Tetramethrin_1R_CONF207_water

Title:	Tetramethrin_1R_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406988
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_CONF207_water
O	0.380395	1.367164	-0.865523
O	0.788341	-0.699412	-1.632042
O	-2.185762	2.791624	0.489581
O	-2.292840	-1.020097	-1.986638
N	-1.946366	1.030295	-0.976399
C	2.584723	-0.897248	0.929296
C	3.464052	-0.529253	-0.223350
C	2.208894	0.275896	0.032952
C	1.826004	-2.199257	0.873826
C	3.019298	-0.524025	2.324696
C	4.780537	0.131883	-0.038765
C	1.078780	0.220210	-0.904557
C	5.961142	-0.492167	-0.064950
C	-0.786369	1.497233	-1.665722
C	7.242367	0.261817	0.120432
C	6.114095	-1.967226	-0.271306
C	-3.634170	0.854880	0.584797
C	-3.657941	-0.265268	-0.138949
C	-4.572286	1.181581	1.685875
C	-4.615972	-1.381517	0.048669
C	-5.769732	0.231814	1.628350
C	-5.339813	-1.214155	1.386274
C	-2.532914	1.709727	0.085899
C	-2.577943	-0.196682	-1.154259
H	3.395055	-1.211724	-1.065839
H	2.364328	1.249009	0.485597
H	2.411611	-2.973768	1.372539
H	1.632593	-2.543513	-0.139077
H	0.870589	-2.125044	1.396684
H	2.160746	-0.489533	2.997552
H	3.513015	0.446193	2.365180
H	3.716664	-1.267759	2.715911
H	4.768594	1.203894	0.135702
H	-0.695676	0.974540	-2.615539
H	-0.885981	2.561306	-1.863218
H	7.786733	-0.102466	0.995483
H	7.076030	1.331309	0.247625
H	7.907388	0.122247	-0.735613
H	6.671361	-2.411802	0.557085
H	6.691696	-2.175791	-1.175414
H	5.164077	-2.493157	-0.350649
H	-4.050404	1.090430	2.643670
H	-4.894519	2.222785	1.615339
H	-5.330311	-1.384247	-0.780654
H	-4.097169	-2.341604	0.002642
H	-6.336882	0.303698	2.557018
H	-6.440339	0.549346	0.825124
H	-6.208775	-1.872418	1.414352
H	-4.677446	-1.534238	2.195319

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	1.420766
O1	C12	1.343417
O2	C12	1.208012
O3	C23	1.205809
O4	C24	1.205052
N5	C23	1.390735
N5	C14	1.427862
N5	C24	1.391401
C6	C10	1.508407
C6	C9	1.507965
C6	C7	1.495738
C6	C8	1.523465
C7	H25	1.086423
C7	C11	1.484690
C7	C8	1.513069
C8	C12	1.469415
C8	H26	1.084434
C9	H29	1.091653
C9	H27	1.091567
C9	H28	1.087149
C10	H32	1.092021
C10	H31	1.089366
C10	H30	1.091346
C11	C13	1.335647
C11	H33	1.086181
C13	C15	1.498131
C13	C16	1.497256
C14	H34	1.087927
C14	H35	1.086820
C15	H38	1.092953
C15	H37	1.089798
C15	H36	1.093047
C16	H39	1.092897
C16	H41	1.088776
C16	H40	1.092947
C17	C23	1.480685
C17	C19	1.482959
C17	C18	1.333831
C18	C20	1.482915
C18	C24	1.483898
C19	H42	1.094550
C19	H43	1.092207
C19	C21	1.529459
C20	C22	1.530079
C20	H44	1.094561
C20	H45	1.092265
C21	H47	1.093486
C21	C22	1.527828
C21	H46	1.090528
C22	H49	1.093498
C22	H48	1.090501

Solvation input


CPCM Dielectric	-0.04193433Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86943973	Eh
Nuclear Repulsion	2074.63296849	Eh
Electronic Energy	-3169.50240822	Eh
One Electron Energy	-5611.81627231	Eh
Two Electron Energy	2442.31386409	Eh
Potential Energy	-2184.91265026	Eh
Kinetic Energy	1090.04321053	Eh
Virial Ratio	2.00442756
Dispersion correction	-0.022957238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.05853	-21.71941	-0.66088
y	-12.09327	12.03725	-0.05602
z	14.66598	-13.06976	1.59622
μ [Debye]			4.39357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86943973	Eh
Final Single Point Energy	-1094.89239697
CPCM Dielectric	-0.04193433	Eh
Nuclear Repulsion	2074.63296849	Eh
Dispersion correction	-0.022957238	Eh

Report data

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