Tetramethrin_1R_CONF55_gas

Title:	Tetramethrin_1R_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408359
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_CONF55_gas
O	0.403414	1.601937	0.026127
O	1.752058	1.853212	1.801617
O	-2.961432	2.291395	-1.120992
O	-1.121075	-0.626975	1.842516
N	-1.804623	1.120205	0.500817
C	4.021231	1.253414	-0.272935
C	3.671828	-0.003615	0.448251
C	2.568474	0.814454	-0.194518
C	4.511408	2.441278	0.517958
C	4.642897	1.153351	-1.646255
C	4.021026	-1.344484	-0.087665
C	1.577208	1.478241	0.673878
C	3.216344	-2.408018	-0.116373
C	-0.733408	2.023836	0.759658
C	3.686137	-3.720022	-0.669049
C	1.806366	-2.401894	0.389702
C	-3.576870	0.037782	-0.491175
C	-3.044676	-0.816183	0.382661
C	-4.755859	-0.241673	-1.348148
C	-3.555370	-2.182489	0.659941
C	-5.050053	-1.743277	-1.338487
C	-4.959364	-2.331418	0.069976
C	-2.792754	1.302484	-0.464349
C	-1.873040	-0.166132	1.029261
H	3.696457	0.083129	1.532228
H	2.158691	0.418149	-1.116301
H	4.268381	3.376207	0.009600
H	5.597806	2.392389	0.613237
H	4.091120	2.485161	1.518963
H	5.727615	1.054893	-1.570935
H	4.433391	2.052116	-2.228368
H	4.271626	0.297246	-2.209307
H	5.035291	-1.459712	-0.460639
H	-1.032266	3.014124	0.418405
H	-0.518697	2.052872	1.826610
H	3.643962	-4.502564	0.092588
H	4.708843	-3.668173	-1.040340
H	3.045866	-4.051940	-1.490352
H	1.100578	-2.576277	-0.427101
H	1.523911	-1.476784	0.884130
H	1.653947	-3.212825	1.105641
H	-5.615886	0.324696	-0.976122
H	-4.581101	0.120304	-2.363845
H	-2.871315	-2.919790	0.227410
H	-3.556409	-2.376328	1.734806
H	-6.038957	-1.928873	-1.760042
H	-4.334592	-2.253871	-1.989778
H	-5.245073	-3.384286	0.057219
H	-5.677658	-1.823369	0.720113

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	1.417191
O1	C12	1.346356
O2	C12	1.201237
O3	C23	1.198990
O4	C24	1.199671
N5	C24	1.392335
N5	C14	1.425149
N5	C23	1.393260
C6	C8	1.519651
C6	C10	1.510791
C6	C9	1.508909
C6	C7	1.490743
C7	C11	1.485623
C7	H25	1.087721
C7	C8	1.516502
C8	H26	1.083819
C8	C12	1.475579
C9	H27	1.091596
C9	H29	1.086544
C9	H28	1.091663
C10	H31	1.091113
C10	H30	1.091778
C10	H32	1.089856
C11	C13	1.333957
C11	H33	1.086794
C13	C15	1.499170
C13	C16	1.498061
C14	H34	1.089238
C14	H35	1.088729
C15	H38	1.093003
C15	H37	1.089253
C15	H36	1.092814
C16	H40	1.086310
C16	H41	1.092433
C16	H39	1.093487
C17	C19	1.484087
C17	C23	1.488297
C17	C18	1.332695
C18	C20	1.484751
C18	C24	1.487746
C19	H42	1.094908
C19	H43	1.092341
C19	C21	1.530182
C20	H44	1.094818
C20	H45	1.092204
C20	C22	1.530176
C21	C22	1.529020
C21	H46	1.090910
C21	H47	1.093970
C22	H48	1.091019
C22	H49	1.093955

Total SCF energy

	Value	Units
Total Energy	-1094.85427290	Eh
Nuclear Repulsion	2108.05995323	Eh
Electronic Energy	-3202.91422613	Eh
One Electron Energy	-5678.01042000	Eh
Two Electron Energy	2475.09619387	Eh
Potential Energy	-2184.94880060	Eh
Kinetic Energy	1090.09452770	Eh
Virial Ratio	2.00436636
Dispersion correction	-0.023868831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48143	-15.42475	-0.94333
y	-16.56977	15.36474	-1.20504
z	-7.87778	7.09052	-0.78726
μ [Debye]			4.37437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8542729	Eh
Final Single Point Energy	-1094.87814173
Nuclear Repulsion	2108.05995323	Eh
Dispersion correction	-0.023868831	Eh

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