Tetramethrin_RR_CONF86_gas

Title:	Tetramethrin_RR_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414973
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_RR_CONF86_gas
O	-0.492136	1.668825	1.182876
O	-0.604211	1.247785	-1.012524
O	2.401922	2.118366	-1.408260
O	1.850921	0.056406	2.612476
N	1.799322	1.316734	0.679381
C	-3.674706	1.088189	-0.368777
C	-3.107226	-0.287083	-0.552034
C	-2.439438	0.672311	0.411201
C	-3.565685	2.062763	-1.516003
C	-4.935573	1.277465	0.440434
C	-3.771889	-1.498834	-0.039731
C	-1.102916	1.208297	0.079586
C	-3.954443	-2.647789	-0.694838
C	0.788526	2.255382	1.039372
C	-4.663804	-3.797730	-0.043388
C	-3.497479	-2.917294	-2.096593
C	3.355575	0.094855	-0.495622
C	3.211593	-0.498821	0.688342
C	4.279646	-0.351836	-1.567578
C	3.936592	-1.718312	1.125559
C	5.278516	-1.359420	-0.995207
C	4.597395	-2.381769	-0.084234
C	2.477933	1.295749	-0.542117
C	2.221201	0.268094	1.491003
H	-2.556771	-0.407695	-1.478270
H	-2.601262	0.495068	1.468733
H	-4.446890	1.974134	-2.154089
H	-3.526474	3.091680	-1.152172
H	-2.688866	1.892916	-2.135348
H	-4.987358	0.628273	1.313267
H	-5.006509	2.306810	0.795825
H	-5.815845	1.075521	-0.172233
H	-4.151646	-1.440424	0.976036
H	1.002181	2.679927	2.017867
H	0.786271	3.045265	0.287102
H	-5.549739	-4.087436	-0.614229
H	-4.021796	-4.681115	0.002668
H	-4.982490	-3.563476	0.971649
H	-4.349440	-3.155693	-2.738101
H	-2.966585	-2.086053	-2.554156
H	-2.836496	-3.787019	-2.124167
H	3.698877	-0.799332	-2.380638
H	4.791192	0.506368	-2.008905
H	4.685964	-1.444242	1.875440
H	3.253887	-2.406345	1.629182
H	5.797934	-1.868416	-1.808464
H	6.043608	-0.822846	-0.426449
H	5.321537	-3.125332	0.252135
H	3.838289	-2.924202	-0.655221

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	1.342530
O1	C14	1.415888
O2	C12	1.201237
O3	C23	1.196946
O4	C24	1.199842
N5	C24	1.391531
N5	C14	1.425609
N5	C23	1.397502
C6	C7	1.498996
C6	C9	1.509241
C6	C10	1.510110
C6	C8	1.518949
C7	C8	1.514661
C7	C11	1.473965
C7	H25	1.084187
C8	C12	1.477681
C8	H26	1.084424
C9	H28	1.092053
C9	H29	1.086852
C9	H27	1.091573
C10	H32	1.091339
C10	H31	1.091277
C10	H30	1.089022
C11	H33	1.086006
C11	C13	1.335136
C13	C16	1.498788
C13	C15	1.499981
C14	H35	1.090793
C14	H34	1.087814
C15	H36	1.093010
C15	H38	1.089374
C15	H37	1.093007
C16	H40	1.087278
C16	H39	1.092796
C16	H41	1.092740
C17	C23	1.488141
C17	C19	1.484092
C17	C18	1.332274
C18	C20	1.484567
C18	C24	1.487716
C19	C21	1.529894
C19	H42	1.094811
C19	H43	1.092228
C20	C22	1.529848
C20	H44	1.094986
C20	H45	1.092297
C21	C22	1.529377
C21	H47	1.093967
C21	H46	1.090990
C22	H48	1.091060
C22	H49	1.093847

Total SCF energy

	Value	Units
Total Energy	-1094.85383187	Eh
Nuclear Repulsion	2092.80806335	Eh
Electronic Energy	-3187.66189522	Eh
One Electron Energy	-5647.74656944	Eh
Two Electron Energy	2460.08467422	Eh
Potential Energy	-2184.95004267	Eh
Kinetic Energy	1090.09621080	Eh
Virial Ratio	2.00436440
Dispersion correction	-0.022472368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.85585	20.08493	0.22908
y	-17.22213	16.37152	-0.85061
z	-8.41115	8.38659	-0.02456
μ [Debye]			2.23998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85383187	Eh
Final Single Point Energy	-1094.87630424
Nuclear Repulsion	2092.80806335	Eh
Dispersion correction	-0.022472368	Eh

Report data

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