Fenvalerate_CONF46_water

Title:	Fenvalerate_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459802
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_CONF46_water
Cl	-2.666883	-2.594360	-2.742454
O	2.752146	0.628467	0.376484
O	1.274048	0.237723	2.002883
O	-2.434649	2.260648	-0.342665
N	2.392424	3.237690	2.625197
C	2.132462	-1.637010	0.773884
C	3.480223	-2.080177	0.184903
C	0.945663	-1.896599	-0.133802
C	4.606451	-1.851390	1.187189
C	3.417994	-3.554088	-0.199453
C	2.013509	-0.176266	1.147350
C	0.851472	-1.301106	-1.390187
C	-0.091250	-2.717058	0.295431
C	2.449294	2.022546	0.312780
C	-0.256238	-1.511507	-2.196296
C	-1.202253	-2.946366	-0.503064
C	1.221121	2.238610	-0.534838
C	-1.276094	-2.333802	-1.742854
C	-0.053291	2.244210	0.014891
C	1.392408	2.313593	-1.913227
C	-1.155801	2.264553	-0.828994
C	2.379803	2.656919	1.631833
C	0.281907	2.371121	-2.740074
C	-0.996790	2.327362	-2.205145
C	-2.738308	1.488981	0.754636
C	-3.650402	2.009605	1.660472
C	-2.200199	0.220606	0.935240
C	-4.021901	1.252516	2.763100
C	-2.568593	-0.517012	2.050532
C	-3.477917	-0.007786	2.968411
H	1.968407	-2.194442	1.700976
H	3.686437	-1.502620	-0.720613
H	4.709992	-0.806131	1.480491
H	4.440056	-2.435020	2.095322
H	5.562194	-2.164279	0.765007
H	2.680278	-3.749126	-0.978106
H	3.166964	-4.175979	0.663045
H	4.385459	-3.887757	-0.576531
H	1.646360	-0.667289	-1.761632
H	-0.037234	-3.188044	1.268927
H	3.316215	2.461491	-0.184999
H	-0.318311	-1.036652	-3.166094
H	-2.000096	-3.587535	-0.153597
H	-0.192964	2.223317	1.087580
H	2.388367	2.319254	-2.337283
H	0.409877	2.432410	-3.812240
H	-1.865882	2.347791	-2.849976
H	-4.066834	2.996383	1.503158
H	-1.500306	-0.193383	0.220691
H	-4.734567	1.658760	3.468689
H	-2.143143	-1.501633	2.195201
H	-3.761508	-0.589602	3.835123

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	1.732450
O2	C11	1.336942
O2	C14	1.428017
O3	C11	1.204212
O4	C25	1.375408
O4	C21	1.368204
N5	C22	1.150750
C6	H31	1.094141
C6	C7	1.536150
C6	C8	1.516500
C6	C11	1.512415
C7	H32	1.093643
C7	C10	1.524472
C7	C9	1.524897
C8	C12	1.393552
C8	C13	1.390174
C9	H34	1.092253
C9	H35	1.090680
C9	H33	1.090556
C10	H37	1.092551
C10	H36	1.090213
C10	H38	1.090647
C12	H39	1.082378
C12	C15	1.386038
C13	H40	1.082793
C13	C16	1.387265
C14	H41	1.091791
C14	C17	1.507829
C14	C22	1.465319
C15	H42	1.081595
C15	C18	1.386321
C16	H43	1.081563
C16	C18	1.384834
C17	C20	1.391013
C17	C19	1.387933
C19	C21	1.388555
C19	H44	1.081946
C20	H45	1.082492
C20	C23	1.385712
C21	C24	1.386730
C23	H46	1.081514
C23	C24	1.386770
C24	H47	1.082379
C25	C27	1.389588
C25	C26	1.386904
C26	C28	1.388158
C26	H48	1.082541
C27	H49	1.082505
C27	C29	1.386965
C28	H50	1.082027
C28	C30	1.387960
C29	H51	1.082319
C29	C30	1.388770
C30	H52	1.081722

Solvation input


CPCM Dielectric	-0.04351636Eh
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	-1706.64016145	Eh
Nuclear Repulsion	3126.18693861	Eh
Electronic Energy	-4832.82710005	Eh
One Electron Energy	-8547.25274759	Eh
Two Electron Energy	3714.42564754	Eh
Potential Energy	-3407.17393311	Eh
Kinetic Energy	1700.53377166	Eh
Virial Ratio	2.00359087
Dispersion correction	-0.035886018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.25362	-18.75002	1.50360
y	-10.68769	9.29099	-1.39670
z	7.07879	-9.09338	-2.01459
μ [Debye]			7.30968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64016145	Eh
Final Single Point Energy	-1706.67604746
CPCM Dielectric	-0.04351636	Eh
Nuclear Repulsion	3126.18693861	Eh
Dispersion correction	-0.035886018	Eh

Report data

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