Tetramethrin_1R_CONF147_octanol

Title:	Tetramethrin_1R_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444294
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_CONF147_octanol
O	0.258631	1.193611	-0.566920
O	1.556836	2.076616	1.030302
O	-1.740010	0.089760	1.744786
O	-2.853517	1.752203	-2.332113
N	-2.025455	1.203772	-0.248845
C	3.793128	0.652004	-0.692104
C	3.526816	-0.114830	0.567220
C	2.366239	0.274758	-0.322436
C	4.262982	2.081514	-0.580688
C	4.374970	-0.070248	-1.882593
C	3.862783	-1.548752	0.716301
C	1.389430	1.275045	0.143472
C	4.731316	-2.060560	1.593561
C	-0.851981	2.006912	-0.202651
C	4.965778	-3.538818	1.673594
C	5.532266	-1.243643	2.561096
C	-3.587205	-0.410223	0.259800
C	-3.916689	0.085661	-0.933843
C	-4.329163	-1.473139	0.980039
C	-5.100613	-0.323033	-1.728405
C	-5.325456	-2.137801	0.027039
C	-6.060057	-1.114426	-0.837694
C	-2.359179	0.275386	0.729239
C	-2.911691	1.110621	-1.315342
H	3.609729	0.480851	1.470536
H	1.941729	-0.519094	-0.927670
H	5.354641	2.108861	-0.588875
H	3.934608	2.572281	0.333003
H	3.915298	2.677248	-1.427520
H	5.460501	-0.146174	-1.787628
H	4.161657	0.474226	-2.804573
H	3.983923	-1.080625	-1.999779
H	3.344339	-2.237093	0.054702
H	-0.948197	2.822998	-0.917163
H	-0.729711	2.423392	0.795451
H	6.008885	-3.785018	1.457140
H	4.337904	-4.095181	0.977512
H	4.764130	-3.914442	2.680698
H	6.591430	-1.505427	2.495475
H	5.228335	-1.450955	3.590997
H	5.450613	-0.170142	2.400107
H	-3.634436	-2.208005	1.394263
H	-4.846330	-1.033431	1.839195
H	-5.595620	0.554084	-2.152130
H	-4.774374	-0.926101	-2.582163
H	-4.791343	-2.840866	-0.618740
H	-6.042613	-2.725773	0.601693
H	-6.604624	-0.419504	-0.191753
H	-6.806246	-1.613896	-1.457296

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	1.423942
O1	C12	1.337907
O2	C12	1.207066
O3	C23	1.203812
O4	C24	1.203676
N5	C14	1.422747
N5	C23	1.389216
N5	C24	1.389787
C6	C10	1.509123
C6	C9	1.508866
C6	C8	1.521506
C6	C7	1.498283
C7	H25	1.085214
C7	C8	1.513343
C7	C11	1.480281
C8	H26	1.084766
C8	C12	1.473703
C9	H27	1.092032
C9	H28	1.087894
C9	H29	1.092203
C10	H31	1.091788
C10	H30	1.092319
C10	H32	1.089730
C11	C13	1.336369
C11	H33	1.086421
C13	C15	1.498874
C13	C16	1.498332
C14	H35	1.088399
C14	H34	1.088936
C15	H38	1.093624
C15	H36	1.093407
C15	H37	1.090090
C16	H41	1.088572
C16	H40	1.093640
C16	H39	1.093007
C17	C18	1.333883
C17	C19	1.482915
C17	C23	1.482727
C18	C24	1.485296
C18	C20	1.483252
C19	C21	1.530550
C19	H42	1.092820
C19	H43	1.094968
C20	H45	1.095000
C20	C22	1.529772
C20	H44	1.092661
C21	H47	1.090987
C21	C22	1.527972
C21	H46	1.093896
C22	H48	1.093942
C22	H49	1.090951

Solvation input


CPCM Dielectric	-0.03099864Eh
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	-1094.87993075	Eh
Nuclear Repulsion	2042.79259523	Eh
Electronic Energy	-3137.67252598	Eh
One Electron Energy	-5547.81519581	Eh
Two Electron Energy	2410.14266983	Eh
Potential Energy	-2184.91772393	Eh
Kinetic Energy	1090.03779317	Eh
Virial Ratio	2.00444217
Dispersion correction	-0.021878828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.60090	-22.64109	-1.04019
y	-15.92091	14.39716	-1.52375
z	2.02484	-2.62809	-0.60325
μ [Debye]			4.93378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87993075	Eh
Final Single Point Energy	-1094.90180958
CPCM Dielectric	-0.03099864	Eh
Nuclear Repulsion	2042.79259523	Eh
Dispersion correction	-0.021878828	Eh

Report data

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