Tetramethrin_RR_CONF168_gas

Title:	Tetramethrin_RR_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464180
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_CONF168_gas
O	-0.112766	0.827228	-0.044870
O	-1.575439	2.158881	-1.080280
O	2.445199	0.022089	-2.151106
O	2.492062	1.634487	2.105169
N	2.165907	1.069741	-0.111850
C	-3.680214	0.420212	0.473880
C	-3.563883	-0.079511	-0.931494
C	-2.312199	0.096075	-0.107682
C	-4.109130	1.848713	0.701168
C	-4.162050	-0.524898	1.547700
C	-3.974837	-1.446367	-1.345803
C	-1.340285	1.146251	-0.474619
C	-5.234128	-1.845169	-1.529129
C	0.935535	1.732947	-0.363550
C	-5.553804	-3.237672	-1.981161
C	-6.420201	-0.955791	-1.314526
C	3.944366	-0.379648	-0.294984
C	3.957200	0.091313	0.951623
C	4.935389	-1.328863	-0.860013
C	4.953433	-0.272331	1.990053
C	6.149907	-1.409495	0.066845
C	5.739487	-1.504646	1.536728
C	2.787945	0.212627	-1.018257
C	2.811279	1.025489	1.122943
H	-3.693294	0.691054	-1.688234
H	-1.860924	-0.811344	0.279150
H	-3.769508	2.523880	-0.079544
H	-5.199498	1.899296	0.735190
H	-3.735848	2.222947	1.656182
H	-3.780321	-0.220266	2.523509
H	-5.252410	-0.519003	1.601732
H	-3.851429	-1.553143	1.369251
H	-3.176512	-2.158024	-1.536134
H	0.872445	2.623498	0.262324
H	0.891028	2.026077	-1.411999
H	-4.656477	-3.838947	-2.122177
H	-6.192241	-3.749221	-1.256513
H	-6.102011	-3.227858	-2.926452
H	-7.099823	-1.387191	-0.575301
H	-6.146524	0.042052	-0.977044
H	-6.995351	-0.851110	-2.237986
H	4.468201	-2.312250	-0.975696
H	5.225622	-1.020284	-1.866741
H	5.624906	0.575592	2.160215
H	4.456645	-0.451035	2.946284
H	6.767331	-2.266387	-0.206347
H	6.771088	-0.520880	-0.078073
H	6.621408	-1.632067	2.166027
H	5.123217	-2.396586	1.681642

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	1.421555
O1	C12	1.339128
O2	C12	1.203138
O3	C23	1.198802
O4	C24	1.198977
N5	C14	1.420215
N5	C23	1.393969
N5	C24	1.393979
C6	C10	1.509466
C6	C9	1.508723
C6	C8	1.521428
C6	C7	1.496106
C7	H25	1.087738
C7	C8	1.508711
C7	C11	1.486213
C8	H26	1.084757
C8	C12	1.477203
C9	H29	1.091532
C9	H28	1.092071
C9	H27	1.086602
C10	H31	1.091714
C10	H30	1.091202
C10	H32	1.088861
C11	C13	1.333591
C11	H33	1.086280
C13	C15	1.498529
C13	C16	1.497938
C14	H35	1.089565
C14	H34	1.090312
C15	H38	1.092796
C15	H36	1.089318
C15	H37	1.092886
C16	H39	1.092907
C16	H41	1.092947
C16	H40	1.088340
C17	C19	1.484046
C17	C23	1.487018
C17	C18	1.332666
C18	C24	1.488345
C18	C20	1.484269
C19	C21	1.529909
C19	H43	1.092226
C19	H42	1.094850
C20	H45	1.092296
C20	C22	1.530354
C20	H44	1.094899
C21	C22	1.529070
C21	H47	1.093848
C21	H46	1.090922
C22	H49	1.093776
C22	H48	1.090889

Total SCF energy

	Value	Units
Total Energy	-1094.85578791	Eh
Nuclear Repulsion	2033.60353614	Eh
Electronic Energy	-3128.45932405	Eh
One Electron Energy	-5528.99953067	Eh
Two Electron Energy	2400.54020662	Eh
Potential Energy	-2184.95174481	Eh
Kinetic Energy	1090.09595690	Eh
Virial Ratio	2.00436643
Dispersion correction	-0.022551627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.65399	24.40375	0.74977
y	-14.93165	13.69418	-1.23747
z	2.50048	-1.95909	0.54139
μ [Debye]			3.92672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85578791	Eh
Final Single Point Energy	-1094.87833954
Nuclear Repulsion	2033.60353614	Eh
Dispersion correction	-0.022551627	Eh

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