Tetramethrin_RS_CONF244_gas

Title:	Tetramethrin_RS_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414747
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_CONF244_gas
O	0.400971	-0.401659	0.024342
O	2.010162	-0.962845	1.460148
O	-1.847205	-2.591973	-1.319678
O	-2.452442	0.950356	1.472141
N	-1.819275	-0.919004	0.271583
C	3.987459	0.169838	-0.656297
C	3.575138	1.361295	0.144946
C	2.510820	0.423505	-0.439653
C	4.472224	0.435552	-2.063428
C	4.693347	-1.001664	-0.017874
C	3.793179	1.480511	1.599092
C	1.668542	-0.387684	0.459816
C	3.651975	2.595224	2.320631
C	-0.525957	-1.128571	0.818877
C	3.901494	2.583969	3.799376
C	3.221732	3.924818	1.778832
C	-3.659789	-1.002360	-1.107025
C	-3.834739	0.037248	-0.291600
C	-4.616703	-1.434712	-2.155922
C	-5.024041	0.925138	-0.282469
C	-5.646339	-0.327971	-2.395576
C	-6.152710	0.273757	-1.083970
C	-2.355053	-1.643401	-0.791103
C	-2.656634	0.142017	0.610543
H	3.621428	2.300548	-0.395289
H	1.973484	0.816657	-1.294812
H	3.973821	1.294375	-2.515334
H	5.544765	0.637199	-2.067408
H	4.292605	-0.427593	-2.706621
H	5.761480	-0.789046	0.052430
H	4.330925	-1.248853	0.974201
H	4.575598	-1.891989	-0.637856
H	4.089912	0.582521	2.125830
H	-0.512781	-0.777162	1.850470
H	-0.293868	-2.193789	0.799385
H	4.651756	3.326543	4.081762
H	2.990590	2.837366	4.347524
H	4.241170	1.610959	4.150780
H	3.007372	3.918327	0.712572
H	2.318341	4.268347	2.288686
H	3.987446	4.683087	1.961102
H	-4.084052	-1.685061	-3.076091
H	-5.107655	-2.360170	-1.837758
H	-5.335587	1.131379	0.743847
H	-4.753798	1.896158	-0.709893
H	-5.191114	0.460495	-3.001857
H	-6.482367	-0.720354	-2.976280
H	-6.612869	-0.513573	-0.479940
H	-6.935086	1.006948	-1.284750

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	1.340362
O1	C14	1.420874
O2	C12	1.203403
O3	C23	1.198787
O4	C24	1.198940
N5	C23	1.393237
N5	C14	1.419902
N5	C24	1.393495
C6	C7	1.493844
C6	C8	1.513851
C6	C9	1.511826
C6	C10	1.509397
C7	H25	1.084524
C7	C11	1.475227
C7	C8	1.534268
C8	H26	1.083788
C8	C12	1.475298
C9	H28	1.091339
C9	H27	1.090964
C9	H29	1.091320
C10	H31	1.084742
C10	H30	1.091356
C10	H32	1.091293
C11	C13	1.335343
C11	H33	1.082538
C13	C15	1.499691
C13	C16	1.498825
C14	H34	1.089883
C14	H35	1.090383
C15	H36	1.092726
C15	H38	1.088859
C15	H37	1.092896
C16	H40	1.092739
C16	H39	1.087613
C16	H41	1.092937
C17	C23	1.487641
C17	C19	1.484182
C17	C18	1.332783
C18	C24	1.487538
C18	C20	1.484207
C19	H42	1.092292
C19	H43	1.094867
C19	C21	1.530510
C20	H44	1.092209
C20	H45	1.094807
C20	C22	1.529900
C21	H46	1.093840
C21	C22	1.529313
C21	H47	1.090928
C22	H49	1.090868
C22	H48	1.093841

Total SCF energy

	Value	Units
Total Energy	-1094.85376294	Eh
Nuclear Repulsion	2054.09991148	Eh
Electronic Energy	-3148.95367442	Eh
One Electron Energy	-5570.16908183	Eh
Two Electron Energy	2421.21540740	Eh
Potential Energy	-2184.95376725	Eh
Kinetic Energy	1090.10000431	Eh
Virial Ratio	2.00436085
Dispersion correction	-0.021795056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.23656	-16.34431	-1.10775
y	13.68804	-13.02555	0.66248
z	-1.35616	0.42074	-0.93542
μ [Debye]			4.05176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85376294	Eh
Final Single Point Energy	-1094.875558
Nuclear Repulsion	2054.09991148	Eh
Dispersion correction	-0.021795056	Eh

Report data

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