Fenpropathrin_CONF602_water

Title:	Fenpropathrin_CONF602_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419560
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_CONF602_water
O	0.709404	1.532470	-0.476507
O	1.133822	3.712904	-0.296449
O	-1.253201	-2.961258	0.587861
N	-0.967452	2.570293	2.273487
C	3.859736	2.907590	-1.724786
C	4.153884	2.871313	-0.261008
C	2.911398	2.154848	-0.788885
C	3.420832	4.185158	-2.400332
C	4.654143	2.039492	-2.675461
C	5.240845	1.962080	0.270697
C	4.037135	4.116536	0.587228
C	1.544760	2.595802	-0.501980
C	-0.659317	1.786843	-0.206740
C	-1.426439	0.508488	-0.429194
C	-0.817406	2.239612	1.181678
C	-1.029514	-0.659302	0.212018
C	-2.529320	0.510325	-1.269351
C	-1.733839	-1.830459	-0.012587
C	-3.231739	-0.669492	-1.475255
C	-2.838145	-1.845364	-0.858943
C	-2.128232	-3.927759	1.024342
C	-1.804617	-5.248521	0.753503
C	-3.261083	-3.607088	1.761620
C	-2.625510	-6.261043	1.230913
C	-4.077519	-4.629101	2.223458
C	-3.765749	-5.957046	1.961591
H	3.002312	1.075728	-0.840289
H	2.818939	3.955992	-3.281667
H	2.841951	4.858395	-1.776065
H	4.300508	4.733777	-2.742491
H	4.098002	1.889311	-3.602435
H	5.597580	2.524939	-2.933574
H	4.884907	1.054977	-2.273860
H	6.221242	2.426443	0.147562
H	5.091962	1.787798	1.337696
H	5.269137	0.988626	-0.214301
H	5.015671	4.597159	0.647366
H	3.336294	4.859208	0.220364
H	3.742074	3.857104	1.605471
H	-1.054302	2.572364	-0.857636
H	-0.177653	-0.668184	0.881898
H	-2.836569	1.422698	-1.763812
H	-4.088671	-0.677092	-2.135045
H	-3.383753	-2.761600	-1.043886
H	-0.916865	-5.481469	0.179365
H	-3.505566	-2.575055	1.980046
H	-2.372336	-7.292122	1.022266
H	-4.960135	-4.381692	2.798448
H	-4.405570	-6.748614	2.327640

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	1.418054
O1	C12	1.352458
O2	C12	1.207903
O3	C21	1.374889
O3	C18	1.367573
N4	C15	1.150613
C5	C8	1.510357
C5	C6	1.493481
C5	C9	1.512766
C5	C7	1.530319
C6	C11	1.511197
C6	C10	1.513572
C6	C7	1.528315
C7	C12	1.464396
C7	H27	1.084162
C8	H30	1.091735
C8	H29	1.085385
C8	H28	1.091578
C9	H32	1.091950
C9	H33	1.088028
C9	H31	1.091388
C10	H34	1.091775
C10	H36	1.087950
C10	H35	1.091342
C11	H37	1.091855
C11	H38	1.085048
C11	H39	1.091414
C13	H40	1.093948
C13	C15	1.468910
C13	C14	1.507366
C14	C16	1.390121
C14	C17	1.386439
C16	C18	1.384966
C16	H41	1.083737
C17	H42	1.082275
C17	C19	1.388437
C18	C20	1.391414
C19	C20	1.384714
C19	H43	1.081533
C20	H44	1.082303
C21	C22	1.386540
C21	C23	1.389158
C22	C24	1.388159
C22	H45	1.082591
C23	H46	1.082855
C23	C25	1.387218
C24	C26	1.387966
C24	H47	1.082014
C25	C26	1.388961
C25	H48	1.082052
C26	H49	1.081639

Solvation input


CPCM Dielectric	-0.03553224Eh
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	-1132.68558946	Eh
Nuclear Repulsion	2160.27216315	Eh
Electronic Energy	-3292.95775261	Eh
One Electron Energy	-5829.75087917	Eh
Two Electron Energy	2536.79312656	Eh
Potential Energy	-2260.34108231	Eh
Kinetic Energy	1127.65549286	Eh
Virial Ratio	2.00446067
Dispersion correction	-0.022669513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.79997	-26.58361	0.21636
y	11.10688	-12.69250	-1.58562
z	-9.77448	7.63617	-2.13831
μ [Debye]			6.78872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68558946	Eh
Final Single Point Energy	-1132.70825897
CPCM Dielectric	-0.03553224	Eh
Nuclear Repulsion	2160.27216315	Eh
Dispersion correction	-0.022669513	Eh

Report data

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