Fenpropathrin_CONF200_water

Title:	Fenpropathrin_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459530
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_CONF200_water
O	0.356250	2.550696	0.719373
O	0.674755	2.582345	-1.489361
O	-0.725373	-2.313539	0.433591
N	-2.175579	3.036844	2.782106
C	3.380704	1.179654	-0.605223
C	3.744426	2.605753	-0.869513
C	2.540746	2.306512	0.011713
C	2.800214	0.309202	-1.696105
C	4.184643	0.354211	0.373826
C	4.924700	3.220313	-0.147380
C	3.590448	3.209767	-2.247209
C	1.144226	2.500173	-0.380954
C	-1.040942	2.526910	0.483641
C	-1.518215	1.185181	-0.028200
C	-1.657207	2.812669	1.780089
C	-0.946850	0.016809	0.458240
C	-2.535493	1.134602	-0.968975
C	-1.384265	-1.206803	-0.026096
C	-2.973671	-0.098271	-1.430740
C	-2.399608	-1.274168	-0.973825
C	-1.394533	-3.504370	0.585763
C	-0.747471	-4.653451	0.155699
C	-2.637201	-3.573549	1.203096
C	-1.351672	-5.887795	0.349940
C	-3.234327	-4.813231	1.379657
C	-2.597400	-5.973134	0.956286
H	2.706033	2.448079	1.074021
H	2.140637	-0.446979	-1.266055
H	2.236199	0.841263	-2.455144
H	3.609357	-0.218864	-2.204006
H	4.511351	0.913648	1.247742
H	3.589581	-0.488329	0.730805
H	5.072151	-0.054440	-0.113739
H	5.859254	2.944600	-0.639645
H	4.850508	4.309119	-0.169355
H	4.997418	2.923981	0.897100
H	4.535481	3.109325	-2.785362
H	2.819003	2.759184	-2.863277
H	3.374253	4.277119	-2.172045
H	-1.348177	3.321541	-0.204821
H	-0.159181	0.042270	1.201763
H	-2.976385	2.049207	-1.344279
H	-3.760798	-0.146375	-2.171025
H	-2.737556	-2.225927	-1.362366
H	0.222386	-4.581550	-0.320301
H	-3.136210	-2.676354	1.547849
H	-0.845002	-6.784636	0.017801
H	-4.202623	-4.869853	1.859256
H	-3.067723	-6.936430	1.101545

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	1.354318
O1	C13	1.417138
O2	C12	1.206533
O3	C21	1.374413
O3	C18	1.367595
N4	C15	1.150218
C5	C8	1.511515
C5	C7	1.534910
C5	C9	1.512022
C5	C6	1.495293
C6	C10	1.514004
C6	C11	1.512147
C6	C7	1.521496
C7	C12	1.463544
C7	H27	1.084370
C8	H30	1.091572
C8	H28	1.091693
C8	H29	1.085054
C9	H33	1.091964
C9	H32	1.091516
C9	H31	1.087859
C10	H34	1.091666
C10	H36	1.088136
C10	H35	1.091552
C11	H39	1.091618
C11	H37	1.092147
C11	H38	1.085215
C13	C14	1.513277
C13	C15	1.463632
C13	H40	1.095359
C14	C16	1.388587
C14	C17	1.386532
C16	H41	1.083465
C16	C18	1.386773
C17	C19	1.387517
C17	H42	1.082470
C18	C20	1.390557
C19	C20	1.386021
C19	H43	1.081621
C20	H44	1.082136
C21	C22	1.387095
C21	C23	1.389284
C22	C24	1.387946
C22	H45	1.082760
C23	H46	1.082970
C23	C25	1.387280
C24	C26	1.388084
C24	H47	1.082291
C25	C26	1.389350
C25	H48	1.082044
C26	H49	1.081778

Solvation input


CPCM Dielectric	-0.03370200Eh
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	-1132.68368243	Eh
Nuclear Repulsion	2238.86880066	Eh
Electronic Energy	-3371.55248310	Eh
One Electron Energy	-5986.90475053	Eh
Two Electron Energy	2615.35226743	Eh
Potential Energy	-2260.33435727	Eh
Kinetic Energy	1127.65067483	Eh
Virial Ratio	2.00446327
Dispersion correction	-0.024542186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.43284	-25.52916	0.90367
y	0.74696	-1.84027	-1.09330
z	-9.95460	8.81772	-1.13688
μ [Debye]			4.62051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68368243	Eh
Final Single Point Energy	-1132.70822462
CPCM Dielectric	-0.033702	Eh
Nuclear Repulsion	2238.86880066	Eh
Dispersion correction	-0.024542186	Eh

Report data

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