Fenvalerate_CONF16_water

Title:	Fenvalerate_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459785
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF16_water
Cl	-2.665804	-2.810779	1.080439
O	2.940880	0.685180	0.677350
O	3.232580	0.268403	-1.497704
O	-2.071691	0.779879	0.189962
N	2.544774	3.254182	2.688520
C	3.147434	-1.573910	0.080861
C	3.858140	-2.514035	-0.902190
C	1.688472	-1.911982	0.319691
C	5.339951	-2.168779	-1.006803
C	3.693596	-3.961957	-0.454252
C	3.144655	-0.132103	-0.367227
C	0.770833	-1.908694	-0.728102
C	1.235533	-2.193019	1.602766
C	2.598176	2.034214	0.377934
C	-0.568751	-2.184631	-0.503550
C	-0.101271	-2.473726	1.845201
C	1.243373	2.138017	-0.283091
C	-0.993022	-2.464908	0.786209
C	0.164770	1.454048	0.262686
C	1.089704	2.902338	-1.430334
C	-1.072085	1.525327	-0.361220
C	2.579662	2.707303	1.677286
C	-0.156693	2.973507	-2.034949
C	-1.241076	2.284105	-1.514384
C	-3.380794	1.158179	0.009597
C	-4.255279	0.240074	-0.549697
C	-3.823702	2.404882	0.431381
C	-5.596960	0.574490	-0.679763
C	-5.164342	2.729282	0.287267
C	-6.054821	1.817513	-0.266556
H	3.665256	-1.628675	1.043760
H	3.399418	-2.404696	-1.889554
H	5.515919	-1.153729	-1.363174
H	5.830712	-2.270699	-0.036181
H	5.840618	-2.845249	-1.700723
H	4.234263	-4.630005	-1.125701
H	2.650677	-4.279021	-0.448722
H	4.092784	-4.110709	0.551862
H	1.091648	-1.687029	-1.738674
H	1.932580	-2.196511	2.431392
H	3.363861	2.514653	-0.239460
H	-1.270405	-2.173652	-1.326611
H	-0.436992	-2.692603	2.849679
H	0.273264	0.859127	1.162775
H	1.935045	3.430683	-1.851427
H	-0.285761	3.559535	-2.934889
H	-2.199957	2.334770	-2.013501
H	-3.893184	-0.727657	-0.872009
H	-3.133196	3.112984	0.872887
H	-6.283512	-0.141563	-1.111935
H	-5.513855	3.698828	0.616588
H	-7.100184	2.074896	-0.372225

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	1.733320
O2	C14	1.423724
O2	C11	1.341871
O3	C11	1.202545
O4	C25	1.374552
O4	C21	1.363344
N5	C22	1.150169
C6	H31	1.094675
C6	C11	1.509834
C6	C8	1.516543
C6	C7	1.534708
C7	H32	1.094198
C7	C10	1.524533
C7	C9	1.525093
C8	C13	1.389394
C8	C12	1.392818
C9	H35	1.090781
C9	H34	1.092402
C9	H33	1.090088
C10	H37	1.090064
C10	H36	1.090620
C10	H38	1.092586
C12	C15	1.386020
C12	H39	1.083196
C13	H40	1.082824
C13	C16	1.387305
C14	C22	1.463457
C14	C17	1.511033
C14	H41	1.094655
C15	C18	1.386376
C15	H42	1.081604
C16	H43	1.081477
C16	C18	1.384472
C17	C20	1.387071
C17	C19	1.388910
C19	C21	1.387137
C19	H44	1.084372
C20	H45	1.082159
C20	C23	1.387130
C21	C24	1.390715
C23	H46	1.081656
C23	C24	1.386416
C24	H47	1.082191
C25	C27	1.388646
C25	C26	1.385803
C26	H48	1.082359
C26	C28	1.388834
C27	H49	1.083113
C27	C29	1.386838
C28	H50	1.082062
C28	C30	1.387618
C29	C30	1.389603
C29	H51	1.081957
C30	H52	1.081756

Solvation input


CPCM Dielectric	-0.03811521Eh
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	-1706.64342240	Eh
Nuclear Repulsion	3034.30927801	Eh
Electronic Energy	-4740.95270040	Eh
One Electron Energy	-8363.99709179	Eh
Two Electron Energy	3623.04439139	Eh
Potential Energy	-3407.18069035	Eh
Kinetic Energy	1700.53726795	Eh
Virial Ratio	2.00359072
Dispersion correction	-0.032652489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.59241	-16.49900	0.09341
y	-7.00951	6.51357	-0.49594
z	-11.06548	9.67075	-1.39474
μ [Debye]			3.77008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.6434224	Eh
Final Single Point Energy	-1706.67607489
CPCM Dielectric	-0.03811521	Eh
Nuclear Repulsion	3034.30927801	Eh
Dispersion correction	-0.032652489	Eh

Report data

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