Fenvalerate_CONF93_water

Title:	Fenvalerate_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459816
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_CONF93_water
Cl	-2.053927	-3.210416	3.288331
O	2.293548	0.619155	0.539796
O	2.700938	0.558175	-1.650604
O	-2.383612	2.514147	-0.314647
N	2.600316	2.751847	3.030654
C	2.368126	-1.520781	-0.439906
C	2.360392	-2.284183	-1.780241
C	1.258664	-1.918228	0.502945
C	2.640594	-3.763171	-1.542164
C	1.085214	-2.114190	-2.597560
C	2.456668	-0.022776	-0.626961
C	-0.046976	-1.469045	0.319397
C	1.516547	-2.776772	1.566085
C	2.425579	2.032634	0.523665
C	-1.069002	-1.861859	1.168070
C	0.506915	-3.182224	2.427840
C	1.255003	2.738245	-0.121824
C	-0.781272	-2.719083	2.218365
C	-0.036384	2.272698	0.080796
C	1.483257	3.875859	-0.884093
C	-1.094259	2.945964	-0.510919
C	2.522126	2.416528	1.933095
C	0.410506	4.553896	-1.442513
C	-0.884115	4.086463	-1.269354
C	-2.739695	1.274784	-0.782913
C	-3.813573	0.657803	-0.152857
C	-2.104798	0.665531	-1.858242
C	-4.256639	-0.573944	-0.609617
C	-2.555489	-0.572794	-2.297251
C	-3.628496	-1.198863	-1.679668
H	3.317120	-1.772457	0.053265
H	3.194437	-1.885065	-2.364051
H	3.566306	-3.914230	-0.984481
H	1.833635	-4.244732	-0.987031
H	2.739707	-4.286931	-2.493450
H	0.234785	-2.609089	-2.126144
H	1.216834	-2.569794	-3.580122
H	0.818373	-1.069038	-2.758154
H	-0.287699	-0.793545	-0.491077
H	2.524205	-3.136697	1.733912
H	3.359305	2.336769	0.038680
H	-2.074833	-1.496981	1.007942
H	0.729677	-3.847380	3.250957
H	-0.226977	1.397815	0.690913
H	2.494036	4.230789	-1.039498
H	0.583379	5.441951	-2.034751
H	-1.723441	4.601876	-1.717828
H	-4.298435	1.142169	0.685299
H	-1.269772	1.139343	-2.358487
H	-5.093326	-1.051067	-0.116369
H	-2.057124	-1.046127	-3.133364
H	-3.972599	-2.163109	-2.028303

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	1.733749
O2	C14	1.419724
O2	C11	1.341643
O3	C11	1.202089
O4	C21	1.373834
O4	C25	1.371892
N5	C22	1.150299
C6	H31	1.098703
C6	C11	1.512233
C6	C8	1.509251
C6	C7	1.542511
C7	C9	1.524008
C7	C10	1.524135
C7	H32	1.093508
C8	C13	1.390636
C8	C12	1.392893
C9	H34	1.091447
C9	H35	1.090455
C9	H33	1.091225
C10	H37	1.091021
C10	H38	1.090567
C10	H36	1.091049
C12	C15	1.385311
C12	H39	1.082181
C13	H40	1.083091
C13	C16	1.387937
C14	C17	1.511553
C14	C22	1.463963
C14	H41	1.095241
C15	C18	1.385908
C15	H42	1.081884
C16	C18	1.384848
C16	H43	1.081470
C17	C20	1.388279
C17	C19	1.387613
C19	C21	1.386547
C19	H44	1.083508
C20	H45	1.082497
C20	C23	1.386493
C21	C24	1.385685
C23	H46	1.081329
C23	C24	1.387271
C24	H47	1.082242
C25	C27	1.389466
C25	C26	1.389550
C26	H48	1.082685
C26	C28	1.386412
C27	C29	1.388992
C27	H49	1.082595
C28	H50	1.082121
C28	C30	1.389279
C29	H51	1.082357
C29	C30	1.387341
C30	H52	1.081538

Solvation input


CPCM Dielectric	-0.03921319Eh
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	-1706.64188254	Eh
Nuclear Repulsion	3069.07196689	Eh
Electronic Energy	-4775.71384944	Eh
One Electron Energy	-8432.32490217	Eh
Two Electron Energy	3656.61105273	Eh
Potential Energy	-3407.17211008	Eh
Kinetic Energy	1700.53022754	Eh
Virial Ratio	2.00359397
Dispersion correction	-0.034231457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96156	-7.16992	0.79164
y	-9.63482	8.89381	-0.74101
z	-24.85253	22.80487	-2.04766
μ [Debye]			5.88946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64188254	Eh
Final Single Point Energy	-1706.676114
CPCM Dielectric	-0.03921319	Eh
Nuclear Repulsion	3069.07196689	Eh
Dispersion correction	-0.034231457	Eh

Report data

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