Fenvalerate_CONF4_octanol

Title:	Fenvalerate_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459753
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_CONF4_octanol
Cl	-3.065666	-2.571175	-0.358169
O	2.751259	0.727358	0.488364
O	3.551586	-0.198330	-1.391762
O	-1.983058	1.315593	-1.156106
N	4.419804	3.542721	1.063643
C	2.833559	-1.614379	0.435593
C	3.725469	-2.768142	-0.045195
C	1.348619	-1.853435	0.233850
C	5.193716	-2.476545	0.248526
C	3.310297	-4.071717	0.625666
C	3.124525	-0.313500	-0.275807
C	0.831765	-2.104919	-1.035116
C	0.470822	-1.797624	1.309970
C	2.653889	2.017809	-0.108202
C	-0.524670	-2.313378	-1.224020
C	-0.890280	-2.007962	1.138665
C	1.227772	2.498112	0.026827
C	-1.377274	-2.271221	-0.131241
C	0.246961	1.722459	-0.584642
C	0.872636	3.638290	0.730258
C	-1.082518	2.092354	-0.490205
C	3.632819	2.878752	0.555617
C	-0.466164	4.005432	0.804295
C	-1.450018	3.244538	0.198649
C	-3.185342	0.994047	-0.587849
C	-3.342548	0.801276	0.778439
C	-4.249039	0.800921	-1.458222
C	-4.582059	0.413998	1.266573
C	-5.478803	0.403498	-0.955917
C	-5.653726	0.212338	0.408178
H	3.008169	-1.465325	1.505879
H	3.600933	-2.883011	-1.126314
H	5.556632	-1.577826	-0.251221
H	5.360744	-2.351174	1.321230
H	5.822499	-3.303127	-0.085735
H	3.382223	-3.997876	1.713622
H	3.962694	-4.886260	0.308482
H	2.288143	-4.361957	0.379749
H	1.485917	-2.141787	-1.897954
H	0.849885	-1.594805	2.304234
H	2.931194	1.976540	-1.165796
H	-0.909685	-2.510463	-2.215470
H	-1.556974	-1.970530	1.989928
H	0.504528	0.832998	-1.148755
H	1.618918	4.251682	1.218888
H	-0.744722	4.901335	1.343335
H	-2.487295	3.548862	0.259476
H	-2.513222	0.936904	1.461240
H	-4.109085	0.951698	-2.521951
H	-4.704246	0.261734	2.331509
H	-6.305385	0.249352	-1.638002
H	-6.615689	-0.093971	0.798119

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	1.729779
O2	C11	1.344124
O2	C14	1.425004
O3	C11	1.200417
O4	C21	1.362995
O4	C25	1.368135
N5	C22	1.148168
C6	C7	1.535523
C6	C8	1.517529
C6	C11	1.510972
C6	H31	1.094631
C7	C9	1.525467
C7	H32	1.094314
C7	C10	1.523722
C8	C12	1.393075
C8	C13	1.389848
C9	H35	1.091025
C9	H34	1.092845
C9	H33	1.090482
C10	H37	1.090737
C10	H36	1.092828
C10	H38	1.090648
C12	H39	1.083404
C12	C15	1.385300
C13	C16	1.387871
C13	H40	1.083229
C14	C17	1.510872
C14	H41	1.094124
C14	C22	1.462936
C15	C18	1.386678
C15	H42	1.081689
C16	H43	1.081911
C16	C18	1.385327
C17	C20	1.385981
C17	C19	1.391949
C19	C21	1.383205
C19	H44	1.084299
C20	H45	1.082564
C20	C23	1.390201
C21	C24	1.391799
C23	C24	1.383378
C23	H46	1.082036
C24	H47	1.082708
C25	C27	1.387911
C25	C26	1.388747
C26	H48	1.082771
C26	C28	1.387316
C27	H49	1.083439
C27	C29	1.386569
C28	C30	1.387796
C28	H50	1.082683
C29	C30	1.388487
C29	H51	1.082700
C30	H52	1.082244

Solvation input


CPCM Dielectric	-0.03035118Eh
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	-1706.65570130	Eh
Nuclear Repulsion	3046.44304918	Eh
Electronic Energy	-4753.09875048	Eh
One Electron Energy	-8387.40997998	Eh
Two Electron Energy	3634.31122950	Eh
Potential Energy	-3407.18966268	Eh
Kinetic Energy	1700.53396138	Eh
Virial Ratio	2.00359989
Dispersion correction	-0.033192181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.02619	-15.26691	-1.24073
y	-10.70603	9.92456	-0.78147
z	5.19666	-4.66283	0.53384
μ [Debye]			3.96641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.6557013	Eh
Final Single Point Energy	-1706.68889348
CPCM Dielectric	-0.03035118	Eh
Nuclear Repulsion	3046.44304918	Eh
Dispersion correction	-0.033192181	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License