Fenpropathrin_CONF176_water

Title:	Fenpropathrin_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412843
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_CONF176_water
O	0.043170	2.635551	0.260721
O	0.797626	0.638493	0.905661
O	-2.817619	-2.207663	-0.620613
N	-1.349638	1.622423	3.223497
C	3.628013	1.691171	0.072767
C	3.057337	1.211679	-1.221465
C	2.223576	2.136025	-0.327570
C	3.852955	0.741911	1.227278
C	4.670398	2.788486	0.074862
C	3.519080	1.821235	-2.527021
C	2.664061	-0.235303	-1.412559
C	1.002778	1.685325	0.340714
C	-1.267440	2.302683	0.699568
C	-1.937901	1.325542	-0.237579
C	-1.282173	1.883284	2.105167
C	-2.093522	-0.017286	0.073020
C	-2.357910	1.813344	-1.471149
C	-2.635237	-0.875383	-0.875185
C	-2.921232	0.949280	-2.395888
C	-3.052167	-0.401164	-2.109434
C	-1.868656	-2.898847	0.094644
C	-0.506707	-2.718681	-0.117883
C	-2.328352	-3.835035	1.008787
C	0.394906	-3.485740	0.605939
C	-1.414211	-4.603935	1.715509
C	-0.050841	-4.429422	1.522695
H	2.159568	3.157170	-0.686145
H	3.736650	1.265293	2.177780
H	3.199929	-0.124503	1.247168
H	4.879484	0.372605	1.186176
H	4.722026	3.252059	1.061542
H	5.657251	2.376998	-0.145871
H	4.470801	3.581388	-0.642857
H	2.770091	1.658596	-3.304022
H	3.694370	2.893226	-2.467174
H	4.445454	1.348748	-2.859470
H	1.837190	-0.312546	-2.120974
H	3.507260	-0.781402	-1.839754
H	2.370485	-0.756457	-0.506461
H	-1.808175	3.251270	0.667483
H	-1.793681	-0.400448	1.040340
H	-2.246869	2.863903	-1.707861
H	-3.252983	1.325953	-3.353879
H	-3.478224	-1.081505	-2.835517
H	-0.144660	-1.996071	-0.838858
H	-3.392382	-3.963524	1.161689
H	1.455660	-3.345333	0.443226
H	-1.774288	-5.336493	2.425822
H	0.659065	-5.025714	2.080096

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	1.421649
O1	C12	1.352840
O2	C12	1.207108
O3	C21	1.374721
O3	C18	1.368591
N4	C15	1.150331
C5	C7	1.526633
C5	C9	1.513496
C5	C6	1.493526
C5	C8	1.511486
C6	C11	1.511602
C6	C7	1.532521
C6	C10	1.513024
C7	C12	1.462902
C7	H27	1.084163
C8	H28	1.091288
C8	H30	1.091713
C8	H29	1.085132
C9	H31	1.091377
C9	H32	1.091753
C9	H33	1.087958
C10	H36	1.091758
C10	H35	1.087875
C10	H34	1.091406
C11	H38	1.091652
C11	H39	1.085726
C11	H37	1.091574
C13	C15	1.466909
C13	H40	1.092356
C13	C14	1.510817
C14	C16	1.387039
C14	C17	1.391421
C16	H41	1.082786
C16	C18	1.388841
C17	H42	1.082607
C17	C19	1.385309
C18	C20	1.386393
C19	H43	1.081521
C19	C20	1.386686
C20	H44	1.082398
C21	C23	1.386876
C21	C22	1.390156
C22	C24	1.387517
C22	H45	1.083073
C23	H46	1.082612
C23	C25	1.387918
C24	H47	1.082307
C24	C26	1.389125
C25	H48	1.082054
C25	C26	1.387952
C26	H49	1.081770

Solvation input


CPCM Dielectric	-0.03636037Eh
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	-1132.68295496	Eh
Nuclear Repulsion	2320.10269569	Eh
Electronic Energy	-3452.78565064	Eh
One Electron Energy	-6150.11188818	Eh
Two Electron Energy	2697.32623753	Eh
Potential Energy	-2260.34188646	Eh
Kinetic Energy	1127.65893151	Eh
Virial Ratio	2.00445527
Dispersion correction	-0.026395861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.86662	-28.78749	1.07913
y	3.60316	-2.41021	1.19295
z	-9.56200	7.05486	-2.50714
μ [Debye]			7.57158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68295496	Eh
Final Single Point Energy	-1132.70935082
CPCM Dielectric	-0.03636037	Eh
Nuclear Repulsion	2320.10269569	Eh
Dispersion correction	-0.026395861	Eh

Report data

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