Tetramethrin_RS_CONF56_gas

Title:	Tetramethrin_RS_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407903
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_CONF56_gas
O	0.691375	-0.720502	-0.245815
O	2.328884	-1.317787	1.147298
O	-1.902767	-2.613984	-1.571277
O	-1.840623	0.735371	1.510385
N	-1.539414	-1.093228	0.130362
C	4.285348	0.145032	-0.746892
C	3.624855	1.273679	-0.030180
C	2.775644	0.178404	-0.682388
C	4.863990	0.448107	-2.110720
C	5.089535	-0.884406	0.009412
C	3.686597	1.436451	1.443274
C	1.965228	-0.704875	0.180299
C	2.736389	2.009252	2.182682
C	-0.229760	-1.472189	0.531438
C	2.886487	2.158017	3.665644
C	1.448095	2.523589	1.617586
C	-3.480776	-0.845707	-1.082126
C	-3.464468	0.130285	-0.175221
C	-4.570582	-1.080239	-2.061695
C	-4.522340	1.156586	-0.003661
C	-5.806235	-0.274737	-1.653892
C	-5.445656	1.147366	-1.223352
C	-2.242269	-1.657528	-0.933631
C	-2.213354	0.022310	0.620394
H	3.584063	2.209162	-0.583050
H	2.271054	0.471700	-1.595931
H	5.882691	0.829266	-2.018317
H	4.899699	-0.450258	-2.729421
H	4.280261	1.197340	-2.647558
H	5.095928	-1.832904	-0.529843
H	6.124800	-0.546153	0.088961
H	4.717664	-1.080768	1.009643
H	4.581289	1.075569	1.940087
H	-0.103871	-1.264965	1.593681
H	-0.096142	-2.540030	0.356408
H	2.817327	3.206505	3.966075
H	2.087275	1.629216	4.190578
H	3.838286	1.767044	4.022595
H	0.595813	1.981011	2.033126
H	1.303538	3.574669	1.880098
H	1.391927	2.439611	0.534238
H	-4.227907	-0.788381	-3.059784
H	-4.798488	-2.146289	-2.128738
H	-5.085448	0.945948	0.911475
H	-4.074332	2.141461	0.146323
H	-6.518359	-0.247159	-2.479839
H	-6.309570	-0.784536	-0.827248
H	-6.351651	1.714500	-1.005028
H	-4.950485	1.661473	-2.052186

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	1.420438
O1	C12	1.343324
O2	C12	1.201247
O3	C23	1.198608
O4	C24	1.199778
N5	C14	1.421150
N5	C23	1.394461
N5	C24	1.392391
C6	C9	1.512186
C6	C8	1.511450
C6	C10	1.509455
C6	C7	1.491231
C7	C11	1.483703
C7	H25	1.087409
C7	C8	1.531719
C8	H26	1.084064
C8	C12	1.476883
C9	H27	1.091592
C9	H28	1.091387
C9	H29	1.091002
C10	H30	1.091094
C10	H32	1.085038
C10	H31	1.092024
C11	H33	1.085142
C11	C13	1.333312
C13	C16	1.497858
C13	C15	1.497944
C14	H34	1.089564
C14	H35	1.090309
C15	H36	1.092872
C15	H38	1.089126
C15	H37	1.092669
C16	H40	1.092968
C16	H41	1.088049
C16	H39	1.092451
C17	C23	1.488289
C17	C19	1.483994
C17	C18	1.332405
C18	C20	1.483853
C18	C24	1.486589
C19	C21	1.530351
C19	H42	1.094892
C19	H43	1.092199
C20	H45	1.092330
C20	H44	1.094958
C20	C22	1.529785
C21	C22	1.528973
C21	H46	1.090903
C21	H47	1.093884
C22	H49	1.093831
C22	H48	1.090932

Total SCF energy

	Value	Units
Total Energy	-1094.85237487	Eh
Nuclear Repulsion	2106.87757011	Eh
Electronic Energy	-3201.72994498	Eh
One Electron Energy	-5675.81083047	Eh
Two Electron Energy	2474.08088549	Eh
Potential Energy	-2184.95151157	Eh
Kinetic Energy	1090.09913671	Eh
Virial Ratio	2.00436037
Dispersion correction	-0.024060722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.64445	-11.97325	-1.32880
y	13.74433	-12.93191	0.81242
z	0.19613	-0.92545	-0.72932
μ [Debye]			4.37134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85237487	Eh
Final Single Point Energy	-1094.87643559
Nuclear Repulsion	2106.87757011	Eh
Dispersion correction	-0.024060722	Eh

Report data

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