Tetramethrin_1R_CONF22_octanol

Title:	Tetramethrin_1R_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404165
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_CONF22_octanol
O	0.614775	1.279104	-1.475676
O	0.258439	-0.914358	-1.220949
O	-2.784655	-0.572148	-2.059620
O	-1.114910	2.761344	0.541514
N	-1.703794	1.202571	-1.050431
C	2.342660	-0.055342	1.124319
C	2.826806	-1.163998	0.245540
C	2.271411	0.083883	-0.390031
C	1.076623	-0.256422	1.920810
C	3.344115	0.839156	1.811549
C	4.268061	-1.502833	0.110801
C	0.962616	0.052928	-1.067304
C	4.830482	-2.007772	-0.990030
C	-0.684272	1.473064	-2.015406
C	6.286591	-2.356426	-1.035633
C	4.072103	-2.267891	-2.255007
C	-3.301617	0.111766	0.200689
C	-2.824746	1.098603	0.959480
C	-4.343826	-0.857662	0.617283
C	-3.266118	1.403677	2.342047
C	-4.524492	-0.787483	2.134795
C	-4.566021	0.654019	2.639988
C	-2.605400	0.143588	-1.109727
C	-1.782759	1.822486	0.189789
H	2.152676	-2.015768	0.194890
H	2.980271	0.787549	-0.813800
H	1.315683	-0.687809	2.895108
H	0.366844	-0.927325	1.438093
H	0.571558	0.695400	2.100935
H	3.652364	0.413192	2.768632
H	2.905320	1.818157	2.014132
H	4.241701	1.000183	1.214764
H	4.891904	-1.353615	0.987885
H	-0.857920	0.847984	-2.891236
H	-0.707526	2.517148	-2.317766
H	6.797873	-1.806049	-1.829981
H	6.429459	-3.417737	-1.255988
H	6.793127	-2.137615	-0.095440
H	3.010159	-2.041630	-2.177282
H	4.167721	-3.314994	-2.554225
H	4.480454	-1.676538	-3.079135
H	-5.282065	-0.626287	0.103162
H	-4.070706	-1.867644	0.303353
H	-2.477453	1.108137	3.042400
H	-3.396094	2.480555	2.474512
H	-5.439240	-1.310340	2.418077
H	-3.699276	-1.317630	2.619242
H	-4.758587	0.669592	3.713284
H	-5.399886	1.179393	2.166040

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	1.338383
O1	C14	1.420018
O2	C12	1.206281
O3	C23	1.202791
O4	C24	1.204652
N5	C24	1.388768
N5	C14	1.429604
N5	C23	1.392068
C6	C7	1.495248
C6	C8	1.522405
C6	C9	1.509199
C6	C10	1.508418
C7	C8	1.506526
C7	C11	1.486667
C7	H25	1.087441
C8	H26	1.084992
C8	C12	1.473975
C9	H29	1.092475
C9	H27	1.092017
C9	H28	1.089455
C10	H32	1.089836
C10	H31	1.091798
C10	H30	1.092003
C11	C13	1.335331
C11	H33	1.086611
C13	C15	1.497963
C13	C16	1.497654
C14	H34	1.089934
C14	H35	1.087232
C15	H38	1.090147
C15	H36	1.093304
C15	H37	1.093320
C16	H41	1.093451
C16	H39	1.088559
C16	H40	1.093206
C17	C19	1.483085
C17	C23	1.484224
C17	C18	1.333048
C18	C20	1.483028
C18	C24	1.483970
C19	C21	1.529839
C19	H42	1.094599
C19	H43	1.092342
C20	H44	1.095368
C20	H45	1.092752
C20	C22	1.529871
C21	H47	1.093950
C21	C22	1.528029
C21	H46	1.091051
C22	H48	1.090545
C22	H49	1.093607

Solvation input


CPCM Dielectric	-0.03131673Eh
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	-1094.87706272	Eh
Nuclear Repulsion	2152.41082886	Eh
Electronic Energy	-3247.28789158	Eh
One Electron Energy	-5767.31925453	Eh
Two Electron Energy	2520.03136295	Eh
Potential Energy	-2184.92720730	Eh
Kinetic Energy	1090.05014458	Eh
Virial Ratio	2.00442816
Dispersion correction	-0.025606295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.51905	-17.78694	-0.26789
y	-10.52439	10.77628	0.25189
z	12.77700	-11.53831	1.23869
μ [Debye]			3.28431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87706272	Eh
Final Single Point Energy	-1094.90266902
CPCM Dielectric	-0.03131673	Eh
Nuclear Repulsion	2152.41082886	Eh
Dispersion correction	-0.025606295	Eh

Report data

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