Tetramethrin_RR_CONF228_gas

Title:	Tetramethrin_RR_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408174
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_CONF228_gas
O	-0.535137	1.226619	0.760768
O	-1.746389	2.765797	1.826763
O	1.938348	1.987820	-1.378956
O	2.062307	-0.322620	2.537733
N	1.752100	1.097027	0.741658
C	-3.123176	1.018097	-0.965861
C	-2.859346	-0.210572	-0.140660
C	-2.882720	1.144956	0.526308
C	-2.079051	1.465728	-1.960565
C	-4.530065	1.304254	-1.434800
C	-3.918562	-1.190789	0.176817
C	-1.691818	1.803381	1.108628
C	-3.898365	-2.499319	-0.085489
C	0.653094	1.859687	1.217676
C	-5.047656	-3.380550	0.303750
C	-2.770719	-3.213501	-0.767853
C	3.312663	0.132375	-0.648655
C	3.345438	-0.545786	0.498430
C	4.180924	-0.135240	-1.822739
C	4.242368	-1.692767	0.787254
C	5.338325	-1.044976	-1.404683
C	4.863782	-2.196264	-0.517146
C	2.274692	1.193208	-0.545959
C	2.335118	0.031109	1.425785
H	-1.867454	-0.626706	-0.273170
H	-3.771124	1.382794	1.101719
H	-1.063865	1.198252	-1.678146
H	-2.279922	1.007843	-2.930969
H	-2.110382	2.548368	-2.097892
H	-5.287643	1.023679	-0.704803
H	-4.652990	2.368299	-1.643414
H	-4.744168	0.756397	-2.354220
H	-4.798796	-0.796440	0.676590
H	0.682856	1.888608	2.306660
H	0.718320	2.876034	0.828629
H	-5.474417	-3.880553	-0.569587
H	-4.724012	-4.170047	0.987072
H	-5.845625	-2.823191	0.793038
H	-1.959250	-2.556879	-1.072853
H	-2.351383	-3.982941	-0.114520
H	-3.129129	-3.728371	-1.662517
H	3.585780	-0.603170	-2.613697
H	4.548549	0.802193	-2.245774
H	5.019698	-1.375401	1.489982
H	3.691609	-2.486834	1.296229
H	5.840742	-1.435322	-2.290916
H	6.081644	-0.453700	-0.862006
H	5.695503	-2.866304	-0.294953
H	4.124395	-2.790695	-1.061723

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	1.338496
O1	C14	1.421771
O2	C12	1.202057
O3	C23	1.199341
O4	C24	1.198323
N5	C24	1.394317
N5	C14	1.419879
N5	C23	1.392950
C6	C7	1.503393
C6	C10	1.510340
C6	C8	1.516734
C6	C9	1.509969
C7	C8	1.510910
C7	H25	1.083779
C7	C11	1.477686
C8	C12	1.480158
C8	H26	1.084862
C9	H28	1.091646
C9	H29	1.091764
C9	H27	1.087155
C10	H30	1.088826
C10	H31	1.091248
C10	H32	1.091476
C11	C13	1.334715
C11	H33	1.086322
C13	C15	1.499648
C13	C16	1.499087
C14	H34	1.089774
C14	H35	1.090217
C15	H38	1.089406
C15	H37	1.093151
C15	H36	1.093090
C16	H40	1.093035
C16	H41	1.092690
C16	H39	1.087501
C17	C19	1.484577
C17	C23	1.487715
C17	C18	1.332959
C18	C20	1.484408
C18	C24	1.487798
C19	H43	1.092194
C19	C21	1.530349
C19	H42	1.094883
C20	H45	1.092215
C20	H44	1.094893
C20	C22	1.530073
C21	H47	1.093905
C21	H46	1.090964
C21	C22	1.529175
C22	H48	1.090909
C22	H49	1.093895

Total SCF energy

	Value	Units
Total Energy	-1094.85397929	Eh
Nuclear Repulsion	2093.01797534	Eh
Electronic Energy	-3187.87195463	Eh
One Electron Energy	-5647.51793446	Eh
Two Electron Energy	2459.64597984	Eh
Potential Energy	-2184.94342695	Eh
Kinetic Energy	1090.08944766	Eh
Virial Ratio	2.00437077
Dispersion correction	-0.022921559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.93085	14.96002	1.02917
y	-18.40339	16.95965	-1.44375
z	-14.30091	13.16879	-1.13211
μ [Debye]			5.34702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85397929	Eh
Final Single Point Energy	-1094.87690085
Nuclear Repulsion	2093.01797534	Eh
Dispersion correction	-0.022921559	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License