Fenpropathrin_CONF102_water

Title:	Fenpropathrin_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412875
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_CONF102_water
O	0.355924	1.837009	0.844610
O	0.641654	2.591700	-1.236145
O	-2.001192	-2.407402	-0.847386
N	-1.951439	1.994285	3.183535
C	3.192726	0.693217	-1.093333
C	3.713973	2.048862	-0.740700
C	2.458282	1.536438	-0.045701
C	2.571560	0.436859	-2.446590
C	3.863971	-0.552620	-0.559960
C	4.925551	2.183869	0.156510
C	3.658470	3.181625	-1.739305
C	1.106750	2.056439	-0.260047
C	-1.022896	2.149439	0.744997
C	-1.779645	1.182082	-0.137988
C	-1.529336	2.063910	2.115716
C	-1.514075	-0.179236	-0.043145
C	-2.737536	1.662478	-1.017078
C	-2.232598	-1.060624	-0.838012
C	-3.445288	0.766887	-1.806595
C	-3.200897	-0.593068	-1.719365
C	-1.579466	-3.058875	0.286615
C	-0.601662	-4.029980	0.126104
C	-2.146402	-2.818063	1.532090
C	-0.188676	-4.769685	1.225445
C	-1.713082	-3.555893	2.624608
C	-0.736129	-4.532351	2.478716
H	2.618172	1.201002	0.972774
H	2.046255	1.283289	-2.877609
H	3.352081	0.145739	-3.152429
H	1.863645	-0.391631	-2.386030
H	3.160832	-1.387638	-0.572148
H	4.714298	-0.830531	-1.185937
H	4.221879	-0.447926	0.462242
H	5.845301	2.081467	-0.422774
H	4.938422	3.171631	0.620791
H	4.954009	1.449904	0.959545
H	3.610678	4.141057	-1.221590
H	4.575973	3.179432	-2.330882
H	2.826300	3.142789	-2.434401
H	-1.180031	3.176972	0.400892
H	-0.755375	-0.542942	0.639333
H	-2.928103	2.725788	-1.086305
H	-4.194551	1.130823	-2.496519
H	-3.751734	-1.293448	-2.334001
H	-0.175037	-4.210159	-0.852592
H	-2.918120	-2.068800	1.656027
H	0.570269	-5.530404	1.097968
H	-2.150533	-3.367400	3.596235
H	-0.407293	-5.105751	3.335007

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	1.353572
O1	C13	1.417279
O2	C12	1.206477
O3	C21	1.374128
O3	C18	1.366546
N4	C15	1.150329
C5	C7	1.532306
C5	C8	1.510917
C5	C9	1.512338
C5	C6	1.494598
C6	C7	1.523930
C6	C10	1.513649
C6	C11	1.511107
C7	C12	1.463893
C7	H27	1.084146
C8	H28	1.085434
C8	H30	1.091424
C8	H29	1.091867
C9	H31	1.091700
C9	H33	1.088097
C9	H32	1.091851
C10	H35	1.091511
C10	H34	1.091786
C10	H36	1.088292
C11	H37	1.091248
C11	H38	1.091687
C11	H39	1.084976
C13	H40	1.094954
C13	C15	1.463785
C13	C14	1.512650
C14	C16	1.390219
C14	C17	1.386050
C16	H41	1.083367
C16	C18	1.387420
C17	H42	1.082468
C17	C19	1.387924
C18	C20	1.390322
C19	C20	1.384490
C19	H43	1.081591
C20	H44	1.082465
C21	C23	1.389466
C21	C22	1.387411
C22	H45	1.082737
C22	C24	1.387902
C23	C25	1.387716
C23	H46	1.082730
C24	C26	1.388064
C24	H47	1.082100
C25	C26	1.388954
C25	H48	1.082105
C26	H49	1.081737

Solvation input


CPCM Dielectric	-0.03322227Eh
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	-1132.68388524	Eh
Nuclear Repulsion	2277.08615114	Eh
Electronic Energy	-3409.77003638	Eh
One Electron Energy	-6063.31428817	Eh
Two Electron Energy	2653.54425180	Eh
Potential Energy	-2260.33652773	Eh
Kinetic Energy	1127.65264249	Eh
Virial Ratio	2.00446170
Dispersion correction	-0.024595495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.87629	-27.52414	1.35215
y	1.61527	-2.09332	-0.47804
z	-9.09221	8.26529	-0.82691
μ [Debye]			4.20790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68388524	Eh
Final Single Point Energy	-1132.70848074
CPCM Dielectric	-0.03322227	Eh
Nuclear Repulsion	2277.08615114	Eh
Dispersion correction	-0.024595495	Eh

Report data

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