Fenvalerate_CONF6_water

Title:	Fenvalerate_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459806
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_CONF6_water
Cl	-2.725873	-2.358050	-0.855982
O	2.954921	0.750032	0.817944
O	3.804118	0.112277	-1.152095
O	-2.076651	0.923271	0.864018
N	2.657630	3.720710	2.263094
C	3.106348	-1.568324	0.442163
C	4.045462	-2.623401	-0.156587
C	1.640292	-1.794516	0.118188
C	5.484333	-2.370944	0.279072
C	3.607434	-4.019555	0.267710
C	3.373901	-0.172756	-0.065958
C	0.707290	-1.967000	1.133898
C	1.198732	-1.798061	-1.202910
C	2.579406	2.021294	0.282714
C	-0.638622	-2.149775	0.847772
C	-0.141173	-1.973450	-1.505699
C	1.195724	1.903117	-0.305837
C	-1.049646	-2.148143	-0.474271
C	0.135452	1.567968	0.527446
C	1.007413	2.007238	-1.675976
C	-1.114365	1.320277	-0.016751
C	2.625996	2.958317	1.402888
C	-0.252197	1.762142	-2.206865
C	-1.314095	1.404840	-1.391391
C	-3.406863	1.174438	0.646411
C	-4.296750	0.188037	1.047284
C	-3.867300	2.378007	0.128008
C	-5.660155	0.403478	0.914604
C	-5.234491	2.574182	-0.010196
C	-6.135749	1.592451	0.378672
H	3.219045	-1.574901	1.530468
H	3.991372	-2.563231	-1.247702
H	5.578790	-2.443295	1.364854
H	6.152757	-3.113159	-0.158965
H	5.850913	-1.388946	-0.022099
H	2.614711	-4.272771	-0.104721
H	3.590897	-4.113599	1.355976
H	4.301142	-4.767775	-0.117550
H	1.030074	-1.960531	2.167437
H	1.898072	-1.662750	-2.018247
H	3.294327	2.374671	-0.465610
H	-1.351834	-2.285524	1.649350
H	-0.469932	-1.968197	-2.535852
H	0.272538	1.478861	1.599232
H	1.834489	2.266731	-2.323458
H	-0.406341	1.828572	-3.275342
H	-2.279094	1.187201	-1.829633
H	-3.921980	-0.738306	1.461992
H	-3.177874	3.159392	-0.165034
H	-6.351381	-0.367756	1.227876
H	-5.593840	3.508917	-0.419792
H	-7.199510	1.753878	0.267911

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	1.731907
O2	C14	1.429542
O2	C11	1.344755
O3	C11	1.202507
O4	C25	1.371095
O4	C21	1.363584
N5	C22	1.149869
C6	H31	1.094144
C6	C11	1.509100
C6	C8	1.518368
C6	C7	1.534153
C7	H32	1.094111
C7	C10	1.523530
C7	C9	1.524429
C8	C13	1.392942
C8	C12	1.389932
C9	H33	1.092282
C9	H34	1.090665
C9	H35	1.090598
C10	H37	1.092447
C10	H36	1.090102
C10	H38	1.090637
C12	C15	1.388076
C12	H39	1.082790
C13	H40	1.082663
C13	C16	1.384842
C14	C22	1.461155
C14	C17	1.508288
C14	H41	1.093607
C15	C18	1.384464
C15	H42	1.081493
C16	H43	1.081353
C16	C18	1.385527
C17	C20	1.386933
C17	C19	1.389555
C19	H44	1.084185
C19	C21	1.385476
C20	H45	1.081954
C20	C23	1.388716
C21	C24	1.391646
C23	H46	1.081581
C23	C24	1.385745
C24	H47	1.081964
C25	C26	1.387654
C25	C27	1.389000
C26	H48	1.081918
C26	C28	1.386684
C27	C29	1.388091
C27	H49	1.082471
C28	H50	1.082005
C28	C30	1.388189
C29	C30	1.388265
C29	H51	1.081957
C30	H52	1.081626

Solvation input


CPCM Dielectric	-0.03588568Eh
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	-1706.64181455	Eh
Nuclear Repulsion	3079.06838711	Eh
Electronic Energy	-4785.71020166	Eh
One Electron Energy	-8453.14763897	Eh
Two Electron Energy	3667.43743731	Eh
Potential Energy	-3407.18855156	Eh
Kinetic Energy	1700.54673701	Eh
Virial Ratio	2.00358419
Dispersion correction	-0.034993217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.84181	-16.20642	-0.36461
y	-10.99122	9.81142	-1.17979
z	-0.79007	-0.29685	-1.08692
μ [Debye]			4.18143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64181455	Eh
Final Single Point Energy	-1706.67680777
CPCM Dielectric	-0.03588568	Eh
Nuclear Repulsion	3079.06838711	Eh
Dispersion correction	-0.034993217	Eh

Report data

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