Fenvalerate_CONF10_water

Title:	Fenvalerate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419399
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_CONF10_water
Cl	-3.106267	-2.689965	-0.886465
O	2.859728	0.429529	-0.468035
O	2.659646	0.701558	1.733887
O	-2.003894	1.369330	-1.262312
N	4.691898	3.112924	0.542746
C	2.557496	-1.533918	0.821419
C	3.668447	-2.279692	0.060753
C	1.145191	-1.841664	0.364108
C	5.037435	-1.888705	0.606848
C	3.460082	-3.783965	0.180829
C	2.708534	-0.032462	0.781896
C	0.801779	-1.915380	-0.983188
C	0.145476	-2.022400	1.314397
C	2.756203	1.833381	-0.663163
C	-0.503224	-2.173010	-1.373636
C	-1.164873	-2.281908	0.941557
C	1.368280	2.345230	-0.344309
C	-1.478043	-2.356377	-0.405278
C	0.300219	1.657707	-0.912417
C	1.133149	3.440551	0.472049
C	-0.995682	2.063927	-0.648525
C	3.824650	2.540142	0.050193
C	-0.173424	3.850753	0.707940
C	-1.244961	3.169976	0.155963
C	-3.096674	0.964470	-0.536276
C	-3.024362	0.643923	0.813111
C	-4.288891	0.831965	-1.234064
C	-4.164525	0.190189	1.460894
C	-5.416979	0.368244	-0.574725
C	-5.362913	0.049559	0.775406
H	2.635776	-1.809361	1.876876
H	3.629263	-2.010753	-0.998195
H	5.117629	-2.128112	1.669484
H	5.825153	-2.433670	0.085535
H	5.252572	-0.824524	0.487503
H	3.458893	-4.097536	1.227151
H	4.264075	-4.320016	-0.324834
H	2.520336	-4.108224	-0.266449
H	1.551293	-1.778535	-1.751929
H	0.390083	-1.967071	2.367941
H	2.957167	1.973292	-1.728434
H	-0.751698	-2.232207	-2.424551
H	-1.927646	-2.423254	1.695042
H	0.464800	0.806968	-1.561704
H	1.950417	3.983754	0.928263
H	-0.357548	4.711079	1.337003
H	-2.258211	3.498158	0.349449
H	-2.094786	0.732706	1.360400
H	-4.329553	1.083045	-2.286444
H	-4.107295	-0.060430	2.512166
H	-6.344643	0.262494	-1.121911
H	-6.246139	-0.307122	1.288274

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	1.730299
O2	C14	1.421124
O2	C11	1.341127
O3	C11	1.203105
O4	C21	1.369559
O4	C25	1.373029
N5	C22	1.150133
C6	C11	1.509551
C6	H31	1.093611
C6	C8	1.516063
C6	C7	1.539157
C7	C10	1.523375
C7	H32	1.093268
C7	C9	1.524867
C8	C12	1.392326
C8	C13	1.391095
C9	H33	1.092219
C9	H34	1.090529
C9	H35	1.092249
C10	H36	1.092299
C10	H38	1.090103
C10	H37	1.090619
C12	H39	1.082340
C12	C15	1.386310
C13	C16	1.386856
C13	H40	1.082981
C14	C17	1.513270
C14	C22	1.466277
C14	H41	1.093053
C15	C18	1.386222
C15	H42	1.081511
C16	H43	1.081453
C16	C18	1.384769
C17	C20	1.386166
C17	C19	1.391470
C19	H44	1.082782
C19	C21	1.383479
C20	H45	1.082187
C20	C23	1.389620
C21	C24	1.390211
C23	C24	1.384315
C23	H46	1.081565
C24	H47	1.082504
C25	C27	1.387749
C25	C26	1.388821
C26	H48	1.082367
C26	C28	1.387613
C27	C29	1.386488
C27	H49	1.082681
C28	H50	1.082247
C28	C30	1.387734
C29	C30	1.388286
C29	H51	1.082200
C30	H52	1.081824

Solvation input


CPCM Dielectric	-0.04026449Eh
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	-1706.64175789	Eh
Nuclear Repulsion	3093.76742921	Eh
Electronic Energy	-4800.40918709	Eh
One Electron Energy	-8482.57559822	Eh
Two Electron Energy	3682.16641113	Eh
Potential Energy	-3407.17883208	Eh
Kinetic Energy	1700.53707419	Eh
Virial Ratio	2.00358986
Dispersion correction	-0.034838783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.15676	-15.94944	-0.79268
y	-8.80529	7.65128	-1.15401
z	5.48384	-6.39471	-0.91087
μ [Debye]			4.24547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64175789	Eh
Final Single Point Energy	-1706.67659667
CPCM Dielectric	-0.04026449	Eh
Nuclear Repulsion	3093.76742921	Eh
Dispersion correction	-0.034838783	Eh

Report data

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