Tetramethrin_RS_CONF319_gas

Title:	Tetramethrin_RS_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414729
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_CONF319_gas
O	1.220005	-1.344170	-0.489589
O	2.768602	-2.775862	-1.205289
O	-1.234201	-2.416393	1.727114
O	-1.311786	-0.294833	-2.293998
N	-1.033911	-1.642276	-0.440000
C	3.442016	0.262279	0.764602
C	3.208437	0.850557	-0.592320
C	3.469230	-0.641062	-0.456276
C	4.793191	0.500404	1.399914
C	2.327367	0.187392	1.780673
C	1.906146	1.400164	-1.054728
C	2.479370	-1.698962	-0.755267
C	1.336487	2.509059	-0.581960
C	0.189117	-2.269209	-0.802994
C	0.037498	3.010434	-1.139421
C	1.919157	3.344498	0.516879
C	-2.640248	-0.641317	0.873157
C	-2.665289	-0.022625	-0.307348
C	-3.515995	-0.314156	2.025932
C	-3.588235	1.079602	-0.674956
C	-4.179634	1.043979	1.789627
C	-4.708972	1.177928	0.361559
C	-1.577202	-1.681284	0.844857
C	-1.616581	-0.614370	-1.178470
H	4.067407	1.371341	-1.011451
H	4.457388	-0.966976	-0.759098
H	4.798810	1.444095	1.949948
H	5.039390	-0.295028	2.105494
H	5.592972	0.546168	0.659681
H	2.386442	-0.737004	2.357310
H	2.426757	1.015756	2.484699
H	1.337446	0.251882	1.340787
H	1.413352	0.885544	-1.872053
H	0.302300	-3.193367	-0.236884
H	0.186498	-2.496758	-1.868815
H	-0.348102	2.364452	-1.926764
H	-0.721019	3.076032	-0.353415
H	0.145150	4.018095	-1.548756
H	1.247564	3.380849	1.378559
H	2.886041	2.983144	0.861133
H	2.049803	4.377238	0.183431
H	-4.269980	-1.098969	2.145239
H	-2.938223	-0.316326	2.952761
H	-3.023788	2.016486	-0.728934
H	-3.990290	0.921290	-1.678092
H	-4.990097	1.189094	2.505263
H	-3.451045	1.837295	1.980885
H	-5.237513	2.125083	0.244527
H	-5.442895	0.388989	0.173373

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	1.420088
O1	C12	1.335089
O2	C12	1.202451
O3	C23	1.198504
O4	C24	1.199753
N5	C14	1.421481
N5	C23	1.395544
N5	C24	1.393353
C6	C9	1.511952
C6	C10	1.510116
C6	C8	1.518983
C6	C7	1.497287
C7	C11	1.487229
C7	H25	1.088447
C7	C8	1.520345
C8	H26	1.083687
C8	C12	1.479314
C9	H29	1.090729
C9	H28	1.091407
C9	H27	1.092301
C10	H30	1.091104
C10	H32	1.085174
C10	H31	1.091658
C11	C13	1.333293
C11	H33	1.084297
C13	C16	1.498302
C13	C15	1.499837
C14	H34	1.089660
C14	H35	1.089844
C15	H37	1.094284
C15	H36	1.088985
C15	H38	1.092943
C16	H41	1.093073
C16	H39	1.093092
C16	H40	1.088096
C17	C23	1.487414
C17	C19	1.484203
C17	C18	1.333041
C18	C24	1.486205
C18	C20	1.483870
C19	H43	1.092171
C19	H42	1.094833
C19	C21	1.529963
C20	H45	1.092242
C20	H44	1.095110
C20	C22	1.529733
C21	C22	1.528895
C21	H47	1.093971
C21	H46	1.090891
C22	H48	1.090942
C22	H49	1.093838

Total SCF energy

	Value	Units
Total Energy	-1094.84870825	Eh
Nuclear Repulsion	2209.93265427	Eh
Electronic Energy	-3304.78136252	Eh
One Electron Energy	-5881.33947580	Eh
Two Electron Energy	2576.55811329	Eh
Potential Energy	-2184.95086394	Eh
Kinetic Energy	1090.10215569	Eh
Virial Ratio	2.00435423
Dispersion correction	-0.027982342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.28152	-3.51575	-1.23424
y	24.64261	-23.03949	1.60312
z	10.39806	-9.58677	0.81129
μ [Debye]			5.54061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84870825	Eh
Final Single Point Energy	-1094.87669059
Nuclear Repulsion	2209.93265427	Eh
Dispersion correction	-0.027982342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License