Tetramethrin_1R_CONF161_gas

Title:	Tetramethrin_1R_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415193
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_CONF161_gas
O	0.191097	0.526050	0.149556
O	1.836033	1.980937	0.542032
O	-2.561605	0.073457	2.224177
O	-2.187932	1.561237	-2.059740
N	-2.048631	1.019051	0.179968
C	3.443178	-0.096487	-1.213718
C	3.821182	-0.199517	0.233417
C	2.359319	-0.247943	-0.161182
C	3.653993	1.223011	-1.915260
C	3.645516	-1.282490	-2.126641
C	4.473541	-1.382986	0.820562
C	1.479909	0.878500	0.216070
C	5.445139	-1.343787	1.734292
C	-0.758258	1.539122	0.461730
C	6.058524	-2.600723	2.271530
C	5.997790	-0.053190	2.283353
C	-4.005450	-0.186229	0.299017
C	-3.896413	0.248675	-0.956081
C	-5.138190	-0.985152	0.829865
C	-4.877658	-0.011993	-2.038935
C	-6.305233	-0.936281	-0.158834
C	-5.837567	-1.121395	-1.603099
C	-2.818929	0.273388	1.070580
C	-2.633842	1.024127	-1.085181
H	4.110307	0.749013	0.673465
H	1.876752	-1.218938	-0.137327
H	2.941834	1.347710	-2.733577
H	4.656918	1.251128	-2.345372
H	3.553893	2.077649	-1.250872
H	4.676668	-1.319145	-2.482233
H	2.994896	-1.204190	-2.999311
H	3.430385	-2.235211	-1.644877
H	4.129436	-2.355024	0.481214
H	-0.587285	2.427710	-0.145340
H	-0.700292	1.807422	1.516627
H	5.933537	-2.666157	3.355383
H	7.134627	-2.624771	2.080832
H	5.620488	-3.494815	1.829331
H	5.216708	0.579331	2.707785
H	6.502742	0.532172	1.512638
H	6.725389	-0.238957	3.072809
H	-4.808653	-2.016551	0.991724
H	-5.437173	-0.613934	1.812569
H	-5.424851	0.909704	-2.261311
H	-4.360563	-0.277937	-2.963436
H	-7.039673	-1.700412	0.098816
H	-6.814480	0.027144	-0.065130
H	-6.696461	-1.151618	-2.274748
H	-5.335284	-2.088211	-1.697891

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	1.423040
O1	C12	1.337790
O2	C12	1.203513
O3	C23	1.198739
O4	C24	1.198786
N5	C14	1.419481
N5	C23	1.393758
N5	C24	1.393951
C6	C8	1.518394
C6	C7	1.499234
C6	C9	1.509198
C6	C10	1.510289
C7	C8	1.514958
C7	H25	1.084871
C7	C11	1.473401
C8	H26	1.084560
C8	C12	1.478024
C9	H29	1.087124
C9	H28	1.091625
C9	H27	1.091954
C10	H30	1.091359
C10	H32	1.089062
C10	H31	1.091325
C11	C13	1.334332
C11	H33	1.085552
C13	C15	1.498250
C13	C16	1.507492
C14	H35	1.090024
C14	H34	1.089658
C15	H36	1.092996
C15	H37	1.093134
C15	H38	1.089411
C16	H40	1.091617
C16	H41	1.089564
C16	H39	1.091015
C17	C19	1.484310
C17	C23	1.488082
C17	C18	1.332780
C18	C24	1.487306
C18	C20	1.484373
C19	H42	1.094795
C19	H43	1.092200
C19	C21	1.530328
C20	H45	1.092161
C20	C22	1.530409
C20	H44	1.094713
C21	H47	1.093755
C21	C22	1.529340
C21	H46	1.090725
C22	H49	1.093621
C22	H48	1.090745

Total SCF energy

	Value	Units
Total Energy	-1094.85567013	Eh
Nuclear Repulsion	2029.89432284	Eh
Electronic Energy	-3124.74999296	Eh
One Electron Energy	-5521.58606028	Eh
Two Electron Energy	2396.83606732	Eh
Potential Energy	-2184.94641195	Eh
Kinetic Energy	1090.09074183	Eh
Virial Ratio	2.00437113
Dispersion correction	-0.021549567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.90152	-21.89325	-0.99173
y	-12.86085	11.82114	-1.03971
z	-2.73769	2.27015	-0.46754
μ [Debye]			3.84065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85567013	Eh
Final Single Point Energy	-1094.87721969
Nuclear Repulsion	2029.89432284	Eh
Dispersion correction	-0.021549567	Eh

Report data

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