Fenvalerate_CONF41_octanol

Title:	Fenvalerate_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419426
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_CONF41_octanol
Cl	-2.974692	-3.209332	-1.185236
O	2.099439	0.623965	1.205429
O	3.579782	0.258340	-0.424800
O	-2.351724	2.179113	-1.001939
N	1.552334	3.177800	3.223703
C	2.524789	-1.620275	0.703483
C	3.610297	-2.585419	0.174653
C	1.123240	-1.956095	0.239979
C	3.502163	-3.926331	0.892599
C	3.601801	-2.802401	-1.333364
C	2.823271	-0.171293	0.402459
C	0.293598	-2.731023	1.044458
C	0.642935	-1.544513	-1.001827
C	2.159333	2.023486	0.959639
C	-0.969051	-3.115607	0.618734
C	-0.617646	-1.916847	-1.442437
C	1.201663	2.439175	-0.129648
C	-1.409189	-2.712153	-0.630204
C	-0.137342	2.069947	-0.027820
C	1.658874	3.180094	-1.205945
C	-1.026664	2.478306	-1.010054
C	1.809165	2.654754	2.233718
C	0.756595	3.571679	-2.188194
C	-0.579271	3.230768	-2.094832
C	-2.916301	1.566758	0.091539
C	-3.082007	2.259105	1.283123
C	-3.364649	0.263886	-0.047484
C	-3.703832	1.625656	2.349206
C	-3.989946	-0.357659	1.025098
C	-4.157212	0.318386	2.224991
H	2.532011	-1.702419	1.795579
H	4.573161	-2.143885	0.450885
H	2.574210	-4.446427	0.645257
H	4.326313	-4.580058	0.602416
H	3.541729	-3.812140	1.977626
H	2.698800	-3.319745	-1.662436
H	4.450049	-3.428497	-1.616386
H	3.684334	-1.875358	-1.898816
H	0.634821	-3.046878	2.022615
H	1.250911	-0.929799	-1.654637
H	3.176722	2.341067	0.711090
H	-1.595953	-3.723914	1.256878
H	-0.969361	-1.592873	-2.412757
H	-0.473308	1.478742	0.815373
H	2.703089	3.455517	-1.278269
H	1.099206	4.151621	-3.034993
H	-1.282442	3.542118	-2.857202
H	-2.733070	3.280145	1.378069
H	-3.239705	-0.250565	-0.991491
H	-3.836486	2.159777	3.281155
H	-4.344166	-1.374780	0.919644
H	-4.643155	-0.169372	3.059902

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	1.733796
O2	C11	1.342061
O2	C14	1.422202
O3	C11	1.200521
O4	C21	1.358443
O4	C25	1.374562
N5	C22	1.148743
C6	C11	1.509720
C6	H31	1.095205
C6	C7	1.545798
C6	C8	1.513919
C7	H32	1.094698
C7	C10	1.523571
C7	C9	1.524856
C8	C13	1.393619
C8	C12	1.391404
C9	H35	1.091737
C9	H34	1.091233
C9	H33	1.092142
C10	H36	1.091487
C10	H38	1.089016
C10	H37	1.091615
C12	C15	1.386877
C12	H39	1.083046
C13	C16	1.386302
C13	H40	1.083360
C14	H41	1.094402
C14	C22	1.464375
C14	C17	1.508799
C15	H42	1.081791
C15	C18	1.384320
C16	H43	1.081750
C16	C18	1.385198
C17	C20	1.384348
C17	C19	1.392707
C19	H44	1.083222
C19	C21	1.386519
C20	C23	1.390057
C20	H45	1.082346
C21	C24	1.393952
C23	H46	1.082028
C23	C24	1.381837
C24	H47	1.082865
C25	C27	1.384853
C25	C26	1.388047
C26	C28	1.387248
C26	H48	1.083187
C27	H49	1.082322
C27	C29	1.388433
C28	H50	1.082318
C28	C30	1.389222
C29	H51	1.082186
C29	C30	1.387356
C30	H52	1.082185

Solvation input


CPCM Dielectric	-0.03067775Eh
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	-1706.65576494	Eh
Nuclear Repulsion	3059.29176375	Eh
Electronic Energy	-4765.94752869	Eh
One Electron Energy	-8413.28450862	Eh
Two Electron Energy	3647.33697993	Eh
Potential Energy	-3407.19580080	Eh
Kinetic Energy	1700.54003586	Eh
Virial Ratio	2.00359635
Dispersion correction	-0.032887885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.18881	-17.60379	0.58501
y	-10.19252	9.21139	-0.98114
z	1.23689	-1.58307	-0.34618
μ [Debye]			3.03392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65576494	Eh
Final Single Point Energy	-1706.68865283
CPCM Dielectric	-0.03067775	Eh
Nuclear Repulsion	3059.29176375	Eh
Dispersion correction	-0.032887885	Eh

Report data

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