Tetramethrin_RR_CONF122_gas

Title:	Tetramethrin_RR_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406941
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_CONF122_gas
O	-0.390900	0.880217	-0.414612
O	-1.886568	2.013541	0.811793
O	2.748447	1.441701	-2.140298
O	1.568327	0.403917	2.129368
N	1.857493	1.182089	-0.023954
C	-2.860759	-0.993014	1.214239
C	-3.849996	-0.186565	0.439564
C	-2.402539	-0.182515	0.011330
C	-2.485146	-0.550235	2.607402
C	-2.829955	-2.491640	1.033240
C	-4.884009	-0.822550	-0.417312
C	-1.576579	1.027253	0.199280
C	-5.341198	-0.326313	-1.567879
C	0.612381	1.854510	-0.177861
C	-6.401909	-1.033480	-2.355645
C	-4.850914	0.958731	-2.161582
C	3.858014	0.125176	-0.440269
C	3.512466	-0.183807	0.809186
C	5.106119	-0.313146	-1.113637
C	4.304957	-1.037977	1.728273
C	6.085715	-0.851577	-0.068898
C	5.394991	-1.769386	0.940580
C	2.798022	0.985860	-1.032325
C	2.209507	0.465063	1.117531
H	-4.157329	0.733329	0.931515
H	-2.148144	-0.769322	-0.864345
H	-2.589253	0.522820	2.749884
H	-3.129864	-1.044245	3.336692
H	-1.452834	-0.818641	2.839774
H	-1.841365	-2.884263	1.276621
H	-3.549154	-2.975640	1.697483
H	-3.064808	-2.794728	0.012852
H	-5.313849	-1.751418	-0.052309
H	0.387626	2.431551	0.717914
H	0.684904	2.524862	-1.033882
H	-7.289805	-0.407308	-2.472338
H	-6.050835	-1.265877	-3.364222
H	-6.708949	-1.966101	-1.883899
H	-4.416053	0.790238	-3.150155
H	-5.680755	1.655318	-2.304406
H	-4.104636	1.455513	-1.545797
H	4.867145	-1.081647	-1.855886
H	5.544125	0.514209	-1.676286
H	4.743861	-0.413620	2.513205
H	3.652034	-1.744398	2.246013
H	6.898736	-1.384285	-0.564320
H	6.542994	-0.010488	0.460367
H	6.128809	-2.190051	1.629606
H	4.948718	-2.615300	0.409794

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	1.343249
O1	C14	1.418404
O2	C12	1.201678
O3	C23	1.199105
O4	C24	1.199444
N5	C24	1.393208
N5	C14	1.423426
N5	C23	1.392807
C6	C9	1.509318
C6	C10	1.509831
C6	C7	1.493007
C6	C8	1.521139
C7	H25	1.087508
C7	C8	1.509481
C7	C11	1.485899
C8	C12	1.476846
C8	H26	1.084374
C9	H27	1.087468
C9	H28	1.091591
C9	H29	1.091653
C10	H32	1.090050
C10	H30	1.091191
C10	H31	1.092118
C11	H33	1.086639
C11	C13	1.333821
C13	C16	1.498065
C13	C15	1.498589
C14	H34	1.088992
C14	H35	1.089680
C15	H37	1.092927
C15	H38	1.089312
C15	H36	1.092734
C16	H41	1.087619
C16	H39	1.093056
C16	H40	1.092826
C17	C23	1.488251
C17	C19	1.484357
C17	C18	1.332671
C18	C20	1.484038
C18	C24	1.487888
C19	C21	1.530031
C19	H42	1.094822
C19	H43	1.092218
C20	C22	1.530880
C20	H44	1.094795
C20	H45	1.092426
C21	H47	1.093918
C21	C22	1.529222
C21	H46	1.090974
C22	H48	1.090965
C22	H49	1.093830

Total SCF energy

	Value	Units
Total Energy	-1094.85466656	Eh
Nuclear Repulsion	2073.19973585	Eh
Electronic Energy	-3168.05440241	Eh
One Electron Energy	-5608.30027865	Eh
Two Electron Energy	2440.24587624	Eh
Potential Energy	-2184.94803266	Eh
Kinetic Energy	1090.09336610	Eh
Virial Ratio	2.00436779
Dispersion correction	-0.023043701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.87059	17.00375	1.13316
y	-15.36389	14.19355	-1.17034
z	-1.01471	0.87551	-0.13920
μ [Debye]			4.15576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85466656	Eh
Final Single Point Energy	-1094.87771026
Nuclear Repulsion	2073.19973585	Eh
Dispersion correction	-0.023043701	Eh

Report data

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