Tetramethrin_RR_CONF106_gas

Title:	Tetramethrin_RR_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408201
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_CONF106_gas
O	-0.204825	0.950566	-0.064488
O	-1.712755	1.502531	1.497394
O	2.793844	2.277876	-1.522937
O	1.916868	-0.448328	2.012603
N	2.049471	1.146838	0.349940
C	-2.817293	-1.335989	0.629513
C	-3.715284	-0.230720	0.156034
C	-2.234431	-0.163913	-0.139973
C	-2.569411	-1.471174	2.112259
C	-2.823406	-2.665022	-0.087754
C	-4.675017	-0.400241	-0.950940
C	-1.400295	0.851553	0.536868
C	-5.947036	0.004064	-0.977576
C	0.784153	1.766526	0.545947
C	-6.804362	-0.241326	-2.183519
C	-6.644819	0.713783	0.142944
C	4.027378	0.422434	-0.576562
C	3.771971	-0.375530	0.459868
C	5.227728	0.333683	-1.445252
C	4.630315	-1.501782	0.903828
C	6.274294	-0.562983	-0.779737
C	5.651119	-1.827762	-0.188310
C	2.922257	1.411937	-0.703482
C	2.486393	0.042872	1.078811
H	-4.022791	0.447088	0.944357
H	-1.923902	-0.391617	-1.154041
H	-3.313809	-2.140364	2.547832
H	-1.583926	-1.899840	2.305428
H	-2.628043	-0.522519	2.640156
H	-1.898184	-3.207912	0.112475
H	-3.654111	-3.282395	0.258547
H	-2.916791	-2.567299	-1.168432
H	-4.297062	-0.904862	-1.835385
H	0.588835	1.880845	1.611127
H	0.798998	2.747543	0.071681
H	-7.675718	-0.850497	-1.929221
H	-7.189704	0.697365	-2.589605
H	-6.261168	-0.750892	-2.978467
H	-6.011707	0.901281	1.006851
H	-7.035834	1.676300	-0.195645
H	-7.505260	0.133303	0.485699
H	4.938276	-0.065711	-2.422657
H	5.629102	1.330357	-1.641742
H	5.133192	-1.228188	1.837041
H	4.016918	-2.372996	1.144433
H	7.046185	-0.828486	-1.503468
H	6.774514	-0.001964	0.014984
H	6.429578	-2.477222	0.214672
H	5.157552	-2.393031	-0.984246

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	1.420035
O1	C12	1.341857
O2	C12	1.201671
O3	C23	1.199102
O4	C24	1.199001
N5	C24	1.393160
N5	C14	1.422484
N5	C23	1.393460
C6	C9	1.509389
C6	C10	1.510244
C6	C7	1.500730
C6	C8	1.518420
C7	H25	1.084176
C7	C8	1.511625
C7	C11	1.474861
C8	H26	1.084717
C8	C12	1.478197
C9	H28	1.091902
C9	H29	1.087225
C9	H27	1.091635
C10	H30	1.091264
C10	H32	1.089098
C10	H31	1.091396
C11	H33	1.086156
C11	C13	1.334992
C13	C16	1.498722
C13	C15	1.499841
C14	H35	1.089744
C14	H34	1.088957
C15	H37	1.092948
C15	H38	1.089339
C15	H36	1.093169
C16	H39	1.087346
C16	H41	1.093068
C16	H40	1.092691
C17	C19	1.484365
C17	C23	1.488797
C17	C18	1.332729
C18	C24	1.486897
C18	C20	1.484014
C19	H43	1.092277
C19	C21	1.530431
C19	H42	1.094814
C20	H45	1.092319
C20	H44	1.094818
C20	C22	1.530055
C21	H47	1.093866
C21	H46	1.090914
C21	C22	1.528986
C22	H48	1.090959
C22	H49	1.093916

Total SCF energy

	Value	Units
Total Energy	-1094.85609022	Eh
Nuclear Repulsion	2044.35288061	Eh
Electronic Energy	-3139.20897083	Eh
One Electron Energy	-5550.53269565	Eh
Two Electron Energy	2411.32372482	Eh
Potential Energy	-2184.94762338	Eh
Kinetic Energy	1090.09153316	Eh
Virial Ratio	2.00437079
Dispersion correction	-0.021892177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.41974	21.44142	1.02168
y	-15.40365	14.34865	-1.05500
z	-4.02976	3.49434	-0.53542
μ [Debye]			3.97329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85609022	Eh
Final Single Point Energy	-1094.8779824
Nuclear Repulsion	2044.35288061	Eh
Dispersion correction	-0.021892177	Eh

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