Tetramethrin_1R_CONF144_gas

Title:	Tetramethrin_1R_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408380
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_CONF144_gas
O	0.119772	0.877017	-0.016586
O	1.586476	2.203089	1.020550
O	-2.382386	0.063949	2.140161
O	-2.530991	1.647494	-2.124179
N	-2.158307	1.104577	0.090439
C	3.698570	0.454234	-0.504787
C	3.550864	-0.058738	0.892818
C	2.316873	0.139061	0.047057
C	4.146020	1.880536	-0.709122
C	4.190426	-0.482792	-1.581216
C	3.932267	-1.435260	1.303387
C	1.347685	1.191792	0.413800
C	5.180797	-1.859552	1.501777
C	-0.928927	1.779282	0.312400
C	5.466359	-3.260436	1.951085
C	6.386568	-0.991477	1.309914
C	-3.909944	-0.371535	0.314669
C	-3.952808	0.091619	-0.934232
C	-4.875327	-1.333505	0.902278
C	-4.960939	-0.294439	-1.952721
C	-6.104249	-1.440562	-0.002516
C	-5.716970	-1.537603	-1.478539
C	-2.749899	0.243066	1.013172
C	-2.824359	1.041349	-1.132292
H	3.673853	0.703047	1.659489
H	1.864914	-0.760900	-0.356075
H	3.794067	2.267600	-1.667267
H	5.237395	1.920106	-0.722921
H	3.798536	2.551459	0.071702
H	5.281110	-0.471839	-1.628240
H	3.813882	-0.172840	-2.557393
H	3.882721	-1.513310	-1.411129
H	3.117912	-2.132311	1.478966
H	-0.883156	2.663377	-0.323928
H	-0.866369	2.083528	1.356617
H	5.993424	-3.266181	2.908374
H	6.111903	-3.777984	1.237315
H	4.555967	-3.846882	2.068079
H	6.136066	0.012253	0.971903
H	7.070079	-1.432676	0.580185
H	6.948202	-0.900254	2.243079
H	-4.389720	-2.308177	1.015867
H	-5.153515	-1.023673	1.911985
H	-5.650230	0.540691	-2.114844
H	-4.478068	-0.469237	-2.916802
H	-6.702290	-2.305967	0.286579
H	-6.737694	-0.561517	0.147411
H	-6.607034	-1.684640	-2.091818
H	-5.087380	-2.419314	-1.628766

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	1.422000
O1	C12	1.338688
O2	C12	1.203282
O3	C23	1.198855
O4	C24	1.198881
N5	C14	1.419813
N5	C23	1.394137
N5	C24	1.393806
C6	C10	1.509516
C6	C8	1.520839
C6	C7	1.496081
C6	C9	1.508742
C7	H25	1.087762
C7	C8	1.509029
C7	C11	1.486219
C8	H26	1.084764
C8	C12	1.477183
C9	H28	1.092179
C9	H27	1.091664
C9	H29	1.086540
C10	H30	1.091752
C10	H31	1.091227
C10	H32	1.088843
C11	H33	1.086224
C11	C13	1.333495
C13	C15	1.498632
C13	C16	1.498082
C14	H35	1.089435
C14	H34	1.090244
C15	H36	1.092810
C15	H38	1.089229
C15	H37	1.092726
C16	H40	1.092862
C16	H41	1.092955
C16	H39	1.088337
C17	C19	1.484128
C17	C23	1.487059
C17	C18	1.332705
C18	C24	1.488157
C18	C20	1.484146
C19	H42	1.094853
C19	H43	1.092196
C19	C21	1.529824
C20	H45	1.092324
C20	C22	1.530323
C20	H44	1.094919
C21	H47	1.093824
C21	C22	1.529067
C21	H46	1.090942
C22	H49	1.093785
C22	H48	1.090846

Total SCF energy

	Value	Units
Total Energy	-1094.85569004	Eh
Nuclear Repulsion	2034.92344293	Eh
Electronic Energy	-3129.77913296	Eh
One Electron Energy	-5531.64195904	Eh
Two Electron Energy	2401.86282608	Eh
Potential Energy	-2184.95452940	Eh
Kinetic Energy	1090.09883936	Eh
Virial Ratio	2.00436369
Dispersion correction	-0.022552552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.58078	-24.33134	-0.75056
y	-15.26941	14.00564	-1.26377
z	-2.20396	1.69854	-0.50542
μ [Debye]			3.95077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85569004	Eh
Final Single Point Energy	-1094.87824259
Nuclear Repulsion	2034.92344293	Eh
Dispersion correction	-0.022552552	Eh

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