Tetramethrin_1R_CONF180_water

Title:	Tetramethrin_1R_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444208
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_CONF180_water
O	0.631735	0.876384	-1.315208
O	1.351691	2.941967	-0.823824
O	-1.603131	2.370778	0.586250
O	-2.176474	-1.034304	-2.360363
N	-1.693260	0.882359	-1.170854
C	2.325162	0.248388	1.250186
C	2.883386	-0.373794	0.003103
C	2.566388	1.104153	0.015410
C	0.921544	-0.118474	1.668404
C	3.237566	0.515383	2.422147
C	4.300717	-0.786063	-0.103971
C	1.470359	1.741818	-0.734685
C	4.746724	-2.020767	-0.356431
C	-0.569600	1.351153	-1.912729
C	6.215913	-2.301531	-0.456011
C	3.868736	-3.218108	-0.554989
C	-3.118642	0.481494	0.595663
C	-3.282033	-0.522536	-0.267746
C	-3.879645	0.653987	1.856426
C	-4.238937	-1.643402	-0.103377
C	-5.104383	-0.262453	1.837912
C	-4.760633	-1.663592	1.334634
C	-2.069016	1.385507	0.069880
C	-2.350600	-0.322058	-1.403754
H	2.174615	-0.995716	-0.532245
H	3.419516	1.768615	0.105143
H	0.298697	-0.458923	0.843093
H	0.421214	0.722961	2.151732
H	0.962509	-0.931979	2.395247
H	4.230104	0.845907	2.118701
H	3.356686	-0.387614	3.024252
H	2.815498	1.288347	3.066864
H	5.037943	-0.000524	0.036821
H	-0.618340	0.945727	-2.919905
H	-0.589740	2.436373	-1.970311
H	6.817653	-1.403447	-0.317851
H	6.467030	-2.729811	-1.429925
H	6.527039	-3.035532	0.291838
H	4.118031	-3.994265	0.173168
H	4.032918	-3.659858	-1.541050
H	2.806175	-3.004899	-0.456299
H	-3.230324	0.416264	2.705002
H	-4.173374	1.698227	1.983426
H	-5.062706	-1.517348	-0.812984
H	-3.762045	-2.591998	-0.360206
H	-5.532562	-0.318880	2.839251
H	-5.870456	0.175907	1.192370
H	-5.637957	-2.308460	1.394406
H	-4.001288	-2.104692	1.986123

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	1.337637
O1	C14	1.423251
O2	C12	1.209291
O3	C23	1.206004
O4	C24	1.205286
N5	C23	1.390601
N5	C14	1.425748
N5	C24	1.391747
C6	C9	1.509847
C6	C10	1.509059
C6	C8	1.521577
C6	C7	1.501313
C7	C8	1.511611
C7	C11	1.479952
C7	H25	1.084316
C8	H26	1.085076
C8	C12	1.473275
C9	H29	1.091682
C9	H27	1.088569
C9	H28	1.091764
C10	H31	1.091844
C10	H32	1.091455
C10	H30	1.089246
C11	C13	1.336844
C11	H33	1.086460
C13	C15	1.499087
C13	C16	1.497970
C14	H34	1.086807
C14	H35	1.086933
C15	H37	1.093157
C15	H36	1.089832
C15	H38	1.093085
C16	H40	1.092893
C16	H41	1.088225
C16	H39	1.093060
C17	C19	1.482701
C17	C23	1.481689
C17	C18	1.334259
C18	C24	1.482657
C18	C20	1.482910
C19	H42	1.094628
C19	H43	1.092173
C19	C21	1.529767
C20	H44	1.094544
C20	H45	1.092347
C20	C22	1.529853
C21	H47	1.093504
C21	C22	1.527954
C21	H46	1.090505
C22	H49	1.093440
C22	H48	1.090470

Solvation input


CPCM Dielectric	-0.04149075Eh
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	-1094.86826391	Eh
Nuclear Repulsion	2126.28856490	Eh
Electronic Energy	-3221.15682881	Eh
One Electron Energy	-5714.39159301	Eh
Two Electron Energy	2493.23476420	Eh
Potential Energy	-2184.90244041	Eh
Kinetic Energy	1090.03417650	Eh
Virial Ratio	2.00443480
Dispersion correction	-0.024663682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.99611	-15.20743	-1.21133
y	-18.33920	16.17810	-2.16110
z	14.98155	-13.78942	1.19212
μ [Debye]			6.98825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86826391	Eh
Final Single Point Energy	-1094.89292759
CPCM Dielectric	-0.04149075	Eh
Nuclear Repulsion	2126.2885649	Eh
Dispersion correction	-0.024663682	Eh

Report data

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