Fenvalerate_CONF52_water

Title:	Fenvalerate_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459805
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_CONF52_water
Cl	-2.865468	-3.299385	1.704701
O	2.242779	0.507410	-0.147038
O	3.694664	-0.114580	1.424152
O	-2.190665	2.451149	-1.716143
N	1.406042	1.975374	2.806338
C	2.716298	-1.797242	-0.016965
C	3.025764	-1.934952	-1.520010
C	1.303119	-2.176143	0.381127
C	4.452842	-1.486519	-1.814761
C	2.819695	-3.378718	-1.959969
C	2.972614	-0.403418	0.505157
C	0.188715	-1.754987	-0.342083
C	1.098819	-2.938881	1.525760
C	2.241653	1.844377	0.327606
C	-1.094392	-2.088474	0.061567
C	-0.178047	-3.286435	1.942725
C	1.272881	2.630165	-0.520021
C	-1.266788	-2.856792	1.202988
C	-0.014710	2.134963	-0.703075
C	1.660413	3.836867	-1.078602
C	-0.920889	2.873065	-1.447197
C	1.791384	1.886075	1.725669
C	0.741971	4.560299	-1.829527
C	-0.545909	4.089108	-2.011409
C	-2.851393	1.574978	-0.888637
C	-2.838121	1.700943	0.494846
C	-3.609903	0.590066	-1.504483
C	-3.590489	0.821331	1.260074
C	-4.372117	-0.270347	-0.726572
C	-4.361806	-0.163175	0.657031
H	3.407228	-2.449086	0.524431
H	2.342148	-1.300524	-2.090591
H	4.620209	-0.432954	-1.582720
H	5.175410	-2.073500	-1.243779
H	4.681839	-1.618755	-2.872663
H	3.064210	-3.492042	-3.016754
H	1.789287	-3.708861	-1.825909
H	3.464211	-4.056605	-1.395985
H	0.303452	-1.163039	-1.240509
H	1.948949	-3.276383	2.105696
H	3.242314	2.283669	0.276835
H	-1.946824	-1.753608	-0.514528
H	-0.313940	-3.886165	2.832344
H	-0.299964	1.187063	-0.262703
H	2.665595	4.209688	-0.931792
H	1.031762	5.502870	-2.273720
H	-1.261828	4.654941	-2.593724
H	-2.257535	2.476134	0.978714
H	-3.613270	0.507423	-2.583921
H	-3.578265	0.917412	2.337768
H	-4.970447	-1.032101	-1.208849
H	-4.950034	-0.839931	1.260900

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	1.733027
O2	C14	1.418721
O2	C11	1.337021
O3	C11	1.203883
O4	C21	1.364799
O4	C25	1.374410
N5	C22	1.150786
C6	H31	1.093341
C6	C8	1.516284
C6	C7	1.540739
C6	C11	1.510316
C7	C9	1.524638
C7	C10	1.523315
C7	H32	1.093340
C8	C13	1.390573
C8	C12	1.393665
C9	H33	1.091721
C9	H34	1.092095
C9	H35	1.090451
C10	H36	1.090607
C10	H37	1.090278
C10	H38	1.092250
C12	C15	1.385825
C12	H39	1.082006
C13	H40	1.083030
C13	C16	1.387458
C14	H41	1.094019
C14	C22	1.469374
C14	C17	1.508129
C15	C18	1.386678
C15	H42	1.081971
C16	C18	1.384616
C16	H43	1.081464
C17	C20	1.385036
C17	C19	1.391627
C19	H44	1.083426
C19	C21	1.385522
C20	H45	1.082100
C20	C23	1.389524
C21	C24	1.392015
C23	H46	1.081539
C23	C24	1.383379
C24	H47	1.082496
C25	C27	1.387319
C25	C26	1.389269
C26	H48	1.082649
C26	C28	1.387569
C27	C29	1.387958
C27	H49	1.082602
C28	H50	1.082038
C28	C30	1.388468
C29	H51	1.082062
C29	C30	1.387786
C30	H52	1.081050

Solvation input


CPCM Dielectric	-0.03978498Eh
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	-1706.64278327	Eh
Nuclear Repulsion	3044.59921006	Eh
Electronic Energy	-4751.24199333	Eh
One Electron Energy	-8383.78688038	Eh
Two Electron Energy	3632.54488705	Eh
Potential Energy	-3407.16737198	Eh
Kinetic Energy	1700.52458871	Eh
Virial Ratio	2.00359783
Dispersion correction	-0.032436542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.53531	-16.84623	0.68908
y	-4.05007	3.96728	-0.08279
z	-16.73917	14.14842	-2.59075
μ [Debye]			6.81735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64278327	Eh
Final Single Point Energy	-1706.67521981
CPCM Dielectric	-0.03978498	Eh
Nuclear Repulsion	3044.59921006	Eh
Dispersion correction	-0.032436542	Eh

Report data

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