Tetramethrin_RS_CONF189_gas

Title:	Tetramethrin_RS_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407944
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_CONF189_gas
O	0.703901	-1.488129	-0.598791
O	1.970487	-1.204090	1.232272
O	-2.440025	-3.079011	-1.652372
O	-1.247016	0.198151	1.266361
N	-1.538930	-1.665228	-0.062426
C	3.873475	0.437592	-0.558916
C	2.796666	1.415046	-0.209765
C	2.425237	0.046042	-0.764166
C	4.643998	0.691149	-1.833938
C	4.712352	-0.195044	0.523880
C	2.456119	1.810363	1.181952
C	1.720762	-0.927773	0.092755
C	3.204062	2.612172	1.940135
C	-0.249748	-2.254838	0.110117
C	2.765445	3.008922	3.316638
C	4.517411	3.186192	1.502590
C	-3.592342	-1.078932	-0.921249
C	-3.246560	-0.122236	-0.060286
C	-4.863390	-1.118058	-1.687540
C	-4.061437	1.076241	0.258937
C	-5.844996	-0.098875	-1.103699
C	-5.165809	1.234348	-0.788260
C	-2.500052	-2.089378	-0.977411
C	-1.906825	-0.446123	0.498749
H	2.642851	2.206358	-0.940702
H	2.080521	0.041786	-1.791531
H	5.045255	-0.238519	-2.240934
H	4.023263	1.150308	-2.604876
H	5.486364	1.360813	-1.647181
H	5.027455	-1.197637	0.229781
H	5.614881	0.400852	0.673304
H	4.199000	-0.268493	1.476791
H	1.511506	1.455786	1.581114
H	0.000757	-2.306275	1.168416
H	-0.279304	-3.258612	-0.310582
H	2.667638	4.094433	3.400557
H	1.809109	2.562093	3.583994
H	3.500544	2.703817	4.065647
H	5.321964	2.870134	2.171556
H	4.792478	2.897896	0.489801
H	4.493136	4.278397	1.544317
H	-4.657519	-0.900479	-2.740580
H	-5.285770	-2.125204	-1.672239
H	-4.489126	0.967687	1.260963
H	-3.427300	1.964512	0.303718
H	-6.672144	0.056510	-1.797982
H	-6.282535	-0.505627	-0.187241
H	-5.904023	1.958653	-0.440964
H	-4.734594	1.646533	-1.705084

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	1.351385
O1	C14	1.414157
O2	C12	1.198838
O3	C23	1.199395
O4	C24	1.199860
N5	C24	1.391575
N5	C14	1.428076
N5	C23	1.393146
C6	C7	1.495607
C6	C10	1.508771
C6	C9	1.511184
C6	C8	1.514210
C7	H25	1.088165
C7	C11	1.486312
C7	C8	1.522988
C8	C12	1.476115
C8	H26	1.083663
C9	H29	1.092204
C9	H27	1.091300
C9	H28	1.091093
C10	H31	1.091778
C10	H30	1.091319
C10	H32	1.084880
C11	C13	1.333101
C11	H33	1.085057
C13	C15	1.498184
C13	C16	1.498609
C14	H35	1.088772
C14	H34	1.088759
C15	H38	1.092920
C15	H36	1.093134
C15	H37	1.088905
C16	H41	1.093271
C16	H40	1.088356
C16	H39	1.093030
C17	C23	1.489044
C17	C19	1.484687
C17	C18	1.332700
C18	C24	1.487385
C18	C20	1.484006
C19	H42	1.094814
C19	H43	1.092237
C19	C21	1.530737
C20	H45	1.092319
C20	H44	1.094878
C20	C22	1.530117
C21	C22	1.529144
C21	H46	1.091030
C21	H47	1.093976
C22	H49	1.093805
C22	H48	1.090959

Total SCF energy

	Value	Units
Total Energy	-1094.85064287	Eh
Nuclear Repulsion	2101.11085819	Eh
Electronic Energy	-3195.96150106	Eh
One Electron Energy	-5664.43149894	Eh
Two Electron Energy	2468.46999789	Eh
Potential Energy	-2184.94414798	Eh
Kinetic Energy	1090.09350512	Eh
Virial Ratio	2.00436397
Dispersion correction	-0.024038874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.50641	-16.54113	-1.03472
y	20.67187	-19.74638	0.92549
z	2.69467	-3.26528	-0.57061
μ [Debye]			3.81504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85064287	Eh
Final Single Point Energy	-1094.87468174
Nuclear Repulsion	2101.11085819	Eh
Dispersion correction	-0.024038874	Eh

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