Tetramethrin_RR_CONF147_gas

Title:	Tetramethrin_RR_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444150
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_CONF147_gas
O	-0.256953	0.918644	0.117026
O	-1.760178	2.216754	-0.902961
O	2.153129	-0.154017	-2.154127
O	2.460257	1.713885	1.984882
N	2.013602	1.034497	-0.177696
C	-3.836847	0.700404	0.877742
C	-3.741507	-0.020476	-0.431191
C	-2.474479	0.299818	0.349268
C	-4.282031	2.143015	0.865365
C	-4.304133	-0.039356	2.110086
C	-4.130861	-1.429988	-0.608773
C	-1.507477	1.260475	-0.217503
C	-4.682097	-1.987061	-1.689693
C	0.792305	1.724111	-0.403434
C	-4.998600	-3.453427	-1.714437
C	-5.027105	-1.256964	-2.951688
C	3.729460	-0.490899	-0.349748
C	3.817809	0.054607	0.862944
C	4.658533	-1.511068	-0.896768
C	4.846562	-0.283663	1.877862
C	5.908314	-1.588385	-0.017272
C	5.559469	-1.575149	1.471375
C	2.559180	0.096894	-1.054514
C	2.713990	1.038895	1.027210
H	-3.884107	0.623509	-1.291717
H	-2.013910	-0.538227	0.860030
H	-3.995454	2.669338	-0.040891
H	-5.369431	2.186035	0.950333
H	-3.864053	2.687451	1.714306
H	-3.913854	-1.053880	2.176522
H	-3.985412	0.489154	3.009922
H	-5.393432	-0.102968	2.128577
H	-3.928451	-2.084753	0.233484
H	0.819640	2.687273	0.106573
H	0.666301	1.886471	-1.473506
H	-6.062882	-3.625183	-1.893847
H	-4.461599	-3.956046	-2.523008
H	-4.732809	-3.947248	-0.780489
H	-4.811154	-0.191865	-2.917131
H	-4.479534	-1.676525	-3.799304
H	-6.089117	-1.370437	-3.182607
H	4.149359	-2.479450	-0.935162
H	4.917930	-1.273701	-1.930873
H	5.559120	0.543332	1.961029
H	4.387857	-0.378593	2.864521
H	6.476857	-2.486806	-0.261506
H	6.559101	-0.738691	-0.242917
H	6.462077	-1.703238	2.070385
H	4.912922	-2.427905	1.697584

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	1.421477
O1	C12	1.338868
O2	C12	1.203404
O3	C23	1.198742
O4	C24	1.198803
N5	C14	1.420595
N5	C23	1.394835
N5	C24	1.393686
C6	C10	1.511381
C6	C8	1.515190
C6	C7	1.497352
C6	C9	1.509791
C7	H25	1.084231
C7	C8	1.522191
C7	C11	1.473043
C8	H26	1.084122
C8	C12	1.476206
C9	H27	1.086482
C9	H29	1.091704
C9	H28	1.091563
C10	H31	1.091151
C10	H32	1.091311
C10	H30	1.089032
C11	C13	1.335133
C11	H33	1.085856
C13	C15	1.500339
C13	C16	1.498233
C14	H34	1.090200
C14	H35	1.089629
C15	H37	1.093061
C15	H36	1.092879
C15	H38	1.089386
C16	H39	1.087320
C16	H41	1.092735
C16	H40	1.092849
C17	C19	1.484302
C17	C23	1.487196
C17	C18	1.332668
C18	C24	1.488026
C18	C20	1.484189
C19	C21	1.530178
C19	H43	1.092247
C19	H42	1.094758
C20	H45	1.092208
C20	C22	1.530165
C20	H44	1.094795
C21	C22	1.529032
C21	H47	1.093810
C21	H46	1.090895
C22	H49	1.093794
C22	H48	1.090835

Total SCF energy

	Value	Units
Total Energy	-1094.85659926	Eh
Nuclear Repulsion	2035.32137416	Eh
Electronic Energy	-3130.17797343	Eh
One Electron Energy	-5532.41934167	Eh
Two Electron Energy	2402.24136824	Eh
Potential Energy	-2184.94992531	Eh
Kinetic Energy	1090.09332605	Eh
Virial Ratio	2.00436960
Dispersion correction	-0.021370094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.28010	21.16202	0.88192
y	-14.99281	13.77051	-1.22229
z	0.70765	-0.25559	0.45205
μ [Debye]			3.99970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85659926	Eh
Final Single Point Energy	-1094.87796936
Nuclear Repulsion	2035.32137416	Eh
Dispersion correction	-0.021370094	Eh

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