Tetramethrin_RS_CONF199_gas

Title:	Tetramethrin_RS_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403796
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_CONF199_gas
O	0.694158	-1.440768	-0.610982
O	1.971732	-1.176904	1.215045
O	-2.434027	-3.088795	-1.655031
O	-1.278206	0.221856	1.240866
N	-1.546545	-1.650978	-0.079298
C	3.876037	0.453222	-0.586860
C	2.826007	1.443400	-0.194747
C	2.415864	0.094232	-0.769684
C	4.626209	0.718536	-1.871589
C	4.723531	-0.218684	0.464980
C	2.525520	1.816579	1.212290
C	1.714938	-0.888200	0.079933
C	3.304478	2.592936	1.965771
C	-0.249689	-2.222230	0.095323
C	2.909958	2.967016	3.361915
C	4.613915	3.157160	1.503853
C	-3.614223	-1.103172	-0.928744
C	-3.280326	-0.137659	-0.073048
C	-4.881389	-1.157834	-1.700415
C	-4.125178	1.034243	0.266377
C	-5.573068	0.206040	-1.642796
C	-5.552294	0.797140	-0.232742
C	-2.506975	-2.097460	-0.983868
C	-1.930683	-0.434649	0.477412
H	2.672905	2.252539	-0.906042
H	2.050816	0.118070	-1.789678
H	5.002405	-0.209792	-2.304812
H	3.999415	1.204457	-2.620899
H	5.484132	1.369023	-1.687678
H	4.226218	-0.307675	1.425049
H	5.017584	-1.218342	0.140452
H	5.637728	0.359698	0.612731
H	1.586856	1.466650	1.628976
H	0.000068	-2.270625	1.153956
H	-0.264463	-3.226395	-0.325426
H	1.956433	2.525652	3.648395
H	3.662793	2.637877	4.082793
H	2.827944	4.051732	3.470887
H	5.432102	2.814121	2.142436
H	4.855797	2.887544	0.477532
H	4.607933	4.248470	1.570220
H	-4.685356	-1.457576	-2.732210
H	-5.526542	-1.937993	-1.283545
H	-4.108627	1.214777	1.343576
H	-3.696992	1.932853	-0.189641
H	-5.069691	0.892628	-2.329437
H	-6.601142	0.113764	-1.995810
H	-6.063259	0.114283	0.452302
H	-6.111624	1.733576	-0.209847

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	1.350810
O1	C14	1.414354
O2	C12	1.199071
O3	C23	1.199386
O4	C24	1.199828
N5	C24	1.391741
N5	C14	1.427815
N5	C23	1.392846
C6	C7	1.495583
C6	C10	1.508665
C6	C9	1.511184
C6	C8	1.514729
C7	H25	1.088157
C7	C11	1.486374
C7	C8	1.522834
C8	C12	1.475913
C8	H26	1.083613
C9	H29	1.092240
C9	H27	1.091329
C9	H28	1.091080
C10	H32	1.091839
C10	H31	1.091376
C10	H30	1.084883
C11	C13	1.333131
C11	H33	1.084974
C13	C15	1.498266
C13	C16	1.498780
C14	H35	1.088850
C14	H34	1.088772
C15	H37	1.093050
C15	H38	1.093257
C15	H36	1.089074
C16	H41	1.093343
C16	H40	1.088363
C16	H39	1.093112
C17	C18	1.332636
C17	C23	1.489176
C17	C19	1.484646
C18	C20	1.484028
C18	C24	1.487530
C19	H42	1.092188
C19	H43	1.094829
C19	C21	1.530324
C20	H45	1.094895
C20	H44	1.092348
C20	C22	1.530359
C21	H46	1.093740
C21	C22	1.529079
C21	H47	1.090903
C22	H49	1.091003
C22	H48	1.093921

Total SCF energy

	Value	Units
Total Energy	-1094.85062366	Eh
Nuclear Repulsion	2096.79937839	Eh
Electronic Energy	-3191.65000205	Eh
One Electron Energy	-5655.80633324	Eh
Two Electron Energy	2464.15633119	Eh
Potential Energy	-2184.94258964	Eh
Kinetic Energy	1090.09196598	Eh
Virial Ratio	2.00436537
Dispersion correction	-0.023935172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.78832	-16.82376	-1.03544
y	20.26143	-19.35753	0.90390
z	2.75863	-3.32398	-0.56535
μ [Debye]			3.77762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85062366	Eh
Final Single Point Energy	-1094.87455883
Nuclear Repulsion	2096.79937839	Eh
Dispersion correction	-0.023935172	Eh

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