Tetramethrin_RS_CONF115_gas

Title:	Tetramethrin_RS_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443926
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_CONF115_gas
O	0.149823	0.260668	-0.909246
O	1.178001	2.152475	-0.299568
O	-2.717239	-0.925735	-2.706082
O	-2.018262	0.686757	1.489014
N	-2.145924	0.179389	-0.759281
C	2.854626	0.126558	1.432647
C	3.693103	0.412090	0.223241
C	2.231917	0.018998	0.051911
C	3.077501	-1.189176	2.139740
C	2.464691	1.240313	2.371899
C	4.210419	1.755433	-0.102975
C	1.177033	0.953972	-0.387252
C	5.480624	2.058517	-0.383484
C	-1.045757	0.957991	-1.217784
C	5.870040	3.472330	-0.700514
C	6.620900	1.086158	-0.410827
C	-3.763465	-1.448276	-0.587420
C	-3.561905	-0.973654	0.641660
C	-4.756488	-2.491954	-0.945467
C	-4.280032	-1.421971	1.860775
C	-5.741268	-2.675012	0.211506
C	-5.029471	-2.722695	1.564131
C	-2.842884	-0.751260	-1.526438
C	-2.498593	0.064537	0.583436
H	4.355260	-0.401318	-0.054031
H	2.068116	-0.994754	-0.294715
H	3.870755	-1.096160	2.883797
H	2.171884	-1.510313	2.657817
H	3.363350	-1.983478	1.448727
H	1.524785	1.004697	2.874133
H	3.233630	1.352310	3.138099
H	2.344206	2.202838	1.884727
H	3.493415	2.565363	-0.114211
H	-1.130291	1.075045	-2.297709
H	-1.059063	1.937022	-0.742078
H	5.013820	4.145067	-0.685810
H	6.606074	3.849158	0.014436
H	6.332994	3.540574	-1.688403
H	7.382230	1.371326	0.319800
H	6.332005	0.060382	-0.192795
H	7.112284	1.093377	-1.386932
H	-5.275783	-2.223206	-1.867946
H	-4.234377	-3.429413	-1.163124
H	-3.578976	-1.549066	2.688608
H	-4.973785	-0.637349	2.179714
H	-6.454812	-1.845867	0.208607
H	-6.323541	-3.585222	0.061237
H	-4.319428	-3.554657	1.568294
H	-5.747842	-2.925050	2.359804

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	1.418050
O1	C12	1.344734
O2	C12	1.201707
O3	C23	1.199078
O4	C24	1.199144
N5	C24	1.393002
N5	C23	1.392979
N5	C14	1.423662
C6	C9	1.510235
C6	C8	1.518475
C6	C7	1.499078
C6	C10	1.508209
C7	H25	1.084880
C7	C8	1.522807
C7	C11	1.476009
C8	H26	1.083824
C8	C12	1.476422
C9	H27	1.091570
C9	H29	1.090928
C9	H28	1.091639
C10	H31	1.091271
C10	H32	1.085499
C10	H30	1.091411
C11	C13	1.335652
C11	H33	1.081761
C13	C15	1.500340
C13	C16	1.498819
C14	H34	1.089535
C14	H35	1.088566
C15	H38	1.093119
C15	H36	1.088992
C15	H37	1.093114
C16	H41	1.092836
C16	H40	1.087757
C16	H39	1.093051
C17	C18	1.332865
C17	C19	1.484438
C17	C23	1.488306
C18	C24	1.487233
C18	C20	1.484229
C19	C21	1.530323
C19	H43	1.094899
C19	H42	1.092181
C20	H44	1.092218
C20	C22	1.530209
C20	H45	1.094827
C21	C22	1.529223
C21	H47	1.090919
C21	H46	1.093908
C22	H48	1.093773
C22	H49	1.090917

Total SCF energy

	Value	Units
Total Energy	-1094.85271941	Eh
Nuclear Repulsion	2060.34135966	Eh
Electronic Energy	-3155.19407907	Eh
One Electron Energy	-5582.65194240	Eh
Two Electron Energy	2427.45786333	Eh
Potential Energy	-2184.95043316	Eh
Kinetic Energy	1090.09771374	Eh
Virial Ratio	2.00436200
Dispersion correction	-0.022234194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.55198	-22.28556	-0.73358
y	-2.64553	1.34439	-1.30114
z	11.32130	-10.71703	0.60426
μ [Debye]			4.09556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85271941	Eh
Final Single Point Energy	-1094.87495361
Nuclear Repulsion	2060.34135966	Eh
Dispersion correction	-0.022234194	Eh

Report data

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