Fenvalerate_CONF43_water

Title:	Fenvalerate_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459801
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_CONF43_water
Cl	-1.486452	-3.558820	2.620346
O	2.945389	0.767892	0.185908
O	2.425496	0.119160	-1.889090
O	-2.373681	1.939296	-1.695727
N	2.961906	3.613797	1.862759
C	3.344999	-1.490690	-0.328906
C	3.869114	-2.384479	-1.460048
C	2.142772	-2.054631	0.405344
C	5.124265	-1.780500	-2.080146
C	4.166205	-3.781970	-0.930213
C	2.884617	-0.134428	-0.806741
C	0.969442	-2.361496	-0.279651
C	2.176116	-2.228109	1.783816
C	2.150106	1.940617	0.029143
C	-0.147126	-2.830254	0.393276
C	1.067183	-2.696974	2.473752
C	0.686121	1.610536	0.201758
C	-0.087979	-2.990461	1.768896
C	-0.216117	1.964648	-0.788028
C	0.264485	0.909632	1.327218
C	-1.551089	1.603982	-0.656894
C	2.609865	2.861224	1.067678
C	-1.066375	0.541358	1.434322
C	-1.980377	0.875924	0.444808
C	-3.694978	2.244409	-1.478666
C	-4.602074	1.802344	-2.430803
C	-4.113535	3.016119	-0.401735
C	-5.942767	2.136666	-2.303221
C	-5.459586	3.330733	-0.280385
C	-6.378886	2.895509	-1.225846
H	4.148731	-1.345666	0.399559
H	3.099377	-2.465778	-2.233369
H	4.950798	-0.792206	-2.507141
H	5.918522	-1.686862	-1.336073
H	5.499222	-2.417245	-2.882366
H	3.272922	-4.282865	-0.556826
H	4.895088	-3.747713	-0.116840
H	4.583572	-4.407059	-1.720534
H	0.909605	-2.232908	-1.353219
H	3.077763	-1.992025	2.335015
H	2.328217	2.423064	-0.937003
H	-1.052886	-3.058740	-0.151684
H	1.108714	-2.825711	3.546797
H	0.114179	2.510388	-1.663746
H	0.964086	0.642317	2.108879
H	-1.400920	-0.023435	2.294254
H	-3.012553	0.564795	0.538962
H	-4.258813	1.209027	-3.268734
H	-3.406822	3.373827	0.336178
H	-6.647484	1.796754	-3.050630
H	-5.787548	3.926787	0.561086
H	-7.425541	3.149314	-1.125241

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	1.733126
O2	C14	1.425600
O2	C11	1.342843
O3	C11	1.202738
O4	C25	1.373330
O4	C21	1.366846
N5	C22	1.149979
C6	H31	1.094385
C6	C11	1.509876
C6	C7	1.533961
C6	C8	1.517400
C7	C10	1.523801
C7	H32	1.094134
C7	C9	1.524702
C8	C12	1.392870
C8	C13	1.389745
C9	H33	1.090477
C9	H34	1.092363
C9	H35	1.090685
C10	H38	1.090660
C10	H36	1.090077
C10	H37	1.092712
C12	C15	1.385384
C12	H39	1.082896
C13	H40	1.082831
C13	C16	1.387652
C14	C22	1.462002
C14	H41	1.094494
C14	C17	1.510629
C15	H42	1.081475
C15	C18	1.386180
C16	H43	1.081538
C16	C18	1.384686
C17	C20	1.391296
C17	C19	1.385318
C19	H44	1.083425
C19	C21	1.389038
C20	H45	1.082540
C20	C23	1.385022
C21	C24	1.388562
C23	C24	1.387974
C23	H46	1.081848
C24	H47	1.082152
C25	C26	1.387375
C25	C27	1.389427
C26	C28	1.387626
C26	H48	1.082581
C27	H49	1.082550
C27	C29	1.387646
C28	H50	1.082029
C28	C30	1.388085
C29	H51	1.082087
C29	C30	1.388679
C30	H52	1.081677

Solvation input


CPCM Dielectric	-0.03682000Eh
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	-1706.64300035	Eh
Nuclear Repulsion	2952.96771828	Eh
Electronic Energy	-4659.61071862	Eh
One Electron Energy	-8200.54627538	Eh
Two Electron Energy	3540.93555676	Eh
Potential Energy	-3407.16628833	Eh
Kinetic Energy	1700.52328798	Eh
Virial Ratio	2.00359872
Dispersion correction	-0.031149792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.05013	-13.33221	-0.28208
y	-5.84123	4.61893	-1.22230
z	-13.86857	13.54799	-0.32058
μ [Debye]			3.29097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64300035	Eh
Final Single Point Energy	-1706.67415014
CPCM Dielectric	-0.03682	Eh
Nuclear Repulsion	2952.96771828	Eh
Dispersion correction	-0.031149792	Eh

Report data

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