Fenvalerate_CONF55_octanol

Title:	Fenvalerate_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459760
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_CONF55_octanol
Cl	-2.462363	-3.283560	0.616459
O	2.845448	0.791981	0.796177
O	3.569892	0.484989	-1.294327
O	-2.152567	0.872521	0.322783
N	2.406440	3.364061	2.808033
C	3.259489	-1.424938	0.180401
C	4.160804	-2.317138	-0.700169
C	1.817913	-1.881402	0.276606
C	4.467081	-3.615280	0.038159
C	3.613474	-2.626353	-2.088291
C	3.268442	0.029062	-0.225616
C	0.891487	-1.599148	-0.726260
C	1.388859	-2.601119	1.387353
C	2.501458	2.141040	0.501638
C	-0.424242	-2.023445	-0.627658
C	0.077641	-3.039785	1.500034
C	1.163306	2.207626	-0.194302
C	-0.819930	-2.743701	0.487669
C	0.072548	1.573137	0.386970
C	1.037630	2.854168	-1.414858
C	-1.147055	1.572171	-0.271392
C	2.451452	2.814438	1.800430
C	-0.192420	2.852734	-2.057834
C	-1.285554	2.207125	-1.501969
C	-3.460250	1.234664	0.129697
C	-3.885928	2.547257	0.294796
C	-4.362585	0.227275	-0.175837
C	-5.232169	2.844452	0.141318
C	-5.708167	0.537573	-0.316363
C	-6.147414	1.845343	-0.165155
H	3.674779	-1.455224	1.193094
H	5.104528	-1.775281	-0.820501
H	4.913984	-3.429217	1.016740
H	3.566544	-4.214107	0.189812
H	5.169658	-4.224330	-0.533006
H	4.364205	-3.174068	-2.660875
H	3.364266	-1.732455	-2.658469
H	2.723708	-3.256659	-2.041591
H	1.180244	-1.035953	-1.605083
H	2.086225	-2.823134	2.185891
H	3.273345	2.632563	-0.098489
H	-1.128241	-1.790807	-1.415363
H	-0.234570	-3.599266	2.371710
H	0.159843	1.066982	1.341819
H	1.890475	3.347141	-1.863532
H	-0.299548	3.345387	-3.015501
H	-2.229447	2.195916	-2.031560
H	-3.181109	3.330714	0.545421
H	-4.015574	-0.791853	-0.292679
H	-5.566580	3.866093	0.269834
H	-6.412730	-0.250057	-0.551033
H	-7.196419	2.084770	-0.279793

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	1.733673
O2	C14	1.423040
O2	C11	1.343514
O3	C11	1.200369
O4	C25	1.370571
O4	C21	1.361473
N5	C22	1.148641
C6	H31	1.094957
C6	C11	1.509651
C6	C8	1.515175
C6	C7	1.543954
C7	C9	1.524502
C7	C10	1.523833
C7	H32	1.094853
C8	C13	1.391344
C8	C12	1.394157
C9	H33	1.091770
C9	H34	1.092044
C9	H35	1.091231
C10	H37	1.089156
C10	H36	1.091532
C10	H38	1.091398
C12	C15	1.385963
C12	H39	1.083005
C13	H40	1.083177
C13	C16	1.387234
C14	C22	1.463840
C14	C17	1.509774
C14	H41	1.094329
C15	H42	1.081764
C15	C18	1.385385
C16	H43	1.081810
C16	C18	1.384985
C17	C20	1.386928
C17	C19	1.389319
C19	C21	1.385956
C19	H44	1.084228
C20	H45	1.082440
C20	C23	1.387964
C21	C24	1.391642
C23	H46	1.082271
C23	C24	1.385907
C24	H47	1.082371
C25	C26	1.389734
C25	C27	1.386504
C26	H48	1.083230
C26	C28	1.387172
C27	C29	1.388029
C27	H49	1.082908
C28	C30	1.389179
C28	H50	1.082634
C29	H51	1.082516
C29	C30	1.387827
C30	H52	1.082071

Solvation input


CPCM Dielectric	-0.03138130Eh
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	-1706.65471638	Eh
Nuclear Repulsion	3014.12933869	Eh
Electronic Energy	-4720.78405507	Eh
One Electron Energy	-8323.14872570	Eh
Two Electron Energy	3602.36467063	Eh
Potential Energy	-3407.18526105	Eh
Kinetic Energy	1700.53054467	Eh
Virial Ratio	2.00360133
Dispersion correction	-0.032225233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08263	-14.01787	0.06477
y	-6.35332	5.87458	-0.47874
z	-11.24470	9.87861	-1.36609
μ [Debye]			3.68305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65471638	Eh
Final Single Point Energy	-1706.68694161
CPCM Dielectric	-0.0313813	Eh
Nuclear Repulsion	3014.12933869	Eh
Dispersion correction	-0.032225233	Eh

Report data

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