Fenpropathrin_CONF190_water

Title:	Fenpropathrin_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459524
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_CONF190_water
O	-0.025919	2.589048	0.165509
O	0.698653	0.634468	0.956848
O	-2.810398	-2.243528	-0.603707
N	-1.453518	1.741408	3.177857
C	3.548029	1.789719	0.266810
C	3.140448	1.025360	-0.949793
C	2.164105	2.034096	-0.340755
C	3.693517	1.104937	1.606189
C	4.517723	2.944260	0.141288
C	3.698997	1.407853	-2.303616
C	2.870668	-0.460836	-0.883858
C	0.923523	1.640121	0.327653
C	-1.343024	2.315037	0.628453
C	-2.057357	1.321985	-0.257684
C	-1.368220	1.953690	2.049913
C	-2.131616	-0.029483	0.049675
C	-2.604575	1.801077	-1.443659
C	-2.714730	-0.901596	-0.859535
C	-3.213773	0.922380	-2.324932
C	-3.259888	-0.435151	-2.045853
C	-1.743807	-2.900182	-0.036717
C	-2.035550	-3.892159	0.887880
C	-0.429692	-2.633224	-0.403319
C	-1.000487	-4.627538	1.448324
C	0.594684	-3.371585	0.171863
C	0.317279	-4.368412	1.098282
H	2.075412	2.963891	-0.891296
H	3.489551	1.809576	2.414459
H	3.049928	0.243745	1.752724
H	4.724190	0.764591	1.724739
H	4.423268	3.611390	1.000154
H	5.545803	2.575896	0.122840
H	4.362440	3.544436	-0.752674
H	3.778330	2.482695	-2.453074
H	4.692927	0.976911	-2.441410
H	3.058602	1.016751	-3.096312
H	2.108688	-0.741333	-1.614323
H	3.784340	-0.998640	-1.147169
H	2.550430	-0.826483	0.085906
H	-1.854182	3.278213	0.559760
H	-1.738239	-0.409355	0.983591
H	-2.559225	2.857735	-1.674708
H	-3.647494	1.293615	-3.243499
H	-3.719662	-1.126949	-2.739782
H	-3.063937	-4.088317	1.163440
H	-0.197253	-1.866978	-1.132401
H	-1.229735	-5.401486	2.168890
H	1.618017	-3.166494	-0.115051
H	1.121924	-4.939953	1.540943

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	1.422731
O1	C12	1.352107
O2	C12	1.207390
O3	C21	1.374878
O3	C18	1.369446
N4	C15	1.150911
C5	C8	1.511301
C5	C9	1.512953
C5	C7	1.531046
C5	C6	1.493482
C6	C11	1.511922
C6	C10	1.513643
C6	C7	1.530268
C7	H27	1.084196
C7	C12	1.463226
C8	H28	1.091521
C8	H30	1.091868
C8	H29	1.085049
C9	H32	1.092237
C9	H31	1.091620
C9	H33	1.087884
C10	H34	1.088079
C10	H35	1.092060
C10	H36	1.091528
C11	H37	1.092186
C11	H38	1.092411
C11	H39	1.084754
C13	C15	1.466886
C13	H40	1.092570
C13	C14	1.510517
C14	C16	1.387966
C14	C17	1.391227
C16	H41	1.082242
C16	C18	1.388260
C17	H42	1.082574
C17	C19	1.385595
C18	C20	1.386405
C19	H43	1.081524
C19	C20	1.386687
C20	H44	1.082365
C21	C22	1.387088
C21	C23	1.390166
C22	H45	1.082585
C22	C24	1.387889
C23	C25	1.387573
C23	H46	1.082923
C24	H47	1.082019
C24	C26	1.387870
C25	H48	1.082401
C25	C26	1.388838
C26	H49	1.081694

Solvation input


CPCM Dielectric	-0.03657657Eh
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	-1132.68293053	Eh
Nuclear Repulsion	2324.16092011	Eh
Electronic Energy	-3456.84385063	Eh
One Electron Energy	-6158.20469603	Eh
Two Electron Energy	2701.36084539	Eh
Potential Energy	-2260.33511042	Eh
Kinetic Energy	1127.65217989	Eh
Virial Ratio	2.00446126
Dispersion correction	-0.026637308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.52579	-29.37968	1.14611
y	3.41634	-2.28559	1.13075
z	-7.70169	5.16367	-2.53802
μ [Debye]			7.63965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68293053	Eh
Final Single Point Energy	-1132.70956784
CPCM Dielectric	-0.03657657	Eh
Nuclear Repulsion	2324.16092011	Eh
Dispersion correction	-0.026637308	Eh

Report data

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