Fenpropathrin_CONF28_water

Title:	Fenpropathrin_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419624
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_CONF28_water
O	0.149429	1.983176	0.728983
O	0.665517	1.846294	-1.437308
O	-2.764138	-2.205288	0.202770
N	-2.236968	3.369795	2.539400
C	3.153692	0.195280	-0.465025
C	3.626574	1.609486	-0.371684
C	2.278752	1.228214	0.245105
C	2.730532	-0.400791	-1.788126
C	3.757348	-0.862641	0.433002
C	4.706371	1.984628	0.619646
C	3.693412	2.494491	-1.594430
C	0.999252	1.700410	-0.286745
C	-1.139190	2.438691	0.358072
C	-2.020487	1.351947	-0.216799
C	-1.735359	2.955591	1.590848
C	-1.944125	0.058120	0.279568
C	-2.925022	1.677054	-1.217414
C	-2.769805	-0.917723	-0.261358
C	-3.763619	0.696008	-1.724581
C	-3.683799	-0.606616	-1.258389
C	-1.574600	-2.840650	0.462117
C	-0.445758	-2.659692	-0.327923
C	-1.562650	-3.735458	1.522859
C	0.701558	-3.385624	-0.040199
C	-0.409678	-4.458575	1.792952
C	0.728375	-4.284285	1.017744
H	2.287424	1.156829	1.326804
H	2.384990	0.316848	-2.525138
H	3.578000	-0.932438	-2.225857
H	1.932284	-1.131054	-1.641015
H	3.960152	-0.512030	1.442873
H	3.079208	-1.714073	0.516377
H	4.695258	-1.229929	0.011417
H	4.671230	3.056261	0.823861
H	4.618417	1.471129	1.574746
H	5.693389	1.762230	0.208848
H	2.981986	2.252553	-2.377182
H	3.534060	3.537367	-1.314514
H	4.691641	2.425552	-2.031048
H	-1.077348	3.275680	-0.345720
H	-1.249919	-0.191394	1.072985
H	-2.972356	2.689033	-1.598925
H	-4.472355	0.941789	-2.503714
H	-4.325060	-1.378901	-1.663298
H	-0.452444	-1.970843	-1.163511
H	-2.450842	-3.868024	2.127461
H	1.579094	-3.249955	-0.658770
H	-0.403510	-5.156766	2.619638
H	1.627263	-4.846341	1.232390

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	1.416195
O1	C12	1.354201
O2	C12	1.206837
O3	C21	1.373298
O3	C18	1.368675
N4	C15	1.150186
C5	C8	1.511609
C5	C9	1.513291
C5	C6	1.494091
C5	C7	1.528646
C6	C11	1.510897
C6	C7	1.530497
C6	C10	1.513086
C7	H27	1.084087
C7	C12	1.463883
C8	H29	1.091998
C8	H30	1.091845
C8	H28	1.085169
C9	H33	1.091929
C9	H32	1.091678
C9	H31	1.088070
C10	H34	1.091483
C10	H36	1.091980
C10	H35	1.087949
C11	H39	1.091718
C11	H38	1.091484
C11	H37	1.085063
C13	H40	1.095307
C13	C15	1.463673
C13	C14	1.512671
C14	C16	1.387876
C14	C17	1.387483
C16	C18	1.388027
C16	H41	1.083370
C17	H42	1.082540
C17	C19	1.386692
C18	C20	1.387892
C19	H43	1.081556
C19	C20	1.385834
C20	H44	1.082401
C21	C23	1.387803
C21	C22	1.389674
C22	C24	1.387839
C22	H45	1.082943
C23	H46	1.082591
C23	C25	1.387513
C24	H47	1.082176
C24	C26	1.388364
C25	H48	1.082090
C25	C26	1.387980
C26	H49	1.081656

Solvation input


CPCM Dielectric	-0.03437831Eh
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	-1132.68405435	Eh
Nuclear Repulsion	2312.71517345	Eh
Electronic Energy	-3445.39922780	Eh
One Electron Energy	-6134.16160890	Eh
Two Electron Energy	2688.76238110	Eh
Potential Energy	-2260.34203474	Eh
Kinetic Energy	1127.65798039	Eh
Virial Ratio	2.00445709
Dispersion correction	-0.026653531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.74130	-29.88089	1.86042
y	-3.09059	2.25879	-0.83179
z	-6.98991	6.01423	-0.97569
μ [Debye]			5.74299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68405435	Eh
Final Single Point Energy	-1132.71070788
CPCM Dielectric	-0.03437831	Eh
Nuclear Repulsion	2312.71517345	Eh
Dispersion correction	-0.026653531	Eh

Report data

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