Tetramethrin_RR_CONF127_water

Title:	Tetramethrin_RR_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414867
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_RR_CONF127_water
O	-0.681327	0.847414	0.939805
O	-0.348342	1.670061	-1.108215
O	2.363458	2.803056	-0.410821
O	1.649363	-1.025468	1.939769
N	1.680950	1.049496	0.935297
C	-2.332344	-1.323591	-0.468955
C	-3.256248	-0.292871	0.107971
C	-2.120379	0.144761	-0.801230
C	-1.399760	-2.062067	0.459954
C	-2.806478	-2.183342	-1.617268
C	-4.643028	-0.128100	-0.376023
C	-0.975531	0.956194	-0.358658
C	-5.754553	-0.136377	0.366840
C	0.445758	1.554121	1.445748
C	-7.101409	0.025003	-0.271996
C	-5.789305	-0.311822	1.854050
C	3.509943	0.675944	-0.418240
C	3.307950	-0.445675	0.274183
C	4.596536	0.886588	-1.405072
C	4.120894	-1.680176	0.154079
C	5.636467	-0.225854	-1.262988
C	4.983030	-1.598222	-1.106997
C	2.481603	1.668843	-0.022783
C	2.137277	-0.244886	1.160021
H	-3.096563	-0.097219	1.162530
H	-2.414234	0.413898	-1.810020
H	-0.441193	-2.266548	-0.020954
H	-1.212224	-1.537018	1.392772
H	-1.845717	-3.024408	0.718544
H	-3.418541	-1.638426	-2.333958
H	-1.954042	-2.596746	-2.159204
H	-3.397219	-3.021622	-1.243349
H	-4.756719	-0.000626	-1.448832
H	0.398163	1.413641	2.522004
H	0.381325	2.619367	1.228902
H	-7.736419	-0.840251	-0.065423
H	-7.626681	0.894913	0.130191
H	-7.032986	0.142260	-1.353128
H	-4.806838	-0.423913	2.308253
H	-6.283633	0.538795	2.329740
H	-6.377492	-1.194207	2.118667
H	4.169069	0.891620	-2.412702
H	5.052227	1.869569	-1.266480
H	4.746118	-1.790552	1.045502
H	3.473108	-2.559315	0.128575
H	6.296102	-0.221278	-2.131322
H	6.263201	-0.022551	-0.390438
H	5.746653	-2.376136	-1.077961
H	4.359324	-1.802324	-1.981644

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	1.423283
O1	C12	1.335813
O2	C12	1.210292
O3	C23	1.204563
O4	C24	1.206389
N5	C14	1.428603
N5	C23	1.393755
N5	C24	1.390741
C6	C7	1.499609
C6	C9	1.509282
C6	C10	1.510827
C6	C8	1.520327
C7	H25	1.084377
C7	C11	1.478025
C7	C8	1.519331
C8	C12	1.471384
C8	H26	1.084639
C9	H28	1.086736
C9	H29	1.091717
C9	H27	1.091758
C10	H31	1.091442
C10	H30	1.088669
C10	H32	1.091560
C11	H33	1.086322
C11	C13	1.336937
C13	C15	1.499392
C13	C16	1.497926
C14	H35	1.089001
C14	H34	1.086429
C15	H37	1.092890
C15	H38	1.089623
C15	H36	1.092966
C16	H39	1.088166
C16	H41	1.092973
C16	H40	1.092790
C17	C19	1.482866
C17	C23	1.483145
C17	C18	1.333522
C18	C20	1.483002
C18	C24	1.481722
C19	H42	1.094565
C19	H43	1.092297
C19	C21	1.529435
C20	H45	1.092320
C20	H44	1.094405
C20	C22	1.529806
C21	H47	1.093376
C21	H46	1.090478
C21	C22	1.527975
C22	H49	1.093469
C22	H48	1.090465

Solvation input


CPCM Dielectric	-0.04157460Eh
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	-1094.86778300	Eh
Nuclear Repulsion	2115.30732141	Eh
Electronic Energy	-3210.17510441	Eh
One Electron Energy	-5693.08677581	Eh
Two Electron Energy	2482.91167140	Eh
Potential Energy	-2184.90238477	Eh
Kinetic Energy	1090.03460177	Eh
Virial Ratio	2.00443397
Dispersion correction	-0.024109518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.42314	19.81091	0.38777
y	-16.23744	14.63364	-1.60379
z	-4.49448	4.73801	0.24353
μ [Debye]			4.23941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.867783	Eh
Final Single Point Energy	-1094.89189252
CPCM Dielectric	-0.0415746	Eh
Nuclear Repulsion	2115.30732141	Eh
Dispersion correction	-0.024109518	Eh

Report data

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