Fenvalerate_CONF209_octanol

Title:	Fenvalerate_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459742
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_CONF209_octanol
Cl	-2.723843	-3.974645	1.079212
O	2.016924	0.447060	0.099523
O	3.627938	0.067554	1.591700
O	-2.406887	2.974023	-1.403505
N	1.270102	2.318548	2.838696
C	2.824690	-1.765477	0.234320
C	3.373869	-1.866344	-1.207170
C	1.424800	-2.315106	0.412529
C	4.736777	-1.193804	-1.330427
C	3.465964	-3.329616	-1.619704
C	2.890060	-0.342334	0.735931
C	0.404312	-2.076005	-0.505390
C	1.132158	-3.074137	1.540574
C	2.048080	1.840993	0.386412
C	-0.868796	-2.586667	-0.308993
C	-0.138858	-3.586898	1.757976
C	1.145366	2.507299	-0.617993
C	-1.131382	-3.336637	0.826750
C	-0.236593	2.428383	-0.477974
C	1.715232	3.129104	-1.717815
C	-1.049026	2.972935	-1.462412
C	1.616054	2.089410	1.767866
C	0.889143	3.677881	-2.689885
C	-0.486329	3.598730	-2.571498
C	-3.080913	2.130496	-0.557075
C	-2.911144	0.753188	-0.616773
C	-3.993237	2.698432	0.317841
C	-3.663898	-0.055271	0.222083
C	-4.750204	1.876355	1.141424
C	-4.584123	0.499555	1.101715
H	3.497520	-2.334186	0.882187
H	2.685087	-1.357023	-1.887059
H	5.453685	-1.607922	-0.617871
H	5.142364	-1.347128	-2.331769
H	4.692908	-0.114233	-1.172741
H	2.503729	-3.839514	-1.563753
H	4.168489	-3.873167	-0.983441
H	3.819473	-3.414339	-2.648783
H	0.586690	-1.494143	-1.399250
H	1.908001	-3.276844	2.269023
H	3.066254	2.229497	0.288421
H	-1.643982	-2.401110	-1.040516
H	-0.343631	-4.175311	2.642237
H	-0.668112	1.951383	0.393760
H	2.791710	3.183393	-1.818916
H	1.321614	4.167019	-3.552569
H	-1.129589	4.025128	-3.331289
H	-2.203449	0.313107	-1.308579
H	-4.115829	3.773773	0.347546
H	-3.534506	-1.128966	0.183900
H	-5.467133	2.318802	1.820485
H	-5.170083	-0.139496	1.749047

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	1.733991
O2	C14	1.423490
O2	C11	1.338105
O3	C11	1.202004
O4	C21	1.359139
O4	C25	1.371967
N5	C22	1.148418
C6	H31	1.093555
C6	C8	1.514445
C6	C7	1.545854
C6	C11	1.510372
C7	C9	1.524802
C7	C10	1.523099
C7	H32	1.093653
C8	C13	1.390774
C8	C12	1.393248
C9	H35	1.091908
C9	H34	1.091190
C9	H33	1.092331
C10	H37	1.092621
C10	H38	1.091398
C10	H36	1.090423
C12	C15	1.385695
C12	H39	1.082040
C13	H40	1.083356
C13	C16	1.387685
C14	H41	1.094174
C14	C22	1.468595
C14	C17	1.505884
C15	H42	1.081883
C15	C18	1.386116
C16	C18	1.383805
C16	H43	1.081702
C17	C20	1.386000
C17	C19	1.391274
C19	H44	1.083355
C19	C21	1.387697
C20	H45	1.082577
C20	C23	1.388704
C21	C24	1.392235
C23	C24	1.382824
C23	H46	1.081901
C24	H47	1.082996
C25	C26	1.389015
C25	C27	1.385772
C26	C28	1.387056
C26	H48	1.083097
C27	H49	1.082714
C27	C29	1.388200
C28	C30	1.388668
C28	H50	1.082137
C29	H51	1.082068
C29	C30	1.387349
C30	H52	1.082023

Solvation input


CPCM Dielectric	-0.03543437Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.65693150	Eh
Nuclear Repulsion	2988.53332596	Eh
Electronic Energy	-4695.19025746	Eh
One Electron Energy	-8271.31184765	Eh
Two Electron Energy	3576.12159020	Eh
Potential Energy	-3407.19597220	Eh
Kinetic Energy	1700.53904070	Eh
Virial Ratio	2.00359762
Dispersion correction	-0.030242248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.00799	-19.25449	0.75350
y	-2.37968	1.87239	-0.50729
z	-14.00087	11.43539	-2.56548
μ [Debye]			6.91762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.6569315	Eh
Final Single Point Energy	-1706.68717375
CPCM Dielectric	-0.03543437	Eh
Nuclear Repulsion	2988.53332596	Eh
Dispersion correction	-0.030242248	Eh

Report data

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