Bioresmethrin_CONF437_octanol

Title:	Bioresmethrin_CONF437_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454557
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF437_octanol
O	-1.219317	1.556838	0.914206
O	-2.406153	1.256247	-0.957635
O	2.087673	0.238940	-1.307344
C	-4.451425	-0.010950	1.090656
C	-3.721268	-1.084662	0.343236
C	-2.932363	0.010241	1.021442
C	-5.272317	0.988578	0.315443
C	-5.037973	-0.345826	2.439963
C	-3.615138	-2.475524	0.849681
C	-2.194970	0.989392	0.200983
C	-4.357224	-3.502192	0.425386
C	-4.163264	-4.882110	0.976315
C	-5.430639	-3.378270	-0.611967
C	-0.349057	2.483899	0.271031
C	0.777680	1.788491	-0.411738
C	1.981677	2.405024	-0.882698
C	0.902863	0.472410	-0.697997
C	2.739014	1.416337	-1.414448
C	4.114426	1.386104	-1.977842
C	5.079165	0.737715	-1.012963
C	5.232172	-0.645745	-0.981351
C	5.788476	1.512150	-0.099547
C	6.072207	-1.242371	-0.050925
C	6.632263	0.918645	0.829291
C	6.773948	-0.462260	0.858212
H	-3.776599	-0.985764	-0.737204
H	-2.433724	-0.259394	1.946483
H	-6.301233	0.631788	0.233996
H	-5.301677	1.954015	0.825408
H	-4.906010	1.154049	-0.695295
H	-6.012148	-0.825675	2.322131
H	-4.407477	-1.021960	3.016762
H	-5.185078	0.558381	3.033928
H	-2.871788	-2.661298	1.620002
H	-3.371646	-4.919483	1.724873
H	-3.908734	-5.590104	0.182966
H	-5.081721	-5.254214	1.438299
H	-5.218833	-4.018845	-1.472193
H	-5.565942	-2.361539	-0.977603
H	-6.390132	-3.713419	-0.208758
H	0.031995	3.124132	1.067275
H	-0.899798	3.124167	-0.421949
H	2.247822	3.448609	-0.815040
H	0.270333	-0.387407	-0.540780
H	4.419513	2.412887	-2.182977
H	4.119761	0.854185	-2.933024
H	4.692578	-1.263671	-1.689517
H	5.678262	2.590497	-0.113683
H	6.178348	-2.319827	-0.036266
H	7.178784	1.535640	1.531484
H	7.428276	-0.927830	1.584229

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.335133
O1	C14	1.424945
O2	C10	1.207562
O3	C17	1.352622
O3	C18	1.349807
C4	C6	1.520786
C4	C8	1.508910
C4	C7	1.507937
C4	C5	1.498207
C5	C9	1.483997
C5	C6	1.510347
C5	H26	1.086367
C6	C10	1.475004
C6	H27	1.084917
C7	H30	1.087728
C7	H29	1.092243
C7	H28	1.092063
C8	H32	1.089669
C8	H33	1.091799
C8	H31	1.092317
C9	C11	1.335951
C9	H34	1.086497
C11	C12	1.498438
C11	C13	1.497891
C12	H37	1.093368
C12	H35	1.090135
C12	H36	1.093363
C13	H38	1.093246
C13	H39	1.088916
C13	H40	1.093403
C14	H41	1.090460
C14	H42	1.092465
C14	C15	1.489732
C15	C16	1.432315
C15	C17	1.352658
C16	H43	1.079111
C16	C18	1.354186
C17	H44	1.078933
C18	C19	1.486635
C19	H45	1.090615
C19	H46	1.093316
C19	C20	1.510669
C20	C21	1.392254
C20	C22	1.391833
C21	H47	1.083740
C21	C23	1.388277
C22	H48	1.084057
C22	C24	1.388152
C23	H49	1.082771
C23	C25	1.388360
C24	C25	1.388456
C24	H50	1.082794
C25	H51	1.082590

Solvation input


CPCM Dielectric	-0.02667621Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75280135	Eh
Nuclear Repulsion	2036.58953254	Eh
Electronic Energy	-3116.34233389	Eh
One Electron Energy	-5512.38377799	Eh
Two Electron Energy	2396.04144410	Eh
Potential Energy	-2154.61280689	Eh
Kinetic Energy	1074.86000555	Eh
Virial Ratio	2.00455203
Dispersion correction	-0.022223143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.63932	27.56974	-0.06958
y	-14.03396	14.07518	0.04122
z	6.92338	-6.07554	0.84784
μ [Debye]			2.16482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75280135	Eh
Final Single Point Energy	-1079.77502449
CPCM Dielectric	-0.02667621	Eh
Nuclear Repulsion	2036.58953254	Eh
Dispersion correction	-0.022223143	Eh

Report data

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