Tetramethrin_RR_CONF108_gas

Title:	Tetramethrin_RR_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415016
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_CONF108_gas
O	-0.006001	-0.821922	-0.056737
O	-1.373515	-1.607990	-1.644398
O	2.059969	0.972470	-1.941787
O	3.024704	-1.849819	1.493827
N	2.269788	-0.693816	-0.358356
C	-3.023990	0.918696	-0.693183
C	-3.680129	-0.362880	-0.269566
C	-2.219735	-0.137493	0.042662
C	-2.803049	1.157609	-2.166763
C	-3.304307	2.189130	0.073163
C	-4.664984	-0.426434	0.825797
C	-1.197132	-0.940248	-0.660591
C	-5.864351	-1.011234	0.788730
C	1.108583	-1.446428	-0.679581
C	-6.765382	-0.986863	1.987518
C	-6.432036	-1.723970	-0.400760
C	3.811380	1.011887	-0.272383
C	4.096670	0.182461	0.731118
C	4.561320	2.249827	-0.598718
C	5.232562	0.344460	1.672694
C	5.483382	2.609458	0.567534
C	6.210274	1.381084	1.115854
C	2.621812	0.493251	-0.997278
C	3.104003	-0.926700	0.732990
H	-3.837605	-1.060799	-1.084397
H	-1.966275	0.111819	1.067513
H	-3.666788	1.677071	-2.585722
H	-1.926059	1.786285	-2.333258
H	-2.665937	0.237807	-2.730226
H	-4.227060	2.651641	-0.280759
H	-3.409828	2.027316	1.144837
H	-2.494498	2.905903	-0.071986
H	-4.376733	0.056298	1.755239
H	0.979996	-1.478439	-1.760523
H	1.228592	-2.460774	-0.298966
H	-7.713132	-0.494035	1.755919
H	-7.013621	-1.999523	2.315152
H	-6.314295	-0.464316	2.830237
H	-6.673732	-2.759941	-0.150314
H	-7.367372	-1.256027	-0.717683
H	-5.766963	-1.739262	-1.260974
H	5.137707	2.093542	-1.516428
H	3.868520	3.064337	-0.821866
H	4.851816	0.655033	2.651022
H	5.726956	-0.615095	1.839666
H	6.205429	3.362794	0.249306
H	4.891100	3.064789	1.366489
H	6.917470	1.676944	1.891930
H	6.800446	0.924038	0.316140

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	1.421351
O1	C12	1.340684
O2	C12	1.202026
O3	C23	1.198923
O4	C24	1.198879
N5	C23	1.393295
N5	C14	1.420566
N5	C24	1.393264
C6	C8	1.517837
C6	C9	1.509083
C6	C10	1.509923
C6	C7	1.500802
C7	C8	1.510310
C7	H25	1.084361
C7	C11	1.474381
C8	H26	1.084766
C8	C12	1.478072
C9	H28	1.091818
C9	H29	1.087348
C9	H27	1.091518
C10	H30	1.091169
C10	H32	1.091156
C10	H31	1.088946
C11	C13	1.334858
C11	H33	1.086269
C13	C15	1.499848
C13	C16	1.498381
C14	H35	1.090031
C14	H34	1.089034
C15	H38	1.089362
C15	H36	1.093045
C15	H37	1.092908
C16	H41	1.087439
C16	H40	1.092824
C16	H39	1.092875
C17	C19	1.483712
C17	C23	1.486448
C17	C18	1.332799
C18	C20	1.484271
C18	C24	1.488499
C19	H43	1.092334
C19	H42	1.094915
C19	C21	1.529600
C20	H44	1.094783
C20	H45	1.092269
C20	C22	1.529896
C21	H46	1.090934
C21	C22	1.529029
C21	H47	1.093825
C22	H48	1.090850
C22	H49	1.093955

Total SCF energy

	Value	Units
Total Energy	-1094.85633480	Eh
Nuclear Repulsion	2038.22883599	Eh
Electronic Energy	-3133.08517080	Eh
One Electron Energy	-5538.26259531	Eh
Two Electron Energy	2405.17742451	Eh
Potential Energy	-2184.96310922	Eh
Kinetic Energy	1090.10677442	Eh
Virial Ratio	2.00435697
Dispersion correction	-0.021769208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.99026	23.82367	0.83340
y	10.86328	-9.73905	1.12423
z	4.32311	-3.67356	0.64955
μ [Debye]			3.92161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8563348	Eh
Final Single Point Energy	-1094.87810401
Nuclear Repulsion	2038.22883599	Eh
Dispersion correction	-0.021769208	Eh

Report data

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