.70735
CPCM Dielectric	-0.03403776	Eh
Nuclear Repulsion	2177.84985193	Eh
Dispersion correction	-0.023380790	Eh

Report data

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