Fenpropathrin_CONF320_water

Title:	Fenpropathrin_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459567
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_CONF320_water
O	0.421003	1.234314	-0.457375
O	1.272410	3.195904	0.171400
O	-2.783299	-2.830288	-0.474491
N	-1.007721	1.895585	2.532657
C	3.701761	2.185350	-1.643549
C	4.082815	1.929874	-0.221491
C	2.711609	1.475792	-0.712900
C	3.411689	3.585216	-2.131523
C	4.286753	1.334555	-2.748988
C	5.044973	0.809219	0.111521
C	4.234919	3.068776	0.761626
C	1.454513	2.093081	-0.285159
C	-0.862948	1.701405	-0.074512
C	-1.904710	0.730679	-0.568787
C	-0.928846	1.823975	1.386940
C	-1.825958	-0.617626	-0.232114
C	-2.938803	1.207969	-1.359136
C	-2.803721	-1.484072	-0.698932
C	-3.908439	0.326794	-1.818348
C	-3.847528	-1.015027	-1.490604
C	-2.207851	-3.360215	0.655013
C	-1.404671	-4.478174	0.486352
C	-2.478271	-2.859553	1.922132
C	-0.870395	-5.107378	1.601815
C	-1.927604	-3.492407	3.027315
C	-1.125919	-4.616294	2.874464
H	2.619602	0.410422	-0.892601
H	2.727795	3.550073	-2.981605
H	2.974367	4.246325	-1.389330
H	4.336905	4.050090	-2.477015
H	4.393967	0.285904	-2.479621
H	3.652259	1.378808	-3.635856
H	5.272708	1.708901	-3.032171
H	4.877803	-0.094421	-0.471296
H	6.076030	1.128879	-0.052038
H	4.949344	0.537104	1.164188
H	5.289325	3.346659	0.815827
H	3.678834	3.967344	0.515122
H	3.932978	2.755196	1.762192
H	-1.064945	2.690628	-0.494514
H	-1.010779	-0.980693	0.382703
H	-2.987812	2.258120	-1.615553
H	-4.719433	0.689723	-2.435022
H	-4.600979	-1.705031	-1.848156
H	-1.208946	-4.857104	-0.508635
H	-3.115051	-1.993393	2.051794
H	-0.248906	-5.983388	1.470896
H	-2.137449	-3.106665	4.016164
H	-0.707668	-5.108100	3.742344

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	1.354726
O1	C13	1.418904
O2	C12	1.207405
O3	C21	1.373951
O3	C18	1.364950
N4	C15	1.150659
C5	C6	1.494229
C5	C8	1.510591
C5	C9	1.512635
C5	C7	1.532965
C6	C11	1.512201
C6	C10	1.514105
C6	C7	1.525739
C7	H27	1.084330
C7	C12	1.464342
C8	H30	1.091557
C8	H29	1.085894
C8	H28	1.091598
C9	H33	1.091987
C9	H31	1.087990
C9	H32	1.091364
C10	H34	1.088203
C10	H36	1.091467
C10	H35	1.091793
C11	H39	1.091161
C11	H37	1.091755
C11	H38	1.085089
C13	H40	1.093511
C13	C15	1.468063
C13	C14	1.507277
C14	C17	1.386292
C14	C16	1.391933
C16	H41	1.083667
C16	C18	1.387324
C17	H42	1.082113
C17	C19	1.388358
C18	C20	1.391503
C19	C20	1.382610
C19	H43	1.081534
C20	H44	1.082422
C21	C22	1.386859
C21	C23	1.389021
C22	C24	1.387662
C22	H45	1.082541
C23	H46	1.082836
C23	C25	1.387504
C24	C26	1.387837
C24	H47	1.082027
C25	H48	1.081968
C25	C26	1.388951
C26	H49	1.081676

Solvation input


CPCM Dielectric	-0.03470714Eh
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	-1132.68521384	Eh
Nuclear Repulsion	2207.50556048	Eh
Electronic Energy	-3340.19077432	Eh
One Electron Energy	-5924.22878607	Eh
Two Electron Energy	2584.03801175	Eh
Potential Energy	-2260.33134390	Eh
Kinetic Energy	1127.64613006	Eh
Virial Ratio	2.00446867
Dispersion correction	-0.022990340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.89392	-30.16249	0.73143
y	8.37927	-9.24401	-0.86474
z	-7.92820	5.91235	-2.01584
μ [Debye]			5.87722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68521384	Eh
Final Single Point Energy	-1132.70820418
CPCM Dielectric	-0.03470714	Eh
Nuclear Repulsion	2207.50556048	Eh
Dispersion correction	-0.022990340	Eh

Report data

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