Tetramethrin_RS_CONF109_gas

Title:	Tetramethrin_RS_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464399
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF109_gas
O	1.170739	-0.693905	-0.767263
O	2.664511	-1.587736	-2.152607
O	-1.096848	-2.720142	0.674859
O	-1.667982	0.968757	-1.926689
N	-1.091495	-0.999342	-0.865135
C	3.469921	-0.253807	1.191970
C	3.387258	1.006383	0.395596
C	3.470879	-0.333511	-0.323903
C	4.789313	-0.589229	1.848583
C	2.280642	-0.706297	2.005531
C	2.188667	1.883069	0.436877
C	2.419006	-0.932936	-1.172562
C	1.608456	2.493442	-0.596020
C	0.130825	-1.289523	-1.528500
C	0.446596	3.418415	-0.395473
C	2.038522	2.321681	-2.019623
C	-2.757967	-0.960997	0.722016
C	-2.912554	0.130240	-0.027538
C	-3.643056	-1.359666	1.844569
C	-3.975808	1.149205	0.157529
C	-4.931000	-0.534835	1.795418
C	-4.651153	0.942115	1.515141
C	-1.568328	-1.709264	0.236268
C	-1.849164	0.149767	-1.067727
H	4.322495	1.558710	0.323185
H	4.440950	-0.546998	-0.757893
H	5.639581	-0.258547	1.250805
H	4.865701	-0.107481	2.825325
H	4.889441	-1.665431	1.999885
H	2.231396	-1.795019	2.055529
H	2.382796	-0.335901	3.027776
H	1.330806	-0.348595	1.620377
H	1.794352	2.080496	1.430263
H	0.264416	-2.369482	-1.590216
H	0.100154	-0.873762	-2.535658
H	-0.416482	3.094143	-0.979451
H	0.148419	3.480263	0.650963
H	0.691058	4.428609	-0.733704
H	1.231822	1.876186	-2.607359
H	2.253287	3.291052	-2.475850
H	2.926073	1.702799	-2.131292
H	-3.857244	-2.429589	1.795264
H	-3.118227	-1.208063	2.793294
H	-3.554511	2.153930	0.076444
H	-4.703942	1.067623	-0.655914
H	-5.582827	-0.933774	1.012866
H	-5.474717	-0.642067	2.735130
H	-4.005301	1.342174	2.302213
H	-5.579244	1.513968	1.556728

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	1.334007
O1	C14	1.419741
O2	C12	1.203962
O3	C23	1.198553
O4	C24	1.200578
N5	C23	1.394434
N5	C14	1.420677
N5	C24	1.391243
C6	C7	1.493025
C6	C8	1.517967
C6	C9	1.511438
C6	C10	1.510302
C7	H25	1.088566
C7	C11	1.485565
C7	C8	1.523150
C8	H26	1.083957
C8	C12	1.478502
C9	H29	1.091388
C9	H27	1.090708
C9	H28	1.091761
C10	H32	1.085579
C10	H31	1.092068
C10	H30	1.090981
C11	C13	1.332695
C11	H33	1.086866
C13	C15	1.498570
C13	C16	1.497032
C14	H35	1.090030
C14	H34	1.089939
C15	H38	1.093002
C15	H36	1.091369
C15	H37	1.089845
C16	H40	1.092679
C16	H41	1.087765
C16	H39	1.093007
C17	C19	1.484064
C17	C23	1.486975
C17	C18	1.332864
C18	C24	1.487674
C18	C20	1.484267
C19	C21	1.530216
C19	H42	1.092265
C19	H43	1.094764
C20	H44	1.092492
C20	C22	1.530388
C20	H45	1.094771
C21	C22	1.529134
C21	H47	1.090956
C21	H46	1.093809
C22	H48	1.093917
C22	H49	1.090916

Total SCF energy

	Value	Units
Total Energy	-1094.84933040	Eh
Nuclear Repulsion	2199.41334752	Eh
Electronic Energy	-3294.26267792	Eh
One Electron Energy	-5860.53516384	Eh
Two Electron Energy	2566.27248592	Eh
Potential Energy	-2184.94872217	Eh
Kinetic Energy	1090.09939177	Eh
Virial Ratio	2.00435734
Dispersion correction	-0.027271954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.72050	-4.05955	-1.33906
y	13.59340	-12.81397	0.77943
z	12.50923	-11.25073	1.25850
μ [Debye]			5.07367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8493304	Eh
Final Single Point Energy	-1094.87660236
Nuclear Repulsion	2199.41334752	Eh
Dispersion correction	-0.027271954	Eh

Report data

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