Fenvalerate_CONF96_octanol

Title:	Fenvalerate_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419401
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_CONF96_octanol
Cl	2.685369	-5.283067	3.788422
O	0.921012	0.279822	0.444254
O	2.733228	0.430879	-0.849317
O	-2.206955	3.387059	-2.280354
N	-0.320652	1.860194	3.056036
C	1.460267	-1.623308	-0.845608
C	0.037897	-1.752475	-1.428647
C	1.741349	-2.537744	0.329055
C	-0.145453	-0.808477	-2.612536
C	-0.222759	-3.190763	-1.858398
C	1.796536	-0.204156	-0.446668
C	0.879901	-2.631481	1.420184
C	2.898918	-3.308937	0.332532
C	1.115316	1.617908	0.886612
C	1.164374	-3.472521	2.483942
C	3.200167	-4.155452	1.389665
C	0.673596	2.629812	-0.143563
C	2.326042	-4.229166	2.460369
C	-0.598357	2.519710	-0.697386
C	1.536925	3.639571	-0.535203
C	-1.000878	3.440769	-1.653446
C	0.306975	1.736140	2.102369
C	1.116925	4.556717	-1.490004
C	-0.144301	4.464018	-2.049827
C	-3.246476	2.694332	-1.710150
C	-3.766467	3.081263	-0.482098
C	-3.796978	1.638330	-2.418625
C	-4.852702	2.393760	0.037853
C	-4.890153	0.963672	-1.890693
C	-5.417581	1.334827	-0.662180
H	2.165913	-1.875990	-1.641788
H	-0.692113	-1.485084	-0.659215
H	-1.148578	-0.912544	-3.028652
H	-0.022991	0.242863	-2.343901
H	0.567173	-1.031923	-3.409866
H	-1.212895	-3.280208	-2.307819
H	-0.181889	-3.889341	-1.022144
H	0.507805	-3.518244	-2.601983
H	-0.035421	-2.055096	1.454588
H	3.582978	-3.255975	-0.505745
H	2.158894	1.791901	1.168644
H	0.482997	-3.534500	3.321911
H	4.104698	-4.748536	1.370037
H	-1.258506	1.717942	-0.387210
H	2.526377	3.711679	-0.102416
H	1.781328	5.351044	-1.803432
H	-0.470012	5.177759	-2.796115
H	-3.332452	3.912020	0.060746
H	-3.381513	1.354576	-3.377481
H	-5.262326	2.692466	0.994097
H	-5.326892	0.142893	-2.444781
H	-6.268939	0.806407	-0.253677

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	1.733075
O2	C14	1.422641
O2	C11	1.339597
O3	C11	1.201161
O4	C21	1.360338
O4	C25	1.373174
N5	C22	1.148384
C6	C7	1.542645
C6	C11	1.512026
C6	C8	1.514937
C6	H31	1.093475
C7	C10	1.523581
C7	H32	1.093818
C7	C9	1.525235
C8	C13	1.390941
C8	C12	1.393356
C9	H33	1.090982
C9	H34	1.092006
C9	H35	1.092474
C10	H37	1.090414
C10	H36	1.091031
C10	H38	1.092651
C12	C15	1.385588
C12	H39	1.082228
C13	C16	1.387396
C13	H40	1.083260
C14	C17	1.510075
C14	H41	1.094930
C14	C22	1.464739
C15	C18	1.386557
C15	H42	1.081808
C16	C18	1.384173
C16	H43	1.081809
C17	C20	1.385039
C17	C19	1.391656
C19	C21	1.387236
C19	H44	1.083899
C20	C23	1.388957
C20	H45	1.082368
C21	C24	1.392078
C23	H46	1.081954
C23	C24	1.382999
C24	H47	1.082802
C25	C27	1.385687
C25	C26	1.388603
C26	H48	1.083146
C26	C28	1.386692
C27	C29	1.388851
C27	H49	1.082835
C28	H50	1.082321
C28	C30	1.389415
C29	C30	1.387509
C29	H51	1.082327
C30	H52	1.082087

Solvation input


CPCM Dielectric	-0.03239811Eh
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	-1706.65727661	Eh
Nuclear Repulsion	2923.18204966	Eh
Electronic Energy	-4629.83932626	Eh
One Electron Energy	-8140.66091537	Eh
Two Electron Energy	3510.82158911	Eh
Potential Energy	-3407.19074259	Eh
Kinetic Energy	1700.53346598	Eh
Virial Ratio	2.00360111
Dispersion correction	-0.029691810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.05583	13.67574	-0.38009
y	4.30743	-4.40077	-0.09334
z	-24.15780	22.53098	-1.62681
μ [Debye]			4.25302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65727661	Eh
Final Single Point Energy	-1706.68696842
CPCM Dielectric	-0.03239811	Eh
Nuclear Repulsion	2923.18204966	Eh
Dispersion correction	-0.029691810	Eh

Report data

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