Tetramethrin_1R_CONF66_gas

Title:	Tetramethrin_1R_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464011
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_1R_CONF66_gas
O	0.417848	1.870851	-1.054938
O	0.518925	1.214489	1.082208
O	-1.901833	0.343596	-2.535861
O	-2.451795	2.190304	1.588639
N	-1.867901	1.516308	-0.547741
C	3.547103	0.776126	0.416244
C	2.822465	-0.531630	0.337958
C	2.289538	0.654462	-0.428533
C	3.537569	1.541066	1.716835
C	4.833845	0.930338	-0.356993
C	3.362932	-1.699835	-0.402625
C	1.005628	1.257388	-0.015395
C	4.127765	-2.651430	0.134027
C	-0.848910	2.467853	-0.848793
C	4.609884	-3.816936	-0.675207
C	4.561076	-2.643093	1.568254
C	-3.220484	-0.342573	-0.624112
C	-3.364806	0.188853	0.589050
C	-3.905410	-1.569308	-1.104131
C	-4.252554	-0.340025	1.654118
C	-4.509979	-2.315081	0.087565
C	-5.216857	-1.366318	1.056460
C	-2.265700	0.492701	-1.402295
C	-2.522720	1.411679	0.682166
H	2.239537	-0.769909	1.223802
H	2.456938	0.653108	-1.500269
H	4.385408	1.226930	2.329297
H	2.631376	1.384065	2.295801
H	3.642233	2.613606	1.541369
H	5.030461	1.982476	-0.570067
H	4.821068	0.392535	-1.304085
H	5.674141	0.543917	0.223031
H	3.098221	-1.782241	-1.452858
H	-1.066345	2.972415	-1.787739
H	-0.825827	3.195400	-0.036202
H	5.701591	-3.866231	-0.681529
H	4.269877	-3.766853	-1.708880
H	4.258338	-4.761475	-0.252539
H	4.185768	-3.524921	2.093828
H	4.222406	-1.761382	2.108848
H	5.650679	-2.679707	1.641992
H	-4.682448	-1.293637	-1.824648
H	-3.206304	-2.204350	-1.652808
H	-3.640461	-0.792771	2.440731
H	-4.793631	0.477218	2.136153
H	-5.207198	-3.075363	-0.267720
H	-3.715148	-2.846871	0.618450
H	-5.695494	-1.933829	1.855889
H	-6.017264	-0.841436	0.526825

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	1.342562
O1	C14	1.415480
O2	C12	1.201438
O3	C23	1.199835
O4	C24	1.197072
N5	C24	1.397285
N5	C23	1.391502
N5	C14	1.426328
C6	C7	1.497149
C6	C9	1.508894
C6	C8	1.519842
C6	C10	1.509100
C7	C8	1.509415
C7	H25	1.086877
C7	C11	1.485015
C8	C12	1.477372
C8	H26	1.084732
C9	H28	1.086755
C9	H29	1.091826
C9	H27	1.092072
C10	H32	1.091717
C10	H31	1.089210
C10	H30	1.091354
C11	C13	1.333603
C11	H33	1.086210
C13	C16	1.498277
C13	C15	1.498567
C14	H34	1.087879
C14	H35	1.090945
C15	H37	1.089308
C15	H36	1.092838
C15	H38	1.092880
C16	H40	1.088280
C16	H41	1.092709
C16	H39	1.093026
C17	C18	1.332293
C17	C19	1.484729
C17	C23	1.488242
C18	C24	1.487643
C18	C20	1.483974
C19	H43	1.092279
C19	C21	1.530301
C19	H42	1.094955
C20	H44	1.094713
C20	C22	1.529821
C20	H45	1.092249
C21	H46	1.091041
C21	C22	1.529243
C21	H47	1.093799
C22	H49	1.093922
C22	H48	1.090985

Total SCF energy

	Value	Units
Total Energy	-1094.85274994	Eh
Nuclear Repulsion	2102.01377819	Eh
Electronic Energy	-3196.86652813	Eh
One Electron Energy	-5666.19512151	Eh
Two Electron Energy	2469.32859338	Eh
Potential Energy	-2184.95186745	Eh
Kinetic Energy	1090.09911751	Eh
Virial Ratio	2.00436073
Dispersion correction	-0.023428306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.05761	-22.15703	-0.09942
y	-19.08637	18.13800	-0.94837
z	6.47003	-6.48922	-0.01919
μ [Debye]			2.42427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85274994	Eh
Final Single Point Energy	-1094.87617825
Nuclear Repulsion	2102.01377819	Eh
Dispersion correction	-0.023428306	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License