Fenvalerate_CONF34_octanol

Title:	Fenvalerate_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419432
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_CONF34_octanol
Cl	-3.177953	-3.213198	1.331242
O	2.182808	0.386063	-0.907045
O	3.021878	0.713719	1.128341
O	-2.359870	2.013888	0.779173
N	4.541657	2.818380	-1.044195
C	2.543955	-1.544865	0.412237
C	3.256159	-2.275977	-0.743753
C	1.096012	-1.944950	0.609847
C	4.691419	-1.780877	-0.889505
C	3.237962	-3.779059	-0.496286
C	2.625105	-0.042446	0.284560
C	0.170628	-1.947289	-0.432221
C	0.665782	-2.326218	1.875993
C	2.140434	1.785899	-1.126845
C	-1.146818	-2.323634	-0.217901
C	-0.646447	-2.710414	2.107492
C	1.121272	2.494630	-0.260069
C	-1.543429	-2.708951	1.053575
C	-0.132248	1.905306	-0.136876
C	1.384257	3.714709	0.345203
C	-1.124271	2.554393	0.583779
C	3.487408	2.362888	-1.038669
C	0.382665	4.347328	1.068873
C	-0.873446	3.778937	1.189271
C	-2.985166	1.292282	-0.200826
C	-3.790880	0.243616	0.218922
C	-2.888525	1.614905	-1.549530
C	-4.506694	-0.486399	-0.718585
C	-3.595641	0.863555	-2.476782
C	-4.407432	-0.186589	-2.069776
H	3.081976	-1.784299	1.333504
H	2.723227	-2.076688	-1.677857
H	4.753293	-0.721833	-1.148221
H	5.256169	-1.931398	0.033205
H	5.204528	-2.327946	-1.681853
H	3.752728	-4.032949	0.433483
H	3.745577	-4.303865	-1.307186
H	2.224655	-4.177317	-0.435281
H	0.464151	-1.663521	-1.434539
H	1.365783	-2.332700	2.702447
H	1.838895	1.881779	-2.173713
H	-1.849890	-2.321868	-1.040272
H	-0.957611	-3.011887	3.098560
H	-0.337791	0.948634	-0.601233
H	2.356310	4.183414	0.262208
H	0.584622	5.298957	1.542377
H	-1.654854	4.275580	1.750517
H	-3.861073	0.005814	1.272532
H	-2.276689	2.442971	-1.883848
H	-5.137113	-1.300678	-0.387712
H	-3.515262	1.112599	-3.526964
H	-4.960474	-0.763398	-2.799228

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	1.732926
O2	C14	1.417621
O2	C11	1.341331
O3	C11	1.200492
O4	C21	1.362729
O4	C25	1.368250
N5	C22	1.148453
C6	C11	1.510016
C6	H31	1.093402
C6	C8	1.515142
C6	C7	1.542100
C7	C9	1.525234
C7	C10	1.523426
C7	H32	1.093747
C8	C13	1.390535
C8	C12	1.393645
C9	H33	1.091942
C9	H34	1.092242
C9	H35	1.091046
C10	H38	1.090469
C10	H37	1.091171
C10	H36	1.092664
C12	H39	1.082276
C12	C15	1.386807
C13	H40	1.083083
C13	C16	1.386774
C14	C17	1.514032
C14	C22	1.468002
C14	H41	1.093641
C15	C18	1.386514
C15	H42	1.081946
C16	H43	1.081631
C16	C18	1.383951
C17	C20	1.387122
C17	C19	1.390608
C19	C21	1.387360
C19	H44	1.083096
C20	H45	1.082340
C20	C23	1.388197
C21	C24	1.388899
C23	H46	1.081938
C23	C24	1.383972
C24	H47	1.082705
C25	C26	1.387467
C25	C27	1.390118
C26	H48	1.082391
C26	C28	1.387167
C27	H49	1.082499
C27	C29	1.387204
C28	H50	1.081645
C28	C30	1.387608
C29	H51	1.082297
C29	C30	1.388330
C30	H52	1.081972

Solvation input


CPCM Dielectric	-0.03399310Eh
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	-1706.65513206	Eh
Nuclear Repulsion	3055.41360732	Eh
Electronic Energy	-4762.06873939	Eh
One Electron Energy	-8405.30260959	Eh
Two Electron Energy	3643.23387020	Eh
Potential Energy	-3407.19994759	Eh
Kinetic Energy	1700.54481553	Eh
Virial Ratio	2.00359315
Dispersion correction	-0.033012161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.37454	-17.46104	-1.08650
y	-7.33274	6.28004	-1.05270
z	-9.41150	8.08316	-1.32834
μ [Debye]			5.11725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65513206	Eh
Final Single Point Energy	-1706.68814422
CPCM Dielectric	-0.0339931	Eh
Nuclear Repulsion	3055.41360732	Eh
Dispersion correction	-0.033012161	Eh

Report data

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