Fenvalerate_CONF72_water

Title:	Fenvalerate_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419370
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF72_water
Cl	-2.250769	-3.257888	3.180562
O	2.020246	0.536408	-0.334934
O	3.819261	-0.244372	0.722939
O	-2.398888	3.001265	-0.883513
N	2.086111	1.943780	2.752196
C	2.356631	-1.795215	-0.423263
C	2.075013	-1.847117	-1.936423
C	1.176847	-2.166799	0.453578
C	3.317355	-1.437997	-2.720867
C	1.632466	-3.249196	-2.333921
C	2.845152	-0.445199	0.044876
C	-0.090957	-1.622147	0.256959
C	1.361521	-3.054203	1.508305
C	2.268981	1.850475	0.141611
C	-1.146240	-1.953874	1.091214
C	0.315377	-3.399757	2.352016
C	1.233342	2.759553	-0.469286
C	-0.932842	-2.841323	2.135031
C	-0.112747	2.422685	-0.374316
C	1.632098	3.920651	-1.113067
C	-1.057110	3.253062	-0.957668
C	2.168322	1.881403	1.606478
C	0.670530	4.754734	-1.668274
C	-0.671667	4.422453	-1.603429
C	-2.862312	1.707329	-0.930194
C	-2.388633	0.791964	-1.862693
C	-3.877512	1.366057	-0.049029
C	-2.943667	-0.479206	-1.902502
C	-4.431749	0.094731	-0.109046
C	-3.965849	-0.833332	-1.030728
H	3.168973	-2.495846	-0.211991
H	1.266813	-1.151028	-2.178175
H	3.612419	-0.403687	-2.533078
H	4.167078	-2.077481	-2.471856
H	3.138773	-1.528553	-3.792969
H	1.461843	-3.302693	-3.409837
H	0.705189	-3.544096	-1.841794
H	2.395448	-3.988858	-2.080817
H	-0.281031	-0.934824	-0.557631
H	2.338070	-3.491000	1.677656
H	3.274087	2.187028	-0.129925
H	-2.124062	-1.521986	0.923028
H	0.478861	-4.095155	3.164195
H	-0.419167	1.526036	0.152321
H	2.682232	4.172530	-1.182811
H	0.971453	5.663337	-2.171939
H	-1.421090	5.063933	-2.048984
H	-1.601051	1.061468	-2.555188
H	-4.235963	2.091929	0.670302
H	-2.574040	-1.195000	-2.625543
H	-5.226626	-0.169944	0.575902
H	-4.394951	-1.825708	-1.068970

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.733088
O2	C14	1.419766
O2	C11	1.337265
O3	C11	1.203740
O4	C25	1.375213
O4	C21	1.367212
N5	C22	1.150356
C6	C7	1.540018
C6	H31	1.093352
C6	C8	1.516184
C6	C11	1.510083
C7	H32	1.093696
C7	C10	1.523049
C7	C9	1.525171
C8	C13	1.390697
C8	C12	1.393783
C9	H35	1.090640
C9	H34	1.092234
C9	H33	1.091845
C10	H37	1.090412
C10	H36	1.090674
C10	H38	1.092384
C12	H39	1.082635
C12	C15	1.385513
C13	H40	1.083106
C13	C16	1.387686
C14	H41	1.094184
C14	C22	1.468647
C14	C17	1.507371
C15	C18	1.386600
C15	H42	1.082104
C16	C18	1.384551
C16	H43	1.081638
C17	C20	1.386221
C17	C19	1.390847
C19	H44	1.084075
C19	C21	1.386235
C20	H45	1.082169
C20	C23	1.388727
C21	C24	1.390341
C23	C24	1.384236
C23	H46	1.081569
C24	H47	1.082428
C25	C27	1.386921
C25	C26	1.389899
C26	H48	1.082805
C26	C28	1.387631
C27	C29	1.388182
C27	H49	1.082966
C28	H50	1.082485
C28	C30	1.389335
C29	H51	1.082144
C29	C30	1.388475
C30	H52	1.081851

Solvation input


CPCM Dielectric	-0.04136019Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.64378623	Eh
Nuclear Repulsion	3031.23348179	Eh
Electronic Energy	-4737.87726802	Eh
One Electron Energy	-8356.49167255	Eh
Two Electron Energy	3618.61440454	Eh
Potential Energy	-3407.15956192	Eh
Kinetic Energy	1700.51577569	Eh
Virial Ratio	2.00360362
Dispersion correction	-0.032121033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.25138	-10.24706	0.00432
y	-5.07833	4.87961	-0.19872
z	-26.52413	23.21881	-3.30532
μ [Debye]			8.41664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64378623	Eh
Final Single Point Energy	-1706.67590726
CPCM Dielectric	-0.04136019	Eh
Nuclear Repulsion	3031.23348179	Eh
Dispersion correction	-0.032121033	Eh

Report data

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