Tetramethrin_1R_CONF125_gas

Title:	Tetramethrin_1R_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463982
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_1R_CONF125_gas
O	0.224441	0.986216	0.323860
O	1.805105	1.453478	1.831820
O	-2.771630	2.528002	-0.562223
O	-1.839910	-1.258170	1.784893
N	-2.011967	0.824985	0.802032
C	3.761954	1.148767	-0.586154
C	3.695104	-0.159674	0.139611
C	2.410030	0.527975	-0.293989
C	4.236768	2.363594	0.174466
C	4.172404	1.176848	-2.040112
C	4.064432	-1.446518	-0.475510
C	1.494744	1.043432	0.744098
C	4.716403	-2.458096	0.103024
C	-0.783444	1.382373	1.245873
C	5.006814	-3.715822	-0.661154
C	5.212476	-2.464892	1.516849
C	-3.901693	0.391649	-0.438375
C	-3.627938	-0.717737	0.247584
C	-5.058754	0.565005	-1.351794
C	-4.418910	-1.972238	0.195799
C	-6.061535	-0.568922	-1.127294
C	-5.369394	-1.926515	-1.002105
C	-2.866564	1.414739	-0.127878
C	-2.400516	-0.490240	1.054756
H	3.882496	-0.074298	1.204157
H	1.907738	0.097287	-1.153005
H	5.319375	2.454747	0.070639
H	4.004925	2.319198	1.234784
H	3.789939	3.274606	-0.227943
H	3.769246	0.345045	-2.616018
H	5.259429	1.142517	-2.129859
H	3.826948	2.097468	-2.513218
H	3.757115	-1.583245	-1.508151
H	-0.869309	2.468878	1.267553
H	-0.560147	1.017926	2.247787
H	4.557910	-4.584374	-0.172763
H	6.081622	-3.907740	-0.709974
H	4.628179	-3.674183	-1.681620
H	5.015722	-1.541923	2.056831
H	6.291165	-2.637448	1.543438
H	4.753863	-3.280956	2.080581
H	-5.524214	1.540604	-1.195280
H	-4.703564	0.570561	-2.387422
H	-3.753847	-2.837011	0.141202
H	-4.976983	-2.087651	1.130656
H	-6.630759	-0.369360	-0.214760
H	-6.784328	-0.589464	-1.944153
H	-4.804128	-2.129071	-1.916406
H	-6.112284	-2.720690	-0.915458

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	1.422280
O1	C12	1.339232
O2	C12	1.203163
O3	C23	1.198759
O4	C24	1.198789
N5	C14	1.420192
N5	C23	1.393872
N5	C24	1.394509
C6	C8	1.516061
C6	C9	1.509899
C6	C10	1.511043
C6	C7	1.497739
C7	H25	1.084280
C7	C11	1.473345
C7	C8	1.520620
C8	H26	1.084296
C8	C12	1.476844
C9	H28	1.086276
C9	H27	1.091388
C9	H29	1.091573
C10	H32	1.091197
C10	H31	1.091264
C10	H30	1.089082
C11	C13	1.335312
C11	H33	1.086041
C13	C16	1.498344
C13	C15	1.500060
C14	H35	1.089273
C14	H34	1.090108
C15	H38	1.089242
C15	H37	1.092899
C15	H36	1.092897
C16	H39	1.087274
C16	H40	1.092727
C16	H41	1.092740
C17	C23	1.488158
C17	C19	1.484310
C17	C18	1.332749
C18	C24	1.486555
C18	C20	1.483944
C19	H43	1.094859
C19	H42	1.092219
C19	C21	1.530281
C20	H44	1.092301
C20	H45	1.094862
C20	C22	1.529864
C21	C22	1.528983
C21	H47	1.090922
C21	H46	1.093874
C22	H48	1.093847
C22	H49	1.090920

Total SCF energy

	Value	Units
Total Energy	-1094.85641906	Eh
Nuclear Repulsion	2038.35836529	Eh
Electronic Energy	-3133.21478435	Eh
One Electron Energy	-5538.51245417	Eh
Two Electron Energy	2405.29766982	Eh
Potential Energy	-2184.95202690	Eh
Kinetic Energy	1090.09560784	Eh
Virial Ratio	2.00436733
Dispersion correction	-0.021426759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.40748	-21.29133	-0.88386
y	-12.66779	11.79938	-0.86840
z	-9.49268	8.52740	-0.96528
μ [Debye]			3.99240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85641906	Eh
Final Single Point Energy	-1094.87784582
Nuclear Repulsion	2038.35836529	Eh
Dispersion correction	-0.021426759	Eh

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