Fenpropathrin_CONF67_water

Title:	Fenpropathrin_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412720
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_CONF67_water
O	0.124242	1.580902	-1.418655
O	0.260588	2.058403	0.752078
O	-2.641210	-2.525064	-0.090893
N	-1.443617	4.517967	-0.816471
C	3.356835	1.881843	0.286629
C	2.983191	0.483971	0.656323
C	2.183652	1.205695	-0.428291
C	3.120415	3.036111	1.233101
C	4.575522	2.138701	-0.572604
C	3.833717	-0.671168	0.173661
C	2.353374	0.166012	1.992013
C	0.801478	1.650646	-0.246607
C	-1.236306	1.974944	-1.397252
C	-2.114470	1.070101	-0.557070
C	-1.344679	3.392634	-1.033167
C	-1.941480	-0.301926	-0.694021
C	-3.100424	1.568950	0.283344
C	-2.746511	-1.165296	0.035008
C	-3.912516	0.690449	0.986162
C	-3.735717	-0.678748	0.877278
C	-1.400480	-3.113655	-0.122060
C	-1.244679	-4.210289	-0.957829
C	-0.356956	-2.681795	0.687534
C	-0.030956	-4.882868	-0.980230
C	0.852904	-3.359748	0.647350
C	1.023790	-4.459392	-0.183248
H	2.397216	0.882163	-1.440731
H	2.323497	2.885975	1.954107
H	4.035355	3.225784	1.797529
H	2.892792	3.944653	0.672708
H	4.703541	1.416679	-1.376389
H	4.505934	3.125726	-1.033081
H	5.480619	2.124788	0.037822
H	4.695235	-0.806142	0.830614
H	3.256987	-1.597685	0.194304
H	4.204957	-0.544449	-0.841194
H	1.672542	-0.682181	1.896684
H	3.134862	-0.123650	2.696943
H	1.797943	0.981871	2.442722
H	-1.554553	1.905291	-2.440980
H	-1.187140	-0.698356	-1.362929
H	-3.247296	2.634709	0.400085
H	-4.681107	1.079398	1.640268
H	-4.358990	-1.365189	1.435546
H	-2.068383	-4.535667	-1.580530
H	-0.478970	-1.831932	1.347637
H	0.088798	-5.739162	-1.630820
H	1.664994	-3.025741	1.279927
H	1.969834	-4.983271	-0.205677

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	1.355437
O1	C13	1.416622
O2	C12	1.206731
O3	C18	1.369638
O3	C21	1.373616
N4	C15	1.150270
C5	C8	1.511304
C5	C9	1.513095
C5	C7	1.531223
C5	C6	1.493429
C6	C11	1.510574
C6	C10	1.513507
C6	C7	1.528573
C7	C12	1.463351
C7	H27	1.084121
C8	H30	1.091467
C8	H29	1.091636
C8	H28	1.085112
C9	H33	1.091794
C9	H31	1.088014
C9	H32	1.091375
C10	H35	1.091548
C10	H36	1.088029
C10	H34	1.091796
C11	H38	1.091583
C11	H37	1.091811
C11	H39	1.085020
C13	C14	1.515196
C13	C15	1.467701
C13	H40	1.093390
C14	C16	1.389654
C14	C17	1.388255
C16	H41	1.083339
C16	C18	1.387431
C17	H42	1.082147
C17	C19	1.387520
C18	C20	1.387327
C19	H43	1.081604
C19	C20	1.384852
C20	H44	1.082282
C21	C22	1.387584
C21	C23	1.389564
C22	H45	1.082643
C22	C24	1.387800
C23	H46	1.083001
C23	C25	1.387442
C24	H47	1.082057
C24	C26	1.388165
C25	C26	1.388637
C25	H48	1.082222
C26	H49	1.081643

Solvation input


CPCM Dielectric	-0.03587951Eh
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	-1132.68319617	Eh
Nuclear Repulsion	2325.45416909	Eh
Electronic Energy	-3458.13736525	Eh
One Electron Energy	-6159.99433727	Eh
Two Electron Energy	2701.85697202	Eh
Potential Energy	-2260.33954237	Eh
Kinetic Energy	1127.65634620	Eh
Virial Ratio	2.00445779
Dispersion correction	-0.026948074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.38465	-27.96017	1.42447
y	-1.83348	-0.19839	-2.03187
z	6.81276	-7.61466	-0.80190
μ [Debye]			6.62853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68319617	Eh
Final Single Point Energy	-1132.71014424
CPCM Dielectric	-0.03587951	Eh
Nuclear Repulsion	2325.45416909	Eh
Dispersion correction	-0.026948074	Eh

Report data

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