Fenpropathrin_CONF720_water

Title:	Fenpropathrin_CONF720_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419521
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_CONF720_water
O	0.304453	1.835037	-0.137169
O	1.111987	3.680523	0.802302
O	-2.734149	-2.315832	-0.442930
N	-1.454038	2.307401	2.731239
C	3.252305	0.843163	0.364262
C	3.023051	1.031011	-1.103911
C	2.648765	2.154923	-0.147283
C	2.404879	-0.121751	1.161929
C	4.647218	0.941914	0.940301
C	4.196171	1.346114	-2.010006
C	2.002464	0.192363	-1.844220
C	1.312299	2.637302	0.221412
C	-1.021338	2.254416	0.149647
C	-1.940279	1.262706	-0.515374
C	-1.241698	2.289625	1.600648
C	-1.909773	-0.068136	-0.112510
C	-2.758297	1.672921	-1.555984
C	-2.693783	-0.994084	-0.782758
C	-3.554966	0.736217	-2.202406
C	-3.521592	-0.595050	-1.827510
C	-1.652356	-2.900276	0.176306
C	-0.372309	-2.800529	-0.354587
C	-1.894764	-3.644748	1.319950
C	0.674945	-3.449212	0.283100
C	-0.839768	-4.301836	1.939095
C	0.447013	-4.201559	1.429041
H	3.349896	2.982803	-0.131943
H	1.386110	-0.244063	0.805097
H	2.870672	-1.109462	1.153121
H	2.349588	0.200771	2.203373
H	5.164736	-0.015302	0.848917
H	5.261306	1.699779	0.458028
H	4.599964	1.189365	2.002271
H	4.752417	0.437732	-2.249414
H	3.836620	1.767678	-2.950695
H	4.894657	2.063916	-1.584016
H	1.212548	-0.227182	-1.229126
H	1.533248	0.766939	-2.644597
H	2.520399	-0.646877	-2.313190
H	-1.208485	3.260518	-0.237788
H	-1.275387	-0.373707	0.711614
H	-2.769570	2.709801	-1.865503
H	-4.196438	1.044538	-3.016860
H	-4.133083	-1.326980	-2.339515
H	-0.188484	-2.225823	-1.254156
H	-2.899036	-3.713830	1.718351
H	1.673818	-3.369114	-0.125626
H	-1.028363	-4.887673	2.829135
H	1.267479	-4.709209	1.918221

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	1.419811
O1	C12	1.337147
O2	C12	1.210730
O3	C21	1.376700
O3	C18	1.365332
N4	C15	1.150496
C5	C9	1.512400
C5	C7	1.531879
C5	C6	1.497790
C5	C8	1.511775
C6	C7	1.522631
C6	C10	1.515424
C6	C11	1.514261
C7	H27	1.084991
C7	C12	1.467912
C8	H28	1.086361
C8	H29	1.092069
C8	H30	1.091642
C9	H33	1.091442
C9	H32	1.088141
C9	H31	1.091988
C10	H35	1.091737
C10	H36	1.088389
C10	H34	1.091734
C11	H39	1.092023
C11	H37	1.085507
C11	H38	1.091286
C13	H40	1.094245
C13	C15	1.468061
C13	C14	1.506716
C14	C17	1.385749
C14	C16	1.390816
C16	H41	1.083974
C16	C18	1.386104
C17	H42	1.082150
C17	C19	1.389229
C18	C20	1.391403
C19	H43	1.081612
C19	C20	1.383450
C20	H44	1.082493
C21	C23	1.385973
C21	C22	1.389359
C22	C24	1.387146
C22	H45	1.083191
C23	H46	1.082616
C23	C25	1.388568
C24	H47	1.082229
C24	C26	1.389662
C25	H48	1.082102
C25	C26	1.387810
C26	H49	1.081744

Solvation input


CPCM Dielectric	-0.03822883Eh
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	-1132.68231056	Eh
Nuclear Repulsion	2328.34043125	Eh
Electronic Energy	-3461.02274181	Eh
One Electron Energy	-6165.02365198	Eh
Two Electron Energy	2704.00091017	Eh
Potential Energy	-2260.33772786	Eh
Kinetic Energy	1127.65541730	Eh
Virial Ratio	2.00445783
Dispersion correction	-0.027941972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.01535	-25.97183	1.04352
y	-4.99910	3.62117	-1.37793
z	-6.82359	4.40676	-2.41683
μ [Debye]			7.55246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68231056	Eh
Final Single Point Energy	-1132.71025253
CPCM Dielectric	-0.03822883	Eh
Nuclear Repulsion	2328.34043125	Eh
Dispersion correction	-0.027941972	Eh

Report data

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