Fenvalerate_CONF19_water

Title:	Fenvalerate_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419392
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_CONF19_water
Cl	-2.600544	-3.116072	0.085372
O	2.844906	0.710339	0.852288
O	3.436285	0.394257	-1.279464
O	-2.208170	0.656184	0.254227
N	2.211358	3.269820	2.838788
C	3.210244	-1.513981	0.199012
C	4.116098	-2.377552	-0.689447
C	1.746830	-1.913711	0.165495
C	5.577216	-1.974893	-0.517089
C	3.939247	-3.852347	-0.347481
C	3.217971	-0.054925	-0.185136
C	1.024303	-1.881824	-1.024887
C	1.093652	-2.292716	1.332247
C	2.435610	2.039722	0.545602
C	-0.315050	-2.237381	-1.056428
C	-0.245741	-2.654051	1.318688
C	1.112080	2.046736	-0.181161
C	-0.937159	-2.627027	0.119376
C	0.025332	1.379462	0.375327
C	0.993453	2.695893	-1.399803
C	-1.179389	1.362504	-0.306392
C	2.317303	2.711916	1.838978
C	-0.222383	2.669981	-2.070042
C	-1.310329	2.000647	-1.535570
C	-3.474619	1.186305	0.236603
C	-3.709758	2.533585	0.482377
C	-4.527812	0.310842	0.016543
C	-5.015933	3.000807	0.494477
C	-5.829584	0.790996	0.042488
C	-6.080272	2.136343	0.274403
H	3.558279	-1.599232	1.233154
H	3.828477	-2.230011	-1.734867
H	5.764525	-0.933871	-0.781224
H	5.898716	-2.119047	0.516765
H	6.219309	-2.588736	-1.149877
H	2.926698	-4.206107	-0.542164
H	4.163128	-4.042033	0.704769
H	4.618002	-4.463166	-0.943907
H	1.501592	-1.580540	-1.949277
H	1.635296	-2.316282	2.269458
H	3.196478	2.571679	-0.033508
H	-0.861620	-2.211776	-1.989187
H	-0.736096	-2.956862	2.233813
H	0.106095	0.873923	1.331043
H	1.842850	3.213141	-1.826352
H	-0.320562	3.164971	-3.026643
H	-2.248439	1.974293	-2.075093
H	-2.890185	3.216499	0.666746
H	-4.329819	-0.736818	-0.169948
H	-5.199120	4.050358	0.683604
H	-6.649735	0.106164	-0.128223
H	-7.095956	2.508001	0.286752

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	1.734120
O2	C14	1.424373
O2	C11	1.342034
O3	C11	1.202905
O4	C21	1.368054
O4	C25	1.373037
N5	C22	1.149827
C6	H31	1.094461
C6	C11	1.508799
C6	C8	1.517395
C6	C7	1.534824
C7	C10	1.524217
C7	H32	1.094256
C7	C9	1.525355
C8	C12	1.392864
C8	C13	1.389819
C9	H35	1.090645
C9	H34	1.092244
C9	H33	1.090220
C10	H37	1.092398
C10	H38	1.090657
C10	H36	1.090093
C12	H39	1.083085
C12	C15	1.386103
C13	H40	1.082727
C13	C16	1.387343
C14	H41	1.094197
C14	C22	1.462417
C14	C17	1.509955
C15	H42	1.081404
C15	C18	1.386131
C16	H43	1.081479
C16	C18	1.384608
C17	C20	1.385845
C17	C19	1.391386
C19	C21	1.384334
C19	H44	1.084198
C20	C23	1.388578
C20	H45	1.082111
C21	C24	1.391133
C23	H46	1.081545
C23	C24	1.384664
C24	H47	1.082511
C25	C27	1.387111
C25	C26	1.389553
C26	H48	1.082619
C26	C28	1.387276
C27	H49	1.082392
C27	C29	1.387743
C28	H50	1.082074
C28	C30	1.388722
C29	H51	1.082028
C29	C30	1.388016
C30	H52	1.081617

Solvation input


CPCM Dielectric	-0.03745684Eh
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	-1706.64369774	Eh
Nuclear Repulsion	3027.77895981	Eh
Electronic Energy	-4734.42265755	Eh
One Electron Energy	-8350.82922181	Eh
Two Electron Energy	3616.40656426	Eh
Potential Energy	-3407.17796104	Eh
Kinetic Energy	1700.53426329	Eh
Virial Ratio	2.00359266
Dispersion correction	-0.032303867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.82121	-17.52201	0.29919
y	-5.21018	4.77032	-0.43985
z	-6.63832	5.39219	-1.24613
μ [Debye]			3.44395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64369774	Eh
Final Single Point Energy	-1706.67600161
CPCM Dielectric	-0.03745684	Eh
Nuclear Repulsion	3027.77895981	Eh
Dispersion correction	-0.032303867	Eh

Report data

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