Tetramethrin_RS_CONF106_gas

Title:	Tetramethrin_RS_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464397
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF106_gas
O	1.192550	-1.128996	-0.428572
O	2.725464	-2.226359	-1.614604
O	-1.366125	0.142738	-2.382467
O	-1.310977	-2.315040	1.443939
N	-1.070027	-1.334626	-0.631919
C	3.551102	-0.200868	1.314701
C	3.209840	0.898040	0.365967
C	3.457292	-0.507550	-0.169675
C	4.951457	-0.226180	1.883093
C	2.519118	-0.711954	2.290717
C	1.893284	1.585346	0.383298
C	2.446994	-1.376344	-0.809551
C	1.304003	2.156663	-0.666501
C	0.167871	-1.915506	-1.018336
C	0.033127	2.937590	-0.518193
C	1.843124	2.073808	-2.060463
C	-2.771352	0.201309	-0.413400
C	-2.765268	-0.528519	0.702122
C	-3.714229	1.311660	-0.699605
C	-3.715351	-0.372662	1.831702
C	-4.425398	1.720637	0.591935
C	-4.889977	0.505777	1.395836
C	-1.677688	-0.276082	-1.301667
C	-1.655445	-1.514840	0.620454
H	4.037311	1.564060	0.130202
H	4.415970	-0.647920	-0.655712
H	5.687094	0.157305	1.175048
H	5.010816	0.387005	2.784387
H	5.247490	-1.241655	2.151568
H	2.565831	-0.125391	3.210740
H	1.499215	-0.665136	1.921591
H	2.724990	-1.749927	2.557166
H	1.415480	1.678717	1.354203
H	0.217432	-2.943284	-0.658277
H	0.244583	-1.910383	-2.105150
H	0.197582	3.993453	-0.749154
H	-0.728356	2.584572	-1.216776
H	-0.370970	2.877367	0.492419
H	1.129953	1.559576	-2.709258
H	1.989471	3.070322	-2.484719
H	2.791201	1.542983	-2.118958
H	-3.181504	2.158358	-1.138594
H	-4.436428	0.991160	-1.457424
H	-4.059874	-1.350919	2.174404
H	-3.192927	0.071327	2.685256
H	-3.742096	2.318028	1.202692
H	-5.274774	2.364117	0.358354
H	-5.576431	-0.089064	0.786360
H	-5.455086	0.828428	2.271407

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	1.334150
O1	C14	1.419995
O2	C12	1.203404
O3	C23	1.200254
O4	C24	1.198793
N5	C14	1.420961
N5	C23	1.392239
N5	C24	1.394141
C6	C9	1.511524
C6	C10	1.509572
C6	C8	1.518626
C6	C7	1.491360
C7	H25	1.088061
C7	C11	1.485264
C7	C8	1.524411
C8	H26	1.083974
C8	C12	1.478156
C9	H29	1.091285
C9	H28	1.091719
C9	H27	1.090665
C10	H30	1.092099
C10	H32	1.091222
C10	H31	1.085656
C11	H33	1.086127
C11	C13	1.332566
C13	C16	1.496879
C13	C15	1.498989
C14	H34	1.090150
C14	H35	1.089530
C15	H38	1.090072
C15	H36	1.093268
C15	H37	1.092015
C16	H40	1.092909
C16	H41	1.088139
C16	H39	1.092695
C17	C18	1.333070
C17	C23	1.487623
C17	C19	1.484523
C18	C20	1.484217
C18	C24	1.487012
C19	H42	1.092431
C19	H43	1.094797
C19	C21	1.530065
C20	C22	1.530157
C20	H45	1.094809
C20	H44	1.092304
C21	C22	1.529044
C21	H46	1.093984
C21	H47	1.090902
C22	H49	1.090906
C22	H48	1.093854

Total SCF energy

	Value	Units
Total Energy	-1094.84935900	Eh
Nuclear Repulsion	2216.41604055	Eh
Electronic Energy	-3311.26539955	Eh
One Electron Energy	-5894.45855756	Eh
Two Electron Energy	2583.19315801	Eh
Potential Energy	-2184.95155587	Eh
Kinetic Energy	1090.10219688	Eh
Virial Ratio	2.00435479
Dispersion correction	-0.028166803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.60471	-3.87805	-1.27334
y	17.70323	-16.45927	1.24395
z	9.42634	-8.50240	0.92394
μ [Debye]			5.09786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.849359	Eh
Final Single Point Energy	-1094.8775258
Nuclear Repulsion	2216.41604055	Eh
Dispersion correction	-0.028166803	Eh

Report data

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