Tetramethrin_RR_CONF12_gas

Title:	Tetramethrin_RR_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415008
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_CONF12_gas
O	-0.585310	2.020170	1.002163
O	-0.123140	-0.112908	1.500831
O	2.829653	0.682841	2.377625
O	1.168172	2.450521	-1.475529
N	1.751242	1.799835	0.661256
C	-2.353454	-0.413688	-0.748072
C	-2.808250	-0.923224	0.589090
C	-2.217483	0.453698	0.493535
C	-1.127982	-1.016439	-1.390515
C	-3.394595	0.026268	-1.746866
C	-4.245150	-1.089808	0.928079
C	-0.879508	0.713710	1.066123
C	-4.967645	-2.176758	0.654955
C	0.709048	2.440269	1.396652
C	-6.405896	-2.283639	1.061029
C	-4.412190	-3.370737	-0.060088
C	3.323906	0.230162	0.056628
C	2.854178	0.762463	-1.070675
C	4.371780	-0.817047	0.135761
C	3.282912	0.377824	-2.438394
C	5.063121	-0.954764	-1.222048
C	4.060922	-0.938342	-2.376661
C	2.639622	0.869949	1.210832
C	1.824816	1.779493	-0.727648
H	-2.140062	-1.651033	1.042340
H	-2.898296	1.297856	0.534042
H	-0.407974	-1.389341	-0.665022
H	-1.418944	-1.854311	-2.027472
H	-0.623398	-0.283300	-2.024273
H	-2.971571	0.743579	-2.451942
H	-3.759498	-0.830059	-2.317838
H	-4.258791	0.489362	-1.272639
H	-4.726088	-0.269053	1.452482
H	0.888877	2.250163	2.455976
H	0.712329	3.512195	1.212355
H	-6.564222	-3.137301	1.724822
H	-6.753452	-1.390068	1.577983
H	-7.049419	-2.442360	0.192044
H	-4.444314	-4.256484	0.579497
H	-5.011306	-3.606086	-0.943288
H	-3.382904	-3.229522	-0.384239
H	5.089613	-0.577277	0.923372
H	3.909640	-1.763047	0.435980
H	2.415169	0.291183	-3.096466
H	3.899765	1.175010	-2.865883
H	5.772255	-0.131468	-1.348848
H	5.649373	-1.874518	-1.246971
H	3.355479	-1.765415	-2.254137
H	4.575861	-1.108232	-3.323442

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	1.416851
O1	C12	1.340702
O2	C12	1.201816
O3	C23	1.196882
O4	C24	1.200327
N5	C23	1.398550
N5	C14	1.427281
N5	C24	1.391000
C6	C9	1.509246
C6	C7	1.501489
C6	C8	1.520669
C6	C10	1.508352
C7	C8	1.501350
C7	C11	1.485714
C7	H25	1.087022
C8	C12	1.478391
C8	H26	1.085242
C9	H29	1.092587
C9	H28	1.091972
C9	H27	1.088029
C10	H30	1.091154
C10	H32	1.089120
C10	H31	1.091998
C11	C13	1.333438
C11	H33	1.086250
C13	C15	1.498294
C13	C16	1.498467
C14	H34	1.091167
C14	H35	1.087659
C15	H37	1.089268
C15	H36	1.092898
C15	H38	1.092909
C16	H41	1.088322
C16	H40	1.092873
C16	H39	1.093000
C17	C19	1.483559
C17	C18	1.332216
C17	C23	1.486526
C18	C20	1.484054
C18	C24	1.487146
C19	H43	1.094815
C19	H42	1.092293
C19	C21	1.529890
C20	H44	1.092494
C20	H45	1.094879
C20	C22	1.530165
C21	H46	1.093968
C21	H47	1.090990
C21	C22	1.528988
C22	H49	1.091063
C22	H48	1.093943

Total SCF energy

	Value	Units
Total Energy	-1094.85125578	Eh
Nuclear Repulsion	2144.80956920	Eh
Electronic Energy	-3239.66082498	Eh
One Electron Energy	-5751.68416319	Eh
Two Electron Energy	2512.02333821	Eh
Potential Energy	-2184.95499967	Eh
Kinetic Energy	1090.10374390	Eh
Virial Ratio	2.00435510
Dispersion correction	-0.025524959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.88232	18.96786	0.08554
y	-20.92403	20.36335	-0.56068
z	-13.11176	12.16240	-0.94936
μ [Debye]			2.81092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85125578	Eh
Final Single Point Energy	-1094.87678073
Nuclear Repulsion	2144.8095692	Eh
Dispersion correction	-0.025524959	Eh

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