Tetramethrin_RR_CONF169_gas

Title:	Tetramethrin_RR_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404040
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_CONF169_gas
O	-0.223698	0.726090	0.011360
O	-1.751052	2.053327	-0.929094
O	2.272741	-0.289343	-2.138180
O	2.451985	1.763999	1.919393
N	2.047976	0.958924	-0.207761
C	-3.730755	0.494760	0.934066
C	-3.778592	-0.098021	-0.440999
C	-2.439709	0.084047	0.250961
C	-4.090872	1.951620	1.096036
C	-4.140566	-0.341539	2.123588
C	-4.279941	-1.457571	-0.709885
C	-1.481396	1.068564	-0.291637
C	-5.065143	-1.839524	-1.719931
C	0.801364	1.582936	-0.477026
C	-5.496527	-3.269958	-1.854063
C	-5.587636	-0.931826	-2.791693
C	3.857487	-0.458829	-0.318536
C	3.908233	0.138762	0.871594
C	4.851339	-1.436213	-0.827660
C	4.956460	-0.090611	1.897456
C	6.105309	-1.391786	0.048136
C	5.759535	-1.342548	1.536933
C	2.655530	0.026415	-1.047118
C	2.746148	1.060519	0.994352
H	-3.954447	0.632624	-1.222641
H	-1.977309	-0.813769	0.645761
H	-3.570420	2.389122	1.950303
H	-3.854460	2.548492	0.219344
H	-5.162556	2.041002	1.283241
H	-3.811449	-1.377310	2.053966
H	-3.718136	0.072612	3.040509
H	-5.226707	-0.347749	2.229876
H	-3.971340	-2.225206	-0.006490
H	0.764545	2.548675	0.027430
H	0.700110	1.734377	-1.551504
H	-6.585818	-3.356066	-1.827135
H	-5.174811	-3.689737	-2.810560
H	-5.092193	-3.897908	-1.061017
H	-5.263568	-1.275387	-3.777051
H	-6.680343	-0.941998	-2.803775
H	-5.271322	0.102859	-2.684373
H	4.408847	-2.437636	-0.824451
H	5.091380	-1.223772	-1.871870
H	5.608384	0.787312	1.951513
H	4.504103	-0.183294	2.887292
H	6.734847	-2.257364	-0.162983
H	6.694640	-0.508357	-0.214405
H	6.671360	-1.380694	2.134652
H	5.178129	-2.230510	1.801639

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	1.422483
O1	C12	1.338245
O2	C12	1.203671
O3	C23	1.198602
O4	C24	1.198798
N5	C14	1.419837
N5	C23	1.393992
N5	C24	1.393858
C6	C9	1.509424
C6	C10	1.510730
C6	C8	1.517273
C6	C7	1.498159
C7	C8	1.518079
C7	H25	1.084311
C7	C11	1.473780
C8	H26	1.084322
C8	C12	1.477176
C9	H27	1.091811
C9	H29	1.091578
C9	H28	1.086617
C10	H32	1.091347
C10	H31	1.091198
C10	H30	1.089030
C11	C13	1.335149
C11	H33	1.085939
C13	C15	1.500075
C13	C16	1.498529
C14	H35	1.089812
C14	H34	1.090176
C15	H37	1.092979
C15	H36	1.093021
C15	H38	1.089371
C16	H40	1.092821
C16	H39	1.092696
C16	H41	1.087265
C17	C19	1.483991
C17	C23	1.486941
C17	C18	1.332704
C18	C20	1.484515
C18	C24	1.488337
C19	H43	1.092303
C19	H42	1.094832
C19	C21	1.530174
C20	H44	1.094841
C20	C22	1.530442
C20	H45	1.092242
C21	H46	1.090924
C21	C22	1.529216
C21	H47	1.093931
C22	H48	1.090939
C22	H49	1.093882

Total SCF energy

	Value	Units
Total Energy	-1094.85722972	Eh
Nuclear Repulsion	2028.37264662	Eh
Electronic Energy	-3123.22987634	Eh
One Electron Energy	-5518.51867910	Eh
Two Electron Energy	2395.28880276	Eh
Potential Energy	-2184.94929980	Eh
Kinetic Energy	1090.09207008	Eh
Virial Ratio	2.00437134
Dispersion correction	-0.021378425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21008	22.10859	0.89850
y	-13.63768	12.52255	-1.11513
z	1.58361	-1.08046	0.50315
μ [Debye]			3.85817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85722972	Eh
Final Single Point Energy	-1094.87860814
Nuclear Repulsion	2028.37264662	Eh
Dispersion correction	-0.021378425	Eh

Report data

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