Tetramethrin_1R_CONF97_octanol

Title:	Tetramethrin_1R_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464081
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF97_octanol
O	0.351407	-1.131587	0.354395
O	1.465182	-0.490842	2.193907
O	-1.448773	1.224877	1.528669
O	-2.929579	-2.458040	-0.676264
N	-1.930867	-0.836545	0.626531
C	2.807653	1.436058	0.086196
C	3.748210	0.349065	0.482516
C	2.354577	-0.019293	0.025210
C	2.263545	2.364402	1.144245
C	2.986556	2.106296	-1.254559
C	4.931743	-0.001813	-0.345791
C	1.379676	-0.549543	0.992314
C	5.349622	-1.237965	-0.629741
C	-0.786533	-1.544157	1.099150
C	6.573167	-1.472320	-1.462675
C	4.660141	-2.479888	-0.156027
C	-3.379859	0.875785	0.104821
C	-3.810837	-0.207305	-0.543673
C	-4.034913	2.206183	0.074871
C	-5.011197	-0.260904	-1.413548
C	-5.444874	2.066497	-0.502700
C	-5.472559	1.162018	-1.734498
C	-2.149812	0.515910	0.852646
C	-2.886740	-1.332452	-0.252062
H	3.893857	0.256513	1.556797
H	2.261696	-0.424307	-0.976417
H	2.898253	3.250404	1.211975
H	2.230773	1.915932	2.134800
H	1.255988	2.703137	0.893859
H	3.333914	1.418060	-2.025469
H	3.710958	2.920751	-1.184962
H	2.042980	2.536145	-1.596570
H	5.514200	0.834876	-0.723169
H	-0.651482	-1.368643	2.164370
H	-0.939848	-2.608531	0.932838
H	6.334829	-2.061399	-2.352511
H	7.322943	-2.042773	-0.908139
H	7.034154	-0.540461	-1.790344
H	3.808555	-2.283733	0.492552
H	5.356969	-3.115642	0.396582
H	4.308861	-3.076318	-1.002681
H	-4.063628	2.639531	1.077337
H	-3.432927	2.890918	-0.531573
H	-4.794697	-0.817757	-2.328413
H	-5.802138	-0.819688	-0.902560
H	-6.107534	1.654841	0.263923
H	-5.835470	3.053434	-0.754723
H	-4.823688	1.583469	-2.507743
H	-6.479132	1.132516	-2.154254

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	C12	1.342778
O1	C14	1.421190
O2	C12	1.206061
O3	C23	1.204615
O4	C24	1.203632
N5	C23	1.388596
N5	C14	1.426038
N5	C24	1.389799
C6	C9	1.509087
C6	C7	1.491064
C6	C10	1.509586
C6	C8	1.525465
C7	C11	1.486593
C7	H25	1.088053
C7	C8	1.512293
C8	C12	1.472035
C8	H26	1.084398
C9	H27	1.091990
C9	H28	1.087841
C9	H29	1.092065
C10	H30	1.090242
C10	H32	1.091823
C10	H31	1.092217
C11	H33	1.087069
C11	C13	1.335411
C13	C16	1.497385
C13	C15	1.498587
C14	H35	1.088144
C14	H34	1.087997
C15	H38	1.090063
C15	H37	1.093202
C15	H36	1.093447
C16	H39	1.088269
C16	H40	1.093220
C16	H41	1.093595
C17	C19	1.483223
C17	C18	1.333930
C17	C23	1.483836
C18	C24	1.484907
C18	C20	1.483381
C19	C21	1.530062
C19	H42	1.092499
C19	H43	1.094999
C20	H44	1.092674
C20	H45	1.094959
C20	C22	1.529892
C21	H46	1.093750
C21	C22	1.528455
C21	H47	1.090929
C22	H48	1.093875
C22	H49	1.090988

Solvation input


CPCM Dielectric	-0.03027104Eh
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	-1094.87849903	Eh
Nuclear Repulsion	2087.09271000	Eh
Electronic Energy	-3181.97120903	Eh
One Electron Energy	-5636.54775139	Eh
Two Electron Energy	2454.57654236	Eh
Potential Energy	-2184.91498458	Eh
Kinetic Energy	1090.03648556	Eh
Virial Ratio	2.00444207
Dispersion correction	-0.023456985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.23128	-18.39889	-1.16761
y	8.98425	-8.24481	0.73944
z	-10.70268	9.19214	-1.51053
μ [Debye]			5.20405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87849903	Eh
Final Single Point Energy	-1094.90195601
CPCM Dielectric	-0.03027104	Eh
Nuclear Repulsion	2087.09271	Eh
Dispersion correction	-0.023456985	Eh

Report data

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