Tetramethrin_1R_CONF89_gas

Title:	Tetramethrin_1R_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407099
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_CONF89_gas
O	0.278117	1.187525	-0.033059
O	1.580994	1.021550	-1.853238
O	-2.891059	2.761812	1.011178
O	-1.699135	-0.786617	-1.572853
N	-1.995818	1.196501	-0.433306
C	2.619380	-1.464253	-0.204062
C	3.639953	-0.364238	-0.237192
C	2.224611	-0.050382	0.184037
C	2.147883	-2.054821	-1.510777
C	2.655231	-2.472978	0.918190
C	4.731918	-0.262749	0.751110
C	1.365732	0.763179	-0.700927
C	6.037325	-0.168838	0.489310
C	-0.757212	1.819331	-0.764884
C	7.037916	-0.059809	1.601130
C	6.631492	-0.165050	-0.886655
C	-3.989837	0.648395	0.575235
C	-3.643889	-0.389528	-0.185920
C	-5.232154	0.735823	1.383383
C	-4.428842	-1.639888	-0.334865
C	-6.202159	-0.365273	0.948497
C	-5.493658	-1.707146	0.761611
C	-2.936100	1.694961	0.464944
C	-2.343805	-0.087069	-0.842193
H	3.875789	-0.016061	-1.236801
H	2.047194	0.099934	1.243720
H	2.765659	-2.918153	-1.765145
H	2.203488	-1.352557	-2.338794
H	1.113448	-2.395355	-1.434838
H	2.935042	-2.035527	1.875537
H	3.375217	-3.262721	0.696543
H	1.676225	-2.938874	1.042035
H	4.432458	-0.259719	1.795340
H	-0.574137	1.745495	-1.835643
H	-0.816014	2.867526	-0.474372
H	7.619886	0.861567	1.517180
H	7.754767	-0.884277	1.568171
H	6.564618	-0.067010	2.582326
H	7.328459	-0.998642	-1.003792
H	7.208510	0.747278	-1.056478
H	5.893646	-0.243425	-1.681588
H	-4.982325	0.636145	2.444661
H	-5.684930	1.724323	1.279135
H	-4.891000	-1.661103	-1.327178
H	-3.768063	-2.508954	-0.299205
H	-7.003954	-0.462162	1.681930
H	-6.676759	-0.073769	0.007066
H	-6.219598	-2.486315	0.524737
H	-5.020903	-1.999644	1.703662

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	1.344999
O1	C14	1.416564
O2	C12	1.200381
O3	C23	1.199405
O4	C24	1.199513
N5	C23	1.392640
N5	C14	1.425484
N5	C24	1.391343
C6	C9	1.509498
C6	C7	1.500900
C6	C10	1.509391
C6	C8	1.518386
C7	C11	1.476289
C7	C8	1.509680
C7	H25	1.084465
C8	C12	1.477402
C8	H26	1.084896
C9	H27	1.091647
C9	H28	1.087142
C9	H29	1.091689
C10	H31	1.091422
C10	H30	1.089115
C10	H32	1.091260
C11	H33	1.086325
C11	C13	1.334708
C13	C15	1.499738
C13	C16	1.498776
C14	H34	1.088803
C14	H35	1.089297
C15	H38	1.089407
C15	H36	1.093010
C15	H37	1.093028
C16	H41	1.087418
C16	H40	1.092763
C16	H39	1.092868
C17	C23	1.489237
C17	C19	1.484621
C17	C18	1.332787
C18	C24	1.487412
C18	C20	1.483825
C19	H42	1.094834
C19	H43	1.092248
C19	C21	1.530506
C20	H44	1.094863
C20	H45	1.092326
C20	C22	1.529907
C21	H47	1.093852
C21	C22	1.528896
C21	H46	1.090957
C22	H49	1.093852
C22	H48	1.090964

Total SCF energy

	Value	Units
Total Energy	-1094.85539029	Eh
Nuclear Repulsion	2056.81796542	Eh
Electronic Energy	-3151.67335571	Eh
One Electron Energy	-5575.54850738	Eh
Two Electron Energy	2423.87515167	Eh
Potential Energy	-2184.95449030	Eh
Kinetic Energy	1090.09910001	Eh
Virial Ratio	2.00436317
Dispersion correction	-0.022379953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.90479	-20.89697	-0.99218
y	-16.60389	15.68748	-0.91642
z	5.89097	-5.14150	0.74947
μ [Debye]			3.92619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85539029	Eh
Final Single Point Energy	-1094.87777024
Nuclear Repulsion	2056.81796542	Eh
Dispersion correction	-0.022379953	Eh

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