Tetramethrin_1R_CONF120_octanol

Title:	Tetramethrin_1R_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408337
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF120_octanol
O	0.303218	-0.696959	0.522100
O	1.647665	-0.138510	2.223311
O	-1.766304	1.712785	1.272753
O	-2.755967	-2.484433	-0.152143
N	-1.979085	-0.529025	0.792440
C	3.054037	1.486461	-0.100074
C	3.866989	0.297458	0.281920
C	2.395540	0.113908	-0.037046
C	2.746858	2.529211	0.946808
C	3.191693	2.062250	-1.488701
C	4.908420	-0.282742	-0.604101
C	1.450712	-0.236552	1.036173
C	5.324696	-1.550912	-0.556495
C	-0.778998	-0.989417	1.400474
C	6.424928	-2.045770	-1.444532
C	4.754790	-2.564924	0.388090
C	-3.600766	0.863771	-0.063827
C	-3.895720	-0.371375	-0.471728
C	-4.384588	2.080344	-0.387769
C	-5.077462	-0.741191	-1.287949
C	-5.363411	1.767808	-1.521436
C	-6.065936	0.426545	-1.315360
C	-2.359340	0.806958	0.746194
C	-2.852349	-1.299224	0.033743
H	4.084638	0.231032	1.345357
H	2.158606	-0.318687	-1.002564
H	3.494370	3.323927	0.899558
H	2.760220	2.135889	1.961123
H	1.770555	2.987251	0.774970
H	3.356965	1.298010	-2.248195
H	4.026566	2.764853	-1.535406
H	2.287780	2.608522	-1.765261
H	5.386486	0.391275	-1.309535
H	-0.646821	-0.507920	2.367555
H	-0.842882	-2.066665	1.547827
H	6.826394	-1.257387	-2.081433
H	6.075888	-2.856410	-2.089755
H	7.250453	-2.455355	-0.855902
H	5.465105	-2.789148	1.189510
H	4.562038	-3.510320	-0.125038
H	3.824904	-2.242157	0.855429
H	-4.919397	2.416808	0.506325
H	-3.715753	2.899506	-0.663136
H	-4.751905	-0.999952	-2.300767
H	-5.548943	-1.641269	-0.885681
H	-6.100783	2.568196	-1.597121
H	-4.821210	1.751427	-2.471282
H	-6.800739	0.263865	-2.105065
H	-6.620240	0.450795	-0.372759

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	C14	1.424171
O1	C12	1.339025
O2	C12	1.207352
O3	C23	1.203943
O4	C24	1.203563
N5	C14	1.421926
N5	C24	1.389755
N5	C23	1.389814
C6	C7	1.490147
C6	C9	1.509188
C6	C10	1.509559
C6	C8	1.523645
C7	H25	1.087512
C7	C8	1.516770
C7	C11	1.485343
C8	H26	1.084205
C8	C12	1.472182
C9	H28	1.087987
C9	H29	1.092015
C9	H27	1.092053
C10	H30	1.090050
C10	H32	1.091768
C10	H31	1.092175
C11	C13	1.335592
C11	H33	1.086500
C13	C16	1.498417
C13	C15	1.498000
C14	H34	1.088373
C14	H35	1.089154
C15	H36	1.090122
C15	H38	1.093497
C15	H37	1.093288
C16	H40	1.092807
C16	H39	1.094120
C16	H41	1.089620
C17	C19	1.483026
C17	C23	1.483408
C17	C18	1.333779
C18	C24	1.484934
C18	C20	1.483069
C19	H42	1.094821
C19	C21	1.530024
C19	H43	1.092792
C20	H44	1.094872
C20	H45	1.092819
C20	C22	1.530176
C21	H47	1.093827
C21	H46	1.090902
C21	C22	1.528069
C22	H48	1.090887
C22	H49	1.093772

Solvation input


CPCM Dielectric	-0.02963485Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87892307	Eh
Nuclear Repulsion	2063.59064939	Eh
Electronic Energy	-3158.46957247	Eh
One Electron Energy	-5589.39483221	Eh
Two Electron Energy	2430.92525974	Eh
Potential Energy	-2184.91583564	Eh
Kinetic Energy	1090.03691257	Eh
Virial Ratio	2.00444206
Dispersion correction	-0.022620860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.73677	-19.01778	-1.28101
y	5.03839	-4.61665	0.42174
z	-11.69239	10.10782	-1.58457
μ [Debye]			5.28897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87892307	Eh
Final Single Point Energy	-1094.90154393
CPCM Dielectric	-0.02963485	Eh
Nuclear Repulsion	2063.59064939	Eh
Dispersion correction	-0.022620860	Eh

Report data

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