Tetramethrin_1R_CONF6_gas

Title:	Tetramethrin_1R_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404214
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_CONF6_gas
O	0.582488	2.028333	-1.047196
O	0.098223	-0.108727	-1.506238
O	-2.846153	0.696230	-2.382532
O	-1.133806	2.454145	1.453056
N	-1.751141	1.815704	-0.678082
C	2.352054	-0.371671	0.732113
C	2.773868	-0.933215	-0.595051
C	2.209496	0.456402	-0.535302
C	1.127098	-0.927685	1.417031
C	3.419733	0.081352	1.696335
C	4.201101	-1.137903	-0.953106
C	0.866267	0.718993	-1.094590
C	4.915602	-2.218687	-0.637886
C	-0.715556	2.452363	-1.426173
C	6.343475	-2.365035	-1.067585
C	4.361408	-3.365828	0.151367
C	-3.303840	0.232376	-0.056263
C	-2.819029	0.761833	1.065958
C	-4.333406	-0.833868	-0.122561
C	-3.238509	0.383923	2.438356
C	-4.489850	-1.476403	1.257089
C	-4.532322	-0.430067	2.371045
C	-2.643102	0.882923	-1.217867
C	-1.798859	1.783913	0.711797
H	2.084794	-1.662727	-1.013011
H	2.903066	1.287308	-0.615169
H	0.386006	-1.310889	0.718294
H	0.649175	-0.162744	2.033604
H	1.413138	-1.749018	2.077392
H	4.284301	0.508278	1.190092
H	3.777461	-0.761473	2.291419
H	3.024686	0.832364	2.382327
H	4.680778	-0.353299	-1.531210
H	-0.908589	2.261946	-2.483140
H	-0.712973	3.524472	-1.243139
H	6.477768	-3.254823	-1.687822
H	7.003405	-2.485229	-0.204750
H	6.689825	-1.504542	-1.638518
H	3.339722	-3.195643	0.485605
H	4.974588	-3.559537	1.034996
H	4.372302	-4.285374	-0.439335
H	-5.281615	-0.403511	-0.460895
H	-4.059294	-1.575922	-0.875501
H	-2.439203	-0.195818	2.912058
H	-3.364187	1.274684	3.057983
H	-5.393720	-2.086934	1.280386
H	-3.651147	-2.156252	1.432807
H	-4.716104	-0.911981	3.332517
H	-5.373767	0.247253	2.197915

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	1.340577
O1	C14	1.417160
O2	C12	1.201859
O3	C23	1.196883
O4	C24	1.200405
N5	C24	1.391061
N5	C23	1.398943
N5	C14	1.427379
C6	C7	1.501540
C6	C8	1.520647
C6	C9	1.509563
C6	C10	1.508275
C7	C8	1.501040
C7	H25	1.087061
C7	C11	1.485629
C8	C12	1.478520
C8	H26	1.085275
C9	H28	1.092569
C9	H29	1.092009
C9	H27	1.088254
C10	H30	1.089048
C10	H32	1.091177
C10	H31	1.091993
C11	C13	1.333405
C11	H33	1.086231
C13	C15	1.498292
C13	C16	1.498661
C14	H34	1.091192
C14	H35	1.087624
C15	H38	1.089207
C15	H36	1.092910
C15	H37	1.092904
C16	H41	1.092983
C16	H40	1.092846
C16	H39	1.088357
C17	C19	1.483670
C17	C18	1.332196
C17	C23	1.486307
C18	C24	1.486884
C18	C20	1.484000
C19	C21	1.529954
C19	H42	1.094887
C19	H43	1.092108
C20	H45	1.092331
C20	C22	1.530053
C20	H44	1.095164
C21	C22	1.528895
C21	H47	1.093844
C21	H46	1.090996
C22	H49	1.093968
C22	H48	1.091075

Total SCF energy

	Value	Units
Total Energy	-1094.85097525	Eh
Nuclear Repulsion	2148.48594449	Eh
Electronic Energy	-3243.33691973	Eh
One Electron Energy	-5759.04015850	Eh
Two Electron Energy	2515.70323877	Eh
Potential Energy	-2184.95538753	Eh
Kinetic Energy	1090.10441228	Eh
Virial Ratio	2.00435423
Dispersion correction	-0.025697302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89760	-18.96725	-0.06965
y	-20.88925	20.33329	-0.55596
z	13.38549	-12.42822	0.95727
μ [Debye]			2.81934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85097525	Eh
Final Single Point Energy	-1094.87667255
Nuclear Repulsion	2148.48594449	Eh
Dispersion correction	-0.025697302	Eh

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