Tetramethrin_RR_CONF197_gas

Title:	Tetramethrin_RR_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404034
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_CONF197_gas
O	-0.352102	0.434810	-0.566097
O	-1.856145	0.941785	-2.134744
O	2.415722	2.484310	-0.189141
O	2.047601	-1.956745	-1.114357
N	1.917432	0.337597	-0.881546
C	-3.630473	1.503477	0.420321
C	-4.035555	0.229730	-0.238848
C	-2.576506	0.455077	0.097029
C	-3.700197	2.788774	-0.366838
C	-3.918805	1.688148	1.891029
C	-4.818662	-0.813510	0.472157
C	-1.602357	0.644728	-0.995900
C	-4.672707	-2.129182	0.310175
C	0.679718	0.577031	-1.534146
C	-5.530105	-3.106866	1.055288
C	-3.663803	-2.738153	-0.614526
C	3.805745	0.595075	0.408137
C	3.698894	-0.705110	0.135409
C	4.892572	1.212488	1.208220
C	4.659708	-1.749997	0.568834
C	5.663798	0.119868	1.951786
C	5.949006	-1.086496	1.056873
C	2.663167	1.311601	-0.219751
C	2.476944	-0.923494	-0.684087
H	-4.250407	0.326244	-1.300745
H	-2.189256	-0.083511	0.954421
H	-2.965353	3.510309	-0.004731
H	-3.531457	2.642985	-1.430999
H	-4.688076	3.237575	-0.246508
H	-4.929168	2.074973	2.040327
H	-3.834169	0.757778	2.452445
H	-3.223087	2.405246	2.329702
H	-5.589429	-0.461494	1.152266
H	0.682710	1.584492	-1.950266
H	0.551054	-0.144196	-2.341498
H	-6.234397	-2.609983	1.721570
H	-6.102621	-3.732293	0.365984
H	-4.919490	-3.785531	1.656174
H	-4.153749	-3.400583	-1.332658
H	-3.098407	-1.999781	-1.178714
H	-2.951733	-3.355807	-0.060601
H	5.557343	1.773639	0.543413
H	4.481693	1.947854	1.903618
H	4.206688	-2.350431	1.364448
H	4.858396	-2.446052	-0.249143
H	6.597659	0.527573	2.341507
H	5.081129	-0.203998	2.819144
H	6.560174	-1.814844	1.591724
H	6.536347	-0.763637	0.192379

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	1.421970
O1	C12	1.338631
O2	C12	1.204000
O3	C23	1.198921
O4	C24	1.198781
N5	C14	1.419560
N5	C23	1.393835
N5	C24	1.393698
C6	C7	1.490311
C6	C8	1.521350
C6	C10	1.510040
C6	C9	1.508797
C7	C8	1.514074
C7	H25	1.087705
C7	C11	1.485643
C8	H26	1.084048
C8	C12	1.476288
C9	H27	1.091664
C9	H28	1.087275
C9	H29	1.091699
C10	H31	1.089926
C10	H30	1.092134
C10	H32	1.091186
C11	H33	1.086529
C11	C13	1.333617
C13	C16	1.497934
C13	C15	1.498730
C14	H34	1.090019
C14	H35	1.090202
C15	H38	1.092932
C15	H36	1.089427
C15	H37	1.092737
C16	H40	1.087738
C16	H41	1.093331
C16	H39	1.092966
C17	C19	1.484090
C17	C23	1.487662
C17	C18	1.332771
C18	C20	1.484187
C18	C24	1.487423
C19	H42	1.094888
C19	H43	1.092320
C19	C21	1.530196
C20	H44	1.094874
C20	C22	1.529936
C20	H45	1.092271
C21	C22	1.528897
C21	H47	1.093939
C21	H46	1.090964
C22	H48	1.090909
C22	H49	1.093873

Total SCF energy

	Value	Units
Total Energy	-1094.85622251	Eh
Nuclear Repulsion	2055.33193809	Eh
Electronic Energy	-3150.18816059	Eh
One Electron Energy	-5572.47231815	Eh
Two Electron Energy	2422.28415756	Eh
Potential Energy	-2184.95190746	Eh
Kinetic Energy	1090.09568495	Eh
Virial Ratio	2.00436708
Dispersion correction	-0.022408449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.51058	17.56469	1.05411
y	-6.16954	5.69657	-0.47297
z	12.71918	-11.50606	1.21312
μ [Debye]			4.25817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85622251	Eh
Final Single Point Energy	-1094.87863096
Nuclear Repulsion	2055.33193809	Eh
Dispersion correction	-0.022408449	Eh

Report data

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