Tetramethrin_RS_CONF118_gas

Title:	Tetramethrin_RS_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403818
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_CONF118_gas
O	0.119067	0.441124	-0.946323
O	1.124055	2.159630	0.081969
O	-2.954945	-0.398539	-2.707578
O	-1.827758	0.328821	1.639088
N	-2.162478	0.270454	-0.642634
C	2.943435	-0.132248	1.213896
C	3.700772	0.420498	0.045633
C	2.234216	0.037329	-0.117700
C	3.231476	-1.561626	1.607511
C	2.600452	0.746453	2.391789
C	4.193923	1.809497	-0.018025
C	1.145189	1.018700	-0.291786
C	5.431848	2.181744	-0.355482
C	-1.108118	1.144308	-1.036176
C	5.809925	3.633516	-0.380494
C	6.549035	1.254004	-0.729753
C	-3.804848	-1.340788	-0.646453
C	-3.473607	-1.131631	0.627395
C	-4.853138	-2.282868	-1.111885
C	-4.076758	-1.826974	1.791478
C	-5.712569	-2.719035	0.077063
C	-4.862755	-3.046311	1.305392
C	-2.959238	-0.472579	-1.510523
C	-2.398338	-0.104866	0.677640
H	4.348150	-0.303187	-0.437556
H	2.062979	-0.883041	-0.663655
H	2.367994	-2.012925	2.099641
H	3.483092	-2.180960	0.745346
H	4.071926	-1.605639	2.302654
H	3.413248	0.709042	3.118893
H	2.439608	1.787414	2.130655
H	1.694665	0.387548	2.883412
H	3.488844	2.590772	0.234100
H	-1.277785	1.440173	-2.070718
H	-1.097665	2.027767	-0.399945
H	6.634932	3.838101	0.306853
H	6.152503	3.933401	-1.374357
H	4.976776	4.278797	-0.105810
H	7.399985	1.392326	-0.057849
H	6.280653	0.200380	-0.698008
H	6.912472	1.473601	-1.736974
H	-5.462713	-1.817480	-1.889713
H	-4.378590	-3.147675	-1.586850
H	-3.300782	-2.114300	2.504506
H	-4.730435	-1.133326	2.330201
H	-6.413555	-1.917572	0.327694
H	-6.317637	-3.582931	-0.201840
H	-4.162618	-3.849107	1.056466
H	-5.494421	-3.424668	2.110387

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	1.347197
O1	C14	1.417224
O2	C12	1.200775
O3	C23	1.199350
O4	C24	1.199178
N5	C24	1.392702
N5	C23	1.392895
N5	C14	1.424841
C6	C10	1.509034
C6	C9	1.510305
C6	C7	1.497974
C6	C8	1.518188
C7	H25	1.084569
C7	C8	1.524560
C7	C11	1.475320
C8	C12	1.476271
C8	H26	1.083730
C9	H29	1.091566
C9	H27	1.091542
C9	H28	1.090969
C10	H31	1.085201
C10	H32	1.091309
C10	H30	1.091200
C11	H33	1.082171
C11	C13	1.336003
C13	C15	1.500403
C13	C16	1.499629
C14	H34	1.089312
C14	H35	1.088760
C15	H38	1.089025
C15	H37	1.093185
C15	H36	1.093132
C16	H41	1.093071
C16	H39	1.093025
C16	H40	1.087732
C17	C19	1.484269
C17	C23	1.488442
C17	C18	1.332725
C18	C24	1.487607
C18	C20	1.484043
C19	H43	1.094842
C19	C21	1.530510
C19	H42	1.092330
C20	H45	1.094835
C20	H44	1.092293
C20	C22	1.529985
C21	H46	1.093865
C21	H47	1.090968
C21	C22	1.529080
C22	H48	1.093909
C22	H49	1.090950

Total SCF energy

	Value	Units
Total Energy	-1094.85275068	Eh
Nuclear Repulsion	2061.45038294	Eh
Electronic Energy	-3156.30313362	Eh
One Electron Energy	-5584.90011648	Eh
Two Electron Energy	2428.59698286	Eh
Potential Energy	-2184.94132313	Eh
Kinetic Energy	1090.08857245	Eh
Virial Ratio	2.00437045
Dispersion correction	-0.022269519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.20311	-22.86966	-0.66655
y	-4.47264	3.08801	-1.38463
z	9.25446	-8.88318	0.37128
μ [Debye]			4.01841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85275068	Eh
Final Single Point Energy	-1094.8750202
Nuclear Repulsion	2061.45038294	Eh
Dispersion correction	-0.022269519	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License