Tetramethrin_1R_CONF13_octanol

Title:	Tetramethrin_1R_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415152
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_CONF13_octanol
O	0.599691	1.863346	-1.175988
O	0.291292	-0.316136	-1.569030
O	-2.714153	0.138365	-2.302094
O	-1.183885	2.624342	1.183918
N	-1.717219	1.589586	-0.804938
C	2.398698	-0.126480	0.896526
C	2.889124	-0.926257	-0.282014
C	2.301008	0.441836	-0.507749
C	1.148275	-0.585069	1.606712
C	3.396601	0.530983	1.816826
C	4.323215	-1.161019	-0.545475
C	0.977793	0.580120	-1.145932
C	4.868117	-2.359674	-0.772738
C	-0.709408	2.172089	-1.633625
C	6.330888	-2.505987	-1.058808
C	4.065038	-3.634293	-0.773243
C	-3.287425	0.134779	0.046893
C	-2.852214	0.873805	1.067754
C	-4.307124	-0.937580	0.143565
C	-3.326922	0.761548	2.468250
C	-4.515200	-1.309346	1.613182
C	-4.607591	-0.074913	2.509189
C	-2.576367	0.561502	-1.184678
C	-1.823929	1.815615	0.561386
H	2.233091	-1.745302	-0.559141
H	2.989334	1.254314	-0.718301
H	1.409976	-1.271040	2.414824
H	0.450282	-1.108564	0.954334
H	0.621131	0.260731	2.054480
H	4.265796	0.920701	1.288535
H	3.754918	-0.179137	2.565119
H	2.935151	1.365606	2.348648
H	4.968869	-0.287829	-0.564943
H	-0.867550	1.842519	-2.660518
H	-0.765729	3.257448	-1.599907
H	6.495914	-2.981202	-2.029821
H	6.814520	-3.148033	-0.317679
H	6.849017	-1.546770	-1.062958
H	3.456035	-3.741031	0.125830
H	4.712713	-4.509352	-0.830131
H	3.386136	-3.686310	-1.628036
H	-5.242593	-0.590258	-0.306748
H	-3.999046	-1.808748	-0.439470
H	-2.542296	0.301524	3.077545
H	-3.494111	1.753292	2.894784
H	-5.419373	-1.911358	1.713501
H	-3.683645	-1.936840	1.945493
H	-4.815161	-0.374681	3.537222
H	-5.450582	0.543010	2.188119

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	1.338108
O1	C14	1.420737
O2	C12	1.205641
O3	C23	1.202767
O4	C24	1.204675
N5	C24	1.388999
N5	C23	1.392586
N5	C14	1.428886
C6	C7	1.506359
C6	C8	1.518063
C6	C9	1.509379
C6	C10	1.508317
C7	C8	1.506159
C7	H25	1.085363
C7	C11	1.476869
C8	C12	1.475567
C8	H26	1.085470
C9	H29	1.092591
C9	H27	1.091828
C9	H28	1.089421
C10	H30	1.089253
C10	H32	1.091955
C10	H31	1.092064
C11	C13	1.336166
C11	H33	1.086144
C13	C15	1.497646
C13	C16	1.506516
C14	H34	1.090016
C14	H35	1.087342
C15	H38	1.090217
C15	H36	1.093585
C15	H37	1.093341
C16	H41	1.092833
C16	H40	1.090159
C16	H39	1.091151
C17	C19	1.482931
C17	C23	1.484743
C17	C18	1.333314
C18	C24	1.483504
C18	C20	1.483017
C19	H42	1.094768
C19	H43	1.092600
C19	C21	1.530124
C20	H44	1.094760
C20	H45	1.092447
C20	C22	1.530182
C21	C22	1.528133
C21	H47	1.093464
C21	H46	1.090876
C22	H48	1.090779
C22	H49	1.093411

Solvation input


CPCM Dielectric	-0.03251780Eh
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	-1094.87745342	Eh
Nuclear Repulsion	2139.05257579	Eh
Electronic Energy	-3233.93002920	Eh
One Electron Energy	-5740.60810936	Eh
Two Electron Energy	2506.67808016	Eh
Potential Energy	-2184.92157640	Eh
Kinetic Energy	1090.04412299	Eh
Virial Ratio	2.00443407
Dispersion correction	-0.024871313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.58800	-17.96313	-0.37514
y	-18.25115	17.97433	-0.27681
z	13.48287	-12.04255	1.44032
μ [Debye]			3.84800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87745342	Eh
Final Single Point Energy	-1094.90232473
CPCM Dielectric	-0.0325178	Eh
Nuclear Repulsion	2139.05257579	Eh
Dispersion correction	-0.024871313	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License