Tetramethrin_RS_CONF275_gas

Title:	Tetramethrin_RS_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443885
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_CONF275_gas
O	1.002433	-1.734359	-0.928051
O	2.207139	-2.143244	0.920096
O	-2.068430	-1.916916	-2.536793
O	-0.935677	-0.782296	1.722730
N	-1.250854	-1.664347	-0.389919
C	4.120675	0.096118	0.015964
C	2.864946	0.918707	-0.107971
C	2.933413	-0.498601	-0.680372
C	5.264419	0.485419	-0.893538
C	4.595884	-0.376953	1.368933
C	1.987411	1.220293	1.036328
C	2.054439	-1.544940	-0.106388
C	1.352881	2.371822	1.273547
C	-0.097746	-2.500000	-0.471033
C	0.467019	2.516919	2.475225
C	1.443021	3.601534	0.420429
C	-3.001994	-0.299354	-0.999858
C	-2.660626	0.043097	0.241729
C	-4.098489	0.319986	-1.785055
C	-3.325350	1.094835	1.050003
C	-4.532031	1.625439	-1.114733
C	-4.658557	1.473118	0.401717
C	-2.092555	-1.380837	-1.464313
C	-1.518218	-0.804389	0.674700
H	2.896778	1.683527	-0.875446
H	2.974174	-0.535300	-1.764218
H	4.916079	0.832030	-1.867907
H	5.854592	1.288417	-0.448742
H	5.930519	-0.362446	-1.063848
H	5.232604	0.391733	1.810399
H	3.798390	-0.591339	2.071881
H	5.191283	-1.285046	1.267745
H	1.825436	0.418029	1.748043
H	0.103826	-2.939267	0.504353
H	-0.289546	-3.284948	-1.199993
H	-0.550163	2.790721	2.180467
H	0.405037	1.597257	3.053941
H	0.822265	3.314288	3.133279
H	2.085174	3.489030	-0.449953
H	0.453305	3.898589	0.064273
H	1.826986	4.443412	1.001914
H	-3.778195	0.491203	-2.815101
H	-4.937965	-0.380108	-1.848764
H	-3.466509	0.754340	2.078063
H	-2.664111	1.965550	1.116091
H	-3.797620	2.404286	-1.339304
H	-5.479302	1.961609	-1.538719
H	-5.398666	0.699622	0.626668
H	-5.034904	2.397666	0.841893

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	1.348231
O1	C14	1.416145
O2	C12	1.197896
O3	C23	1.199240
O4	C24	1.199254
N5	C14	1.426378
N5	C24	1.394426
N5	C23	1.393973
C6	C9	1.512250
C6	C8	1.499388
C6	C10	1.510015
C6	C7	1.506276
C7	H25	1.083965
C7	C11	1.473242
C7	C8	1.530063
C8	H26	1.085233
C8	C12	1.482187
C9	H28	1.091308
C9	H27	1.091272
C9	H29	1.091590
C10	H30	1.091413
C10	H32	1.090583
C10	H31	1.084479
C11	C13	1.336009
C11	H33	1.084621
C13	C16	1.499376
C13	C15	1.499945
C14	H34	1.088561
C14	H35	1.088262
C15	H38	1.093175
C15	H36	1.093851
C15	H37	1.088362
C16	H40	1.092990
C16	H41	1.092846
C16	H39	1.087466
C17	C23	1.487415
C17	C19	1.484054
C17	C18	1.332420
C18	C24	1.486873
C18	C20	1.483684
C19	H42	1.092199
C19	H43	1.094948
C19	C21	1.530195
C20	H45	1.095331
C20	H44	1.092140
C20	C22	1.529972
C21	C22	1.529324
C21	H46	1.093798
C21	H47	1.090916
C22	H49	1.090954
C22	H48	1.093920

Total SCF energy

	Value	Units
Total Energy	-1094.84956869	Eh
Nuclear Repulsion	2170.88947498	Eh
Electronic Energy	-3265.73904367	Eh
One Electron Energy	-5803.72214172	Eh
Two Electron Energy	2537.98309805	Eh
Potential Energy	-2184.94388343	Eh
Kinetic Energy	1090.09431475	Eh
Virial Ratio	2.00436224
Dispersion correction	-0.025440487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.79987	-8.76581	-0.96594
y	23.93733	-22.62426	1.31306
z	5.61700	-5.95790	-0.34090
μ [Debye]			4.23299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84956869	Eh
Final Single Point Energy	-1094.87500917
Nuclear Repulsion	2170.88947498	Eh
Dispersion correction	-0.025440487	Eh

Report data

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