Fenvalerate_CONF20_water

Title:	Fenvalerate_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412573
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF20_water
Cl	-2.514536	-1.958381	2.246068
O	3.114710	0.671833	0.107556
O	2.538702	-0.084739	-1.919137
O	-2.066151	2.142080	-1.486602
N	4.027198	3.627931	1.243233
C	3.005193	-1.660841	-0.141658
C	3.448927	-2.756288	-1.116835
C	1.631638	-1.853172	0.475506
C	4.855725	-2.470311	-1.631119
C	3.406063	-4.117399	-0.433321
C	2.885789	-0.299729	-0.787452
C	1.436855	-1.630736	1.834008
C	0.525988	-2.146831	-0.318741
C	2.598695	1.972243	-0.184768
C	0.168498	-1.678800	2.394523
C	-0.745309	-2.211341	0.227055
C	1.138671	2.023656	0.191314
C	-0.915905	-1.953937	1.578616
C	0.175790	2.077708	-0.805738
C	0.765749	1.910088	1.526372
C	-1.169394	2.033774	-0.460445
C	3.401385	2.890541	0.621230
C	-0.578704	1.865357	1.853935
C	-1.554298	1.928823	0.869775
C	-3.294128	1.529185	-1.390667
C	-3.417841	0.209236	-0.977274
C	-4.405595	2.260854	-1.778676
C	-4.674771	-0.375323	-0.945265
C	-5.656616	1.658735	-1.757074
C	-5.797818	0.343910	-1.335073
H	3.737618	-1.600898	0.668978
H	2.765210	-2.777722	-1.970269
H	4.925407	-1.520363	-2.162622
H	5.573160	-2.444435	-0.807810
H	5.176064	-3.250857	-2.322263
H	4.055105	-4.136932	0.445408
H	3.749880	-4.896402	-1.114886
H	2.400235	-4.387186	-0.110388
H	2.283224	-1.400914	2.469136
H	0.641894	-2.324803	-1.380394
H	2.747669	2.241079	-1.234686
H	0.033373	-1.486880	3.450276
H	-1.592853	-2.449255	-0.401551
H	0.463827	2.156676	-1.846869
H	1.512526	1.853570	2.308704
H	-0.878037	1.782234	2.889869
H	-2.599430	1.903129	1.149056
H	-2.544971	-0.359913	-0.685792
H	-4.292315	3.288193	-2.100618
H	-4.771819	-1.401876	-0.616390
H	-6.524500	2.226908	-2.064930
H	-6.775394	-0.118616	-1.311694

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	1.732378
O2	C11	1.340663
O2	C14	1.429262
O3	C11	1.203080
O4	C25	1.375780
O4	C21	1.367078
N5	C22	1.149902
C6	H31	1.094153
C6	C8	1.518070
C6	C7	1.532277
C6	C11	1.511269
C7	C10	1.523697
C7	C9	1.524910
C7	H32	1.093745
C8	C12	1.390304
C8	C13	1.392669
C9	H34	1.092346
C9	H35	1.090665
C9	H33	1.090758
C10	H38	1.090303
C10	H36	1.092612
C10	H37	1.090682
C12	H39	1.082842
C12	C15	1.387522
C13	H40	1.082689
C13	C16	1.385009
C14	C17	1.508559
C14	H41	1.093981
C14	C22	1.461922
C15	H42	1.081530
C15	C18	1.384678
C16	H43	1.081702
C16	C18	1.386390
C17	C20	1.390809
C17	C19	1.387146
C19	C21	1.389488
C19	H44	1.083123
C20	H45	1.083011
C20	C23	1.384504
C21	C24	1.388759
C23	H46	1.081512
C23	C24	1.387221
C24	H47	1.082109
C25	C27	1.386091
C25	C26	1.388691
C26	C28	1.386581
C26	H48	1.082033
C27	H49	1.082545
C27	C29	1.388549
C28	H50	1.082307
C28	C30	1.389417
C29	H51	1.082044
C29	C30	1.388088
C30	H52	1.081726

Solvation input


CPCM Dielectric	-0.03667368Eh
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	-1706.64209211	Eh
Nuclear Repulsion	3049.17689786	Eh
Electronic Energy	-4755.81898997	Eh
One Electron Energy	-8392.81153568	Eh
Two Electron Energy	3636.99254571	Eh
Potential Energy	-3407.17159498	Eh
Kinetic Energy	1700.52950287	Eh
Virial Ratio	2.00359452
Dispersion correction	-0.033792431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.83864	-13.54457	-0.70593
y	-15.25271	13.59944	-1.65328
z	-9.73665	9.85324	0.11660
μ [Debye]			4.57895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64209211	Eh
Final Single Point Energy	-1706.67588454
CPCM Dielectric	-0.03667368	Eh
Nuclear Repulsion	3049.17689786	Eh
Dispersion correction	-0.033792431	Eh

Report data

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