Tetramethrin_1R_CONF95_gas

Title:	Tetramethrin_1R_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464017
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_1R_CONF95_gas
O	0.420181	1.037873	-0.025656
O	1.779906	1.270926	-1.795680
O	-2.652152	2.355881	1.369608
O	-1.661857	-0.567960	-1.972625
N	-1.853799	1.125505	-0.415821
C	2.677413	-1.556840	-0.626686
C	3.758420	-0.532064	-0.525392
C	2.380304	-0.198919	-0.007208
C	2.125676	-1.906805	-1.987428
C	2.675598	-2.720118	0.335385
C	4.907337	-0.688777	0.403664
C	1.535898	0.774761	-0.729462
C	5.547023	0.309423	1.014335
C	-0.611707	1.782460	-0.651325
C	6.731144	0.053843	1.896848
C	5.159720	1.748433	0.864065
C	-3.822093	0.407524	0.537174
C	-3.532348	-0.449333	-0.441489
C	-5.031989	0.343915	1.394946
C	-4.355410	-1.624469	-0.821236
C	-6.050262	-0.611792	0.769477
C	-5.392181	-1.898463	0.270504
C	-2.746385	1.434122	0.608609
C	-2.252663	-0.033972	-1.075759
H	3.993967	-0.040828	-1.466594
H	2.241298	-0.208786	1.068137
H	1.079188	-2.209392	-1.922170
H	2.688790	-2.742161	-2.407202
H	2.187533	-1.081588	-2.692978
H	3.303609	-3.531428	-0.038963
H	1.665146	-3.114689	0.453793
H	3.042419	-2.446160	1.324511
H	5.271271	-1.700649	0.558267
H	-0.433319	1.866797	-1.722147
H	-0.660866	2.776761	-0.209032
H	7.624443	0.546611	1.504733
H	6.950102	-1.009191	1.991992
H	6.569091	0.456086	2.900067
H	5.996057	2.331471	0.470400
H	4.908268	2.186226	1.833352
H	4.311882	1.894368	0.198307
H	-4.748527	0.007157	2.397355
H	-5.456692	1.341267	1.527930
H	-4.843826	-1.429388	-1.781462
H	-3.717819	-2.495710	-0.987756
H	-6.830792	-0.846506	1.494496
H	-6.545281	-0.111347	-0.067821
H	-6.150754	-2.586602	-0.105291
H	-4.905351	-2.403414	1.109872

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	1.345138
O1	C14	1.417979
O2	C12	1.201058
O3	C23	1.199016
O4	C24	1.199401
N5	C24	1.392479
N5	C14	1.424726
N5	C23	1.393345
C6	C10	1.509569
C6	C9	1.509473
C6	C7	1.492984
C6	C8	1.521833
C7	C11	1.485838
C7	H25	1.087500
C7	C8	1.509538
C8	C12	1.477405
C8	H26	1.084337
C9	H28	1.091388
C9	H29	1.087479
C9	H27	1.091309
C10	H32	1.089945
C10	H31	1.091201
C10	H30	1.092135
C11	H33	1.086386
C11	C13	1.333612
C13	C16	1.497777
C13	C15	1.498764
C14	H34	1.088850
C14	H35	1.089346
C15	H38	1.092936
C15	H36	1.092958
C15	H37	1.089512
C16	H40	1.092890
C16	H39	1.092870
C16	H41	1.087824
C17	C23	1.488675
C17	C19	1.484475
C17	C18	1.332643
C18	C24	1.487420
C18	C20	1.484110
C19	H42	1.094797
C19	H43	1.092139
C19	C21	1.530185
C20	H44	1.094825
C20	H45	1.092388
C20	C22	1.530315
C21	C22	1.528910
C21	H47	1.093872
C21	H46	1.090858
C22	H48	1.090958
C22	H49	1.093854

Total SCF energy

	Value	Units
Total Energy	-1094.85445013	Eh
Nuclear Repulsion	2075.60697886	Eh
Electronic Energy	-3170.46142899	Eh
One Electron Energy	-5613.13094821	Eh
Two Electron Energy	2442.66951922	Eh
Potential Energy	-2184.94500787	Eh
Kinetic Energy	1090.09055773	Eh
Virial Ratio	2.00437018
Dispersion correction	-0.023151397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.24537	-17.33838	-1.09301
y	-13.73920	12.82484	-0.91437
z	6.78761	-6.06429	0.72332
μ [Debye]			4.06205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85445013	Eh
Final Single Point Energy	-1094.87760153
Nuclear Repulsion	2075.60697886	Eh
Dispersion correction	-0.023151397	Eh

Report data

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