Fenpropathrin_CONF632_water

Title:	Fenpropathrin_CONF632_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419547
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_CONF632_water
O	0.342335	1.932992	0.142812
O	0.367534	2.186672	-2.066974
O	-2.370768	-2.317105	-0.684549
N	-1.545268	2.816655	2.684062
C	3.367469	1.572532	0.072557
C	2.867277	0.194819	-0.219790
C	2.326982	1.377895	-1.030313
C	3.036478	2.261655	1.378172
C	4.737189	1.994211	-0.417410
C	3.731129	-0.774168	-0.999071
C	2.004824	-0.552469	0.771994
C	0.943226	1.862511	-1.053227
C	-1.008803	2.353203	0.166625
C	-1.979239	1.315503	-0.358046
C	-1.294069	2.607671	1.581248
C	-1.677150	-0.036386	-0.253929
C	-3.184851	1.737281	-0.897006
C	-2.598422	-0.971424	-0.704853
C	-4.099253	0.788642	-1.334052
C	-3.815497	-0.562687	-1.240703
C	-1.329296	-2.832148	0.057020
C	-0.337903	-3.533542	-0.611217
C	-1.308072	-2.702629	1.439235
C	0.687677	-4.122044	0.118201
C	-0.270576	-3.282654	2.154408
C	0.727454	-3.994684	1.499356
H	2.740342	1.435296	-2.031372
H	2.133126	1.913292	1.867917
H	3.860607	2.102185	2.076529
H	2.941768	3.339244	1.232826
H	4.808698	3.083500	-0.436781
H	5.514071	1.626167	0.255830
H	4.967346	1.638217	-1.419747
H	4.278026	-0.309230	-1.816626
H	4.458718	-1.249835	-0.338075
H	3.113326	-1.564839	-1.429493
H	1.378773	0.067752	1.404575
H	1.355749	-1.255496	0.246976
H	2.647368	-1.139647	1.430954
H	-1.143792	3.297853	-0.371193
H	-0.732843	-0.353091	0.167686
H	-3.409190	2.793268	-0.975603
H	-5.042934	1.105819	-1.757241
H	-4.526725	-1.300137	-1.589270
H	-0.371345	-3.625726	-1.689474
H	-2.091219	-2.158122	1.952647
H	1.460460	-4.674622	-0.400386
H	-0.249041	-3.182510	3.231559
H	1.530631	-4.448413	2.064660

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	1.415174
O1	C12	1.340353
O2	C12	1.210035
O3	C21	1.378353
O3	C18	1.364953
N4	C15	1.150206
C5	C7	1.528666
C5	C8	1.512969
C5	C9	1.514600
C5	C6	1.494574
C6	C7	1.532493
C6	C10	1.514086
C6	C11	1.511919
C7	C12	1.466342
C7	H27	1.084565
C8	H29	1.091935
C8	H30	1.091464
C8	H28	1.085012
C9	H31	1.091806
C9	H33	1.088294
C9	H32	1.091904
C10	H34	1.087961
C10	H35	1.092044
C10	H36	1.091835
C11	H38	1.091416
C11	H39	1.091728
C11	H37	1.084792
C13	H40	1.095369
C13	C15	1.465363
C13	C14	1.514545
C14	C16	1.389137
C14	C17	1.386317
C16	C18	1.387938
C16	H41	1.081562
C17	H42	1.082411
C17	C19	1.388184
C18	C20	1.391213
C19	H43	1.081769
C19	C20	1.383951
C20	H44	1.082209
C21	C23	1.388432
C21	C22	1.386129
C22	C24	1.389316
C22	H45	1.082707
C23	H46	1.083235
C23	C25	1.387191
C24	H47	1.082344
C24	C26	1.387585
C25	H48	1.082011
C25	C26	1.390016
C26	H49	1.081911

Solvation input


CPCM Dielectric	-0.03549337Eh
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	-1132.68134848	Eh
Nuclear Repulsion	2351.98694702	Eh
Electronic Energy	-3484.66829551	Eh
One Electron Energy	-6212.61922409	Eh
Two Electron Energy	2727.95092859	Eh
Potential Energy	-2260.32710701	Eh
Kinetic Energy	1127.64575853	Eh
Virial Ratio	2.00446558
Dispersion correction	-0.028764948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.75892	-26.30496	1.45396
y	-2.74938	1.91225	-0.83713
z	1.61250	-1.88697	-0.27447
μ [Debye]			4.32114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68134848	Eh
Final Single Point Energy	-1132.71011343
CPCM Dielectric	-0.03549337	Eh
Nuclear Repulsion	2351.98694702	Eh
Dispersion correction	-0.028764948	Eh

Report data

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