Tetramethrin_RS_CONF65_water

Title:	Tetramethrin_RS_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406532
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_RS_CONF65_water
O	1.134013	-1.749992	-1.028845
O	1.783000	-1.518230	1.104597
O	-1.586020	-1.381207	-2.788821
O	-1.193243	-1.247726	1.738730
N	-1.157687	-1.653557	-0.539185
C	4.146186	0.177327	0.026195
C	2.989044	1.108985	0.093283
C	2.844810	-0.247945	-0.625849
C	5.240779	0.521194	-0.958308
C	4.677486	-0.502210	1.263895
C	2.253016	1.401588	1.344474
C	1.910084	-1.223834	-0.059335
C	0.993822	1.847370	1.371886
C	-0.012873	-2.501663	-0.656155
C	0.302170	2.163923	2.660988
C	0.193995	2.059577	0.117230
C	-2.781843	-0.116176	-1.109711
C	-2.654871	-0.069885	0.216877
C	-3.735565	0.693114	-1.905855
C	-3.427446	0.820773	1.116071
C	-4.771351	1.317963	-0.970192
C	-4.121821	1.899798	0.283645
C	-1.805407	-1.094604	-1.638208
C	-1.599175	-1.028297	0.624982
H	3.009981	1.927665	-0.621828
H	2.825502	-0.190189	-1.707379
H	5.772525	-0.375863	-1.280573
H	4.848510	1.016074	-1.847365
H	5.968808	1.192035	-0.498551
H	5.456549	0.121051	1.706917
H	3.932432	-0.685791	2.032026
H	5.134548	-1.459166	1.006525
H	2.780294	1.266544	2.283747
H	0.131103	-3.047074	0.273734
H	-0.176634	-3.218250	-1.456226
H	0.950718	2.013982	3.523897
H	-0.051048	3.198183	2.675331
H	-0.583223	1.534930	2.788379
H	-0.858337	2.239040	0.338824
H	0.553841	2.928324	-0.440591
H	0.250429	1.207004	-0.563094
H	-3.184051	1.468541	-2.447185
H	-4.216044	0.075658	-2.668121
H	-4.159606	0.228892	1.674493
H	-2.767151	1.268586	1.863170
H	-5.325099	2.092348	-1.502097
H	-5.498563	0.554875	-0.678656
H	-4.868760	2.408284	0.894011
H	-3.385577	2.654716	-0.008351

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	1.348732
O1	C14	1.421005
O2	C12	1.207293
O3	C23	1.205895
O4	C24	1.205556
N5	C14	1.429533
N5	C24	1.393250
N5	C23	1.392775
C6	C10	1.508626
C6	C8	1.516442
C6	C9	1.511828
C6	C7	1.487100
C7	H25	1.087225
C7	C11	1.480822
C7	C8	1.542470
C8	C12	1.465268
C8	H26	1.083243
C9	H28	1.090506
C9	H27	1.091476
C9	H29	1.091527
C10	H30	1.091633
C10	H32	1.091288
C10	H31	1.085741
C11	C13	1.336055
C11	H33	1.085584
C13	C16	1.502969
C13	C15	1.496787
C14	H34	1.087610
C14	H35	1.086475
C15	H36	1.089821
C15	H37	1.093006
C15	H38	1.093518
C16	H40	1.093332
C16	H41	1.092202
C16	H39	1.090281
C17	C19	1.482694
C17	C23	1.479884
C17	C18	1.333454
C18	C24	1.483104
C18	C20	1.482799
C19	H42	1.094757
C19	C21	1.529299
C19	H43	1.092319
C20	H45	1.093016
C20	C22	1.529505
C20	H44	1.094631
C21	C22	1.527262
C21	H46	1.090519
C21	H47	1.093679
C22	H49	1.094175
C22	H48	1.090423

Solvation input


CPCM Dielectric	-0.04461296Eh
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	-1094.86567086	Eh
Nuclear Repulsion	2227.63196006	Eh
Electronic Energy	-3322.49763092	Eh
One Electron Energy	-5917.87446711	Eh
Two Electron Energy	2595.37683619	Eh
Potential Energy	-2184.90275448	Eh
Kinetic Energy	1090.03708361	Eh
Virial Ratio	2.00442975
Dispersion correction	-0.028965680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.11246	-7.28087	-1.16841
y	19.77999	-18.07314	1.70685
z	5.23424	-6.08362	-0.84938
μ [Debye]			5.68361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86567086	Eh
Final Single Point Energy	-1094.89463654
CPCM Dielectric	-0.04461296	Eh
Nuclear Repulsion	2227.63196006	Eh
Dispersion correction	-0.028965680	Eh

Report data

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