Tetramethrin_RS_CONF119_gas

Title:	Tetramethrin_RS_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407959
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_CONF119_gas
O	0.425869	-1.058947	-0.080048
O	1.710377	-0.240808	-1.723513
O	-1.822357	0.911700	-1.266188
O	-2.432521	-3.246904	0.470528
N	-1.809621	-1.296900	-0.601214
C	2.443335	1.862664	0.491645
C	3.553285	0.857213	0.526592
C	2.106776	0.383430	0.564767
C	2.174189	2.645283	1.754975
C	2.173785	2.656746	-0.762027
C	4.456503	0.610448	-0.615081
C	1.439604	-0.309420	-0.555435
C	5.790668	0.656357	-0.573617
C	-0.483932	-1.630722	-1.003924
C	6.600124	0.377772	-1.805382
C	6.608915	0.977845	0.640682
C	-3.662333	-0.057931	-0.025776
C	-3.838482	-1.276536	0.484333
C	-4.627710	1.063800	0.085015
C	-5.025574	-1.711230	1.262426
C	-5.980835	0.530032	0.558976
C	-5.828395	-0.482491	1.694833
C	-2.345244	-0.016606	-0.715733
C	-2.647901	-2.109092	0.158927
H	4.025131	0.755661	1.498151
H	1.764221	0.042491	1.534743
H	2.375831	2.058590	2.652427
H	2.802618	3.537055	1.794646
H	1.132916	2.970051	1.797961
H	1.121668	2.941972	-0.814858
H	2.767817	3.572183	-0.743408
H	2.416199	2.126041	-1.677332
H	3.993431	0.374452	-1.564104
H	-0.383201	-2.715012	-0.981897
H	-0.295344	-1.265003	-2.011815
H	5.972145	0.144173	-2.663698
H	7.224982	1.234886	-2.069031
H	7.278741	-0.464683	-1.647618
H	6.016502	1.215402	1.521838
H	7.267790	0.143764	0.896782
H	7.258211	1.835582	0.445869
H	-4.236100	1.808340	0.785731
H	-4.720909	1.581556	-0.872178
H	-5.638027	-2.378079	0.646923
H	-4.717751	-2.305739	2.125229
H	-6.613728	1.359299	0.878251
H	-6.494191	0.055222	-0.282160
H	-6.810449	-0.791423	2.055819
H	-5.323829	-0.003687	2.539103

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	1.417114
O1	C12	1.347383
O2	C12	1.201013
O3	C23	1.199235
O4	C24	1.199208
N5	C14	1.425154
N5	C24	1.392905
N5	C23	1.392537
C6	C7	1.498046
C6	C9	1.510276
C6	C10	1.508283
C6	C8	1.518800
C7	C8	1.522602
C7	H25	1.084840
C7	C11	1.476521
C8	H26	1.083714
C8	C12	1.476486
C9	H29	1.091591
C9	H28	1.091675
C9	H27	1.091003
C10	H31	1.091442
C10	H32	1.085447
C10	H30	1.091373
C11	C13	1.335598
C11	H33	1.082023
C13	C15	1.500025
C13	C16	1.499135
C14	H34	1.089182
C14	H35	1.088651
C15	H36	1.088868
C15	H38	1.093225
C15	H37	1.092979
C16	H39	1.088036
C16	H41	1.093275
C16	H40	1.093341
C17	C19	1.484085
C17	C23	1.487438
C17	C18	1.332756
C18	C20	1.484444
C18	C24	1.488799
C19	H42	1.094852
C19	C21	1.529868
C19	H43	1.092234
C20	C22	1.530130
C20	H45	1.092074
C20	H44	1.094820
C21	C22	1.529252
C21	H46	1.090951
C21	H47	1.093841
C22	H49	1.093907
C22	H48	1.090954

Total SCF energy

	Value	Units
Total Energy	-1094.85262535	Eh
Nuclear Repulsion	2066.13956705	Eh
Electronic Energy	-3160.99219240	Eh
One Electron Energy	-5594.29319762	Eh
Two Electron Energy	2433.30100522	Eh
Potential Energy	-2184.94641300	Eh
Kinetic Energy	1090.09378765	Eh
Virial Ratio	2.00436553
Dispersion correction	-0.022434019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.44493	-18.57376	-1.12883
y	16.52489	-15.96525	0.55963
z	6.72643	-5.73898	0.98745
μ [Debye]			4.06887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85262535	Eh
Final Single Point Energy	-1094.87505937
Nuclear Repulsion	2066.13956705	Eh
Dispersion correction	-0.022434019	Eh

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