Tetramethrin_RR_CONF5_gas

Title:	Tetramethrin_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406919
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_CONF5_gas
O	-0.656411	1.765133	1.320964
O	-0.503001	1.739058	-0.911399
O	1.123341	-0.512381	2.393973
O	2.596520	2.405777	-0.777891
N	1.616227	1.229369	0.959552
C	-3.598307	1.199885	-0.790484
C	-2.864653	-0.088308	-0.923892
C	-2.462961	0.889130	0.168920
C	-3.429885	2.246676	-1.864461
C	-4.976171	1.196704	-0.171303
C	-3.447666	-1.402124	-0.552637
C	-1.130786	1.514010	0.089306
C	-2.747794	-2.415529	-0.039793
C	0.684627	2.200292	1.438505
C	-3.398282	-3.717599	0.314900
C	-1.276504	-2.332957	0.239932
C	2.598507	-0.799382	0.497456
C	3.018435	0.052851	-0.436389
C	2.994257	-2.226948	0.589661
C	3.944510	-0.282688	-1.545764
C	4.209310	-2.478010	-0.305835
C	4.061511	-1.803283	-1.670388
C	1.689038	-0.078893	1.427882
C	2.414744	1.387017	-0.177086
H	-2.160934	-0.111126	-1.753186
H	-2.769355	0.622515	1.173725
H	-4.175460	2.090620	-2.646845
H	-3.582464	3.249017	-1.459459
H	-2.447800	2.220375	-2.329841
H	-5.073520	0.464844	0.630983
H	-5.209712	2.177679	0.246113
H	-5.735317	0.969208	-0.922646
H	-4.510737	-1.540150	-0.728410
H	0.823185	2.369313	2.504038
H	0.862959	3.127860	0.892791
H	-4.471456	-3.705167	0.127254
H	-2.965761	-4.542390	-0.256858
H	-3.243535	-3.956303	1.370455
H	-0.801508	-1.476341	-0.234244
H	-1.082202	-2.263492	1.313088
H	-0.766799	-3.232618	-0.113217
H	3.204241	-2.498606	1.626517
H	2.149979	-2.854186	0.283959
H	3.594859	0.165064	-2.478608
H	4.922853	0.168128	-1.348886
H	5.105383	-2.093646	0.190270
H	4.361162	-3.551045	-0.431773
H	3.169391	-2.191339	-2.170469
H	4.909205	-2.057451	-2.308493

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	1.414766
O1	C12	1.343531
O2	C12	1.202569
O3	C23	1.200524
O4	C24	1.196612
N5	C23	1.391468
N5	C24	1.398009
N5	C14	1.428274
C6	C10	1.510597
C6	C8	1.518564
C6	C9	1.509160
C6	C7	1.488451
C7	H25	1.087874
C7	C11	1.484536
C7	C8	1.520191
C8	H26	1.083787
C8	C12	1.473602
C9	H28	1.091785
C9	H29	1.087088
C9	H27	1.091953
C10	H30	1.090302
C10	H31	1.091370
C10	H32	1.092050
C11	C13	1.334099
C11	H33	1.086309
C13	C16	1.499919
C13	C15	1.498108
C14	H34	1.087716
C14	H35	1.090866
C15	H38	1.093217
C15	H36	1.089527
C15	H37	1.092823
C16	H41	1.092659
C16	H40	1.092814
C16	H39	1.088235
C17	C23	1.487256
C17	C19	1.484272
C17	C18	1.332181
C18	C24	1.487172
C18	C20	1.483548
C19	H42	1.092228
C19	H43	1.095302
C19	C21	1.530130
C20	C22	1.530173
C20	H45	1.095058
C20	H44	1.092216
C21	H46	1.093985
C21	H47	1.091019
C21	C22	1.529414
C22	H48	1.093868
C22	H49	1.091038

Total SCF energy

	Value	Units
Total Energy	-1094.85156500	Eh
Nuclear Repulsion	2180.01352719	Eh
Electronic Energy	-3274.86509219	Eh
One Electron Energy	-5822.10104378	Eh
Two Electron Energy	2547.23595159	Eh
Potential Energy	-2184.95110600	Eh
Kinetic Energy	1090.09954099	Eh
Virial Ratio	2.00435926
Dispersion correction	-0.026014866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.07156	15.25789	0.18633
y	-17.33791	16.27117	-1.06675
z	-7.70194	7.67291	-0.02903
μ [Debye]			2.75350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.851565	Eh
Final Single Point Energy	-1094.87757987
Nuclear Repulsion	2180.01352719	Eh
Dispersion correction	-0.026014866	Eh

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