Tetramethrin_RS_CONF95_gas

Title:	Tetramethrin_RS_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406642
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_CONF95_gas
O	0.969551	-1.847704	0.137460
O	2.137861	-0.809177	1.750121
O	-1.117552	0.406160	1.979549
O	-1.998272	-2.865329	-1.060959
N	-1.273128	-1.460223	0.622627
C	4.252647	-0.150970	-0.403268
C	3.139387	0.779670	-0.752051
C	2.859875	-0.715159	-0.538577
C	5.193459	-0.531085	-1.524783
C	4.951064	-0.057110	0.931844
C	2.618599	1.801037	0.187019
C	2.000178	-1.103353	0.597467
C	1.426555	2.387887	0.074858
C	-0.094392	-2.163976	1.014149
C	0.977599	3.439315	1.041313
C	0.449618	2.050686	-1.013187
C	-2.816644	0.211707	0.270430
C	-3.074524	-0.743764	-0.621727
C	-3.590235	1.469282	0.421797
C	-4.162821	-0.700057	-1.629798
C	-4.908770	1.355261	-0.346030
C	-4.713908	0.724312	-1.725304
C	-1.644054	-0.199765	1.089232
C	-2.089607	-1.843751	-0.439680
H	3.084920	1.063361	-1.799704
H	2.661771	-1.278006	-1.443671
H	4.683581	-0.586822	-2.487768
H	5.995440	0.203268	-1.618971
H	5.652184	-1.503326	-1.336972
H	4.299091	0.231520	1.749488
H	5.394816	-1.018710	1.194179
H	5.761894	0.671030	0.864739
H	3.262789	2.097733	1.006997
H	0.146948	-1.910181	2.045046
H	-0.280420	-3.232363	0.925090
H	0.698218	4.360668	0.523452
H	0.096739	3.099983	1.591175
H	1.751855	3.683451	1.767078
H	0.628468	1.071043	-1.454717
H	-0.572825	2.060969	-0.630274
H	0.486067	2.790810	-1.817587
H	-3.765270	1.683003	1.478485
H	-2.994718	2.308537	0.046097
H	-3.796245	-1.047326	-2.598359
H	-4.951174	-1.403628	-1.343196
H	-5.609374	0.746983	0.233319
H	-5.364590	2.341453	-0.445271
H	-4.021485	1.338402	-2.308435
H	-5.658067	0.719600	-2.271884

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	1.351983
O1	C14	1.414421
O2	C12	1.197542
O3	C23	1.198755
O4	C24	1.199146
N5	C23	1.394296
N5	C14	1.427577
N5	C24	1.393638
C6	C10	1.509675
C6	C9	1.512419
C6	C8	1.508785
C6	C7	1.492343
C7	C11	1.481979
C7	H25	1.086749
C7	C8	1.535647
C8	H26	1.084084
C8	C12	1.476607
C9	H28	1.091476
C9	H29	1.091308
C9	H27	1.091065
C10	H30	1.084858
C10	H31	1.091059
C10	H32	1.091850
C11	H33	1.084146
C11	C13	1.333395
C13	C16	1.500651
C13	C15	1.497030
C14	H35	1.088112
C14	H34	1.088763
C15	H38	1.088949
C15	H36	1.093218
C15	H37	1.092432
C16	H41	1.093696
C16	H39	1.089328
C16	H40	1.091841
C17	C23	1.488191
C17	C18	1.332431
C17	C19	1.484200
C18	C24	1.487674
C18	C20	1.484085
C19	C21	1.530063
C19	H43	1.095509
C19	H42	1.092201
C20	H44	1.092284
C20	H45	1.094830
C20	C22	1.530244
C21	H46	1.093843
C21	C22	1.529204
C21	H47	1.090961
C22	H48	1.093891
C22	H49	1.090967

Total SCF energy

	Value	Units
Total Energy	-1094.84930263	Eh
Nuclear Repulsion	2185.94718515	Eh
Electronic Energy	-3280.79648779	Eh
One Electron Energy	-5833.93660539	Eh
Two Electron Energy	2553.14011760	Eh
Potential Energy	-2184.94472141	Eh
Kinetic Energy	1090.09541877	Eh
Virial Ratio	2.00436098
Dispersion correction	-0.026778522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.18652	-8.19747	-1.01095
y	18.07906	-17.39193	0.68713
z	-7.93797	7.00342	-0.93455
μ [Debye]			3.91102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84930263	Eh
Final Single Point Energy	-1094.87608116
Nuclear Repulsion	2185.94718515	Eh
Dispersion correction	-0.026778522	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License