Tetramethrin_RR_CONF84_gas

Title:	Tetramethrin_RR_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464206
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF84_gas
O	-0.436562	1.718502	1.235582
O	-0.467083	1.370390	-0.974815
O	2.557139	2.314106	-1.225082
O	1.786152	-0.033052	2.600737
N	1.864981	1.387608	0.782042
C	-3.519820	0.854320	-0.478922
C	-2.793669	-0.452062	-0.552965
C	-2.290211	0.618793	0.383749
C	-3.467687	1.786193	-1.664230
C	-4.832696	0.907793	0.263549
C	-3.343841	-1.713428	0.006714
C	-0.991534	1.263379	0.100630
C	-4.201739	-2.512939	-0.627822
C	0.845724	2.312271	1.159290
C	-4.679471	-3.793365	-0.014074
C	-4.744334	-2.213589	-1.991841
C	3.428912	0.208497	-0.426238
C	3.212125	-0.475886	0.695769
C	4.369860	-0.190652	-1.501715
C	3.881803	-1.749084	1.061703
C	4.771439	-1.654442	-1.310927
C	5.090724	-1.971595	0.150385
C	2.587471	1.435297	-0.413132
C	2.212343	0.258033	1.517635
H	-2.179563	-0.567927	-1.442626
H	-2.494161	0.471636	1.438849
H	-3.578773	2.825763	-1.350453
H	-2.542511	1.704112	-2.228080
H	-4.294190	1.560028	-2.340855
H	-5.040317	1.923997	0.603141
H	-5.651748	0.601513	-0.390193
H	-4.850176	0.251991	1.133002
H	-2.996028	-2.005882	0.993265
H	1.029751	2.687984	2.163507
H	0.868227	3.138491	0.447316
H	-5.768234	-3.802587	0.078770
H	-4.413598	-4.650541	-0.637767
H	-4.255819	-3.956781	0.976014
H	-5.836996	-2.219279	-1.983583
H	-4.418376	-1.248432	-2.375000
H	-4.437597	-2.979741	-2.708570
H	3.915482	-0.030274	-2.481833
H	5.249540	0.460750	-1.472482
H	4.177084	-1.735746	2.113275
H	3.166798	-2.572808	0.966290
H	3.953879	-2.297494	-1.649533
H	5.630199	-1.887534	-1.942303
H	5.914896	-1.335118	0.485904
H	5.438394	-3.001621	0.242700

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	1.342850
O1	C14	1.415146
O2	C12	1.201284
O3	C23	1.196866
O4	C24	1.199783
N5	C24	1.392012
N5	C14	1.426956
N5	C23	1.397393
C6	C7	1.496466
C6	C9	1.508662
C6	C10	1.509227
C6	C8	1.520399
C7	C8	1.509183
C7	C11	1.485589
C7	H25	1.087220
C8	C12	1.477230
C8	H26	1.084660
C9	H28	1.086561
C9	H27	1.091559
C9	H29	1.091824
C10	H31	1.091802
C10	H30	1.091375
C10	H32	1.089188
C11	C13	1.333358
C11	H33	1.086180
C13	C15	1.498134
C13	C16	1.498188
C14	H35	1.090895
C14	H34	1.087878
C15	H38	1.089247
C15	H36	1.092753
C15	H37	1.092901
C16	H40	1.088388
C16	H39	1.092708
C16	H41	1.093059
C17	C23	1.487694
C17	C19	1.483696
C17	C18	1.332020
C18	C20	1.484389
C18	C24	1.487839
C19	H42	1.092159
C19	C21	1.529819
C19	H43	1.094996
C20	H44	1.092324
C20	H45	1.094923
C20	C22	1.530197
C21	C22	1.529039
C21	H46	1.093880
C21	H47	1.091071
C22	H48	1.094045
C22	H49	1.091032

Total SCF energy

	Value	Units
Total Energy	-1094.85265600	Eh
Nuclear Repulsion	2100.69750342	Eh
Electronic Energy	-3195.55015942	Eh
One Electron Energy	-5663.56730192	Eh
Two Electron Energy	2468.01714250	Eh
Potential Energy	-2184.95626161	Eh
Kinetic Energy	1090.10360561	Eh
Virial Ratio	2.00435651
Dispersion correction	-0.023584299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.18394	22.29823	0.11429
y	-17.52863	16.58332	-0.94530
z	-9.34825	9.28590	-0.06234
μ [Debye]			2.42545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.852656	Eh
Final Single Point Energy	-1094.8762403
Nuclear Repulsion	2100.69750342	Eh
Dispersion correction	-0.023584299	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License