Fenvalerate_CONF71_octanol

Title:	Fenvalerate_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459765
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_CONF71_octanol
Cl	-2.170368	-3.363456	3.234437
O	1.963032	0.524424	-0.336665
O	3.822941	-0.247301	0.614987
O	-2.422600	3.023916	-0.787317
N	2.216806	2.007734	2.712251
C	2.325869	-1.805212	-0.470515
C	2.011419	-1.852291	-1.977895
C	1.173512	-2.199730	0.432204
C	3.213391	-1.385754	-2.792866
C	1.617206	-3.267693	-2.379535
C	2.818045	-0.452728	-0.010881
C	-0.117654	-1.711945	0.242734
C	1.408922	-3.049125	1.508108
C	2.260503	1.841033	0.100447
C	-1.146731	-2.066054	1.100226
C	0.390541	-3.414225	2.376580
C	1.212901	2.764873	-0.468111
C	-0.883530	-2.916069	2.163028
C	-0.131512	2.433781	-0.346387
C	1.599287	3.941892	-1.091459
C	-1.087895	3.282789	-0.883077
C	2.244542	1.906355	1.568489
C	0.627613	4.796012	-1.595571
C	-0.714438	4.468758	-1.504417
C	-2.873181	1.732523	-0.878266
C	-3.838294	1.326161	0.030802
C	-2.427350	0.872642	-1.875164
C	-4.367171	0.046214	-0.064016
C	-2.955168	-0.408012	-1.949605
C	-3.925174	-0.827227	-1.047852
H	3.152629	-2.495822	-0.282922
H	1.170872	-1.186397	-2.193667
H	3.479503	-0.344921	-2.596781
H	4.093564	-1.999118	-2.586910
H	3.002611	-1.461717	-3.860589
H	2.425255	-3.974259	-2.175426
H	1.399467	-3.314555	-3.447623
H	0.728911	-3.616709	-1.851876
H	-0.346766	-1.051604	-0.583878
H	2.405184	-3.440080	1.675895
H	3.255057	2.151270	-0.234662
H	-2.143554	-1.679309	0.935025
H	0.594868	-4.079059	3.205038
H	-0.429928	1.526094	0.165260
H	2.648159	4.192749	-1.184559
H	0.920096	5.717104	-2.081992
H	-1.472343	5.125800	-1.912015
H	-4.175319	2.007419	0.802146
H	-1.680961	1.193802	-2.591265
H	-5.121114	-0.270346	0.645125
H	-2.606192	-1.079425	-2.723752
H	-4.333479	-1.827230	-1.112433

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	1.733212
O2	C14	1.418808
O2	C11	1.338659
O3	C11	1.201552
O4	C25	1.370763
O4	C21	1.362946
N5	C22	1.148581
C6	C7	1.540549
C6	H31	1.093465
C6	C8	1.516071
C6	C11	1.510865
C7	H32	1.093843
C7	C10	1.523181
C7	C9	1.525310
C8	C13	1.390848
C8	C12	1.393177
C9	H35	1.090977
C9	H34	1.092400
C9	H33	1.092061
C10	H38	1.090552
C10	H37	1.091063
C10	H36	1.092629
C12	H39	1.082511
C12	C15	1.385527
C13	H40	1.083299
C13	C16	1.387314
C14	H41	1.094387
C14	C22	1.469581
C14	C17	1.508048
C15	C18	1.386127
C15	H42	1.081905
C16	C18	1.384565
C16	H43	1.081710
C17	C20	1.386806
C17	C19	1.389923
C19	H44	1.083850
C19	C21	1.386910
C20	H45	1.082464
C20	C23	1.388452
C21	C24	1.389984
C23	C24	1.384379
C23	H46	1.081925
C24	H47	1.082710
C25	C26	1.386715
C25	C27	1.389952
C26	C28	1.388152
C26	H48	1.082899
C27	H49	1.083070
C27	C29	1.387158
C28	H50	1.082368
C28	C30	1.387874
C29	H51	1.082536
C29	C30	1.389176
C30	H52	1.082077

Solvation input


CPCM Dielectric	-0.03487248Eh
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	-1706.65710086	Eh
Nuclear Repulsion	3025.39638460	Eh
Electronic Energy	-4732.05348546	Eh
One Electron Energy	-8344.81558910	Eh
Two Electron Energy	3612.76210363	Eh
Potential Energy	-3407.19764647	Eh
Kinetic Energy	1700.54054561	Eh
Virial Ratio	2.00359683
Dispersion correction	-0.031828981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.68833	-9.81676	-0.12842
y	-4.73952	4.51590	-0.22362
z	-26.95628	23.79134	-3.16494
μ [Debye]			8.07130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65710086	Eh
Final Single Point Energy	-1706.68892984
CPCM Dielectric	-0.03487248	Eh
Nuclear Repulsion	3025.3963846	Eh
Dispersion correction	-0.031828981	Eh

Report data

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