Tetramethrin_RS_CONF216_gas

Title:	Tetramethrin_RS_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407932
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_RS_CONF216_gas
O	0.770311	-1.645830	0.233444
O	2.090296	-0.722342	1.793696
O	-1.266842	0.709745	1.540674
O	-2.305947	-3.269324	-0.407708
N	-1.480717	-1.452579	0.757888
C	4.123911	-0.195668	-0.476594
C	3.115949	0.884658	-0.725613
C	2.660986	-0.567393	-0.535476
C	4.940230	-0.640304	-1.669153
C	4.913669	-0.232225	0.809521
C	2.800162	1.937356	0.255018
C	1.855897	-0.958354	0.640342
C	2.602507	3.230743	-0.014669
C	-0.226586	-1.976806	1.185573
C	2.281856	4.194895	1.088894
C	2.671117	3.856558	-1.375436
C	-3.154076	0.023924	0.190025
C	-3.457151	-1.141599	-0.380433
C	-3.976688	1.256446	0.106225
C	-4.660876	-1.396920	-1.210484
C	-5.366024	0.910373	-0.433893
C	-5.293195	-0.062540	-1.611457
C	-1.867692	-0.122694	0.922500
C	-2.388574	-2.125394	-0.056950
H	3.041218	1.195000	-1.761672
H	2.338247	-1.053940	-1.448625
H	5.814138	0.001413	-1.794417
H	5.294779	-1.664584	-1.540257
H	4.367462	-0.602890	-2.597013
H	5.245458	-1.249528	1.023589
H	5.804005	0.389153	0.698386
H	4.366079	0.121076	1.676185
H	2.714133	1.629477	1.289755
H	0.022498	-1.578222	2.167377
H	-0.306603	-3.061507	1.234910
H	3.023776	4.996114	1.141547
H	1.314782	4.675665	0.920636
H	2.244260	3.706173	2.061213
H	3.455844	4.616659	-1.407825
H	2.869397	3.151143	-2.179104
H	1.734893	4.369095	-1.609855
H	-4.042431	1.736626	1.085056
H	-3.475182	1.980387	-0.544212
H	-4.398422	-1.990148	-2.089235
H	-5.370578	-2.007193	-0.642431
H	-5.961582	0.462817	0.367121
H	-5.884627	1.822883	-0.731509
H	-4.702312	0.386416	-2.415162
H	-6.290588	-0.233819	-2.019001

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	1.417709
O1	C12	1.347845
O2	C12	1.200362
O3	C23	1.198380
O4	C24	1.199347
N5	C23	1.394791
N5	C24	1.393142
N5	C14	1.424982
C6	C10	1.509684
C6	C9	1.512043
C6	C8	1.510562
C6	C7	1.498366
C7	H25	1.084120
C7	C11	1.472933
C7	C8	1.533491
C8	H26	1.083849
C8	C12	1.477690
C9	H27	1.091424
C9	H28	1.091544
C9	H29	1.091049
C10	H31	1.091403
C10	H32	1.084335
C10	H30	1.091244
C11	C13	1.335907
C11	H33	1.082992
C13	C15	1.500086
C13	C16	1.499346
C14	H34	1.088509
C14	H35	1.088767
C15	H38	1.088883
C15	H36	1.093238
C15	H37	1.093015
C16	H41	1.092777
C16	H40	1.087570
C16	H39	1.092977
C17	C23	1.487548
C17	C19	1.484191
C17	C18	1.332562
C18	C24	1.488069
C18	C20	1.484294
C19	H42	1.092248
C19	H43	1.094837
C19	C21	1.530277
C20	H44	1.092248
C20	H45	1.094895
C20	C22	1.530090
C21	C22	1.529222
C21	H47	1.090962
C21	H46	1.093901
C22	H48	1.093913
C22	H49	1.090973

Total SCF energy

	Value	Units
Total Energy	-1094.85192549	Eh
Nuclear Repulsion	2095.46011223	Eh
Electronic Energy	-3190.31203772	Eh
One Electron Energy	-5653.02608326	Eh
Two Electron Energy	2462.71404555	Eh
Potential Energy	-2184.93762052	Eh
Kinetic Energy	1090.08569503	Eh
Virial Ratio	2.00437234
Dispersion correction	-0.022445070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.37477	-13.40130	-1.02652
y	19.98910	-19.35451	0.63460
z	-9.38338	8.36671	-1.01667
μ [Debye]			4.01095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85192549	Eh
Final Single Point Energy	-1094.87437056
Nuclear Repulsion	2095.46011223	Eh
Dispersion correction	-0.022445070	Eh

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