Tetramethrin_1R_CONF135_octanol

Title:	Tetramethrin_1R_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415151
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_1R_CONF135_octanol
O	0.284505	1.363833	-0.785902
O	1.348734	2.014786	1.079783
O	-1.585737	0.321944	1.638876
O	-2.938424	1.617745	-2.499389
N	-2.004640	1.269829	-0.417200
C	3.782037	0.731885	-0.481462
C	3.342372	-0.152842	0.645287
C	2.315165	0.350890	-0.341750
C	4.245058	2.131545	-0.164433
C	4.507093	0.116127	-1.653143
C	3.653456	-1.601537	0.686716
C	1.299343	1.326019	0.091436
C	4.518505	-2.184040	1.522043
C	-0.872564	2.133576	-0.486813
C	4.743568	-3.665597	1.493053
C	5.329760	-1.442782	2.539843
C	-3.452906	-0.386234	0.266099
C	-3.849751	-0.000768	-0.947463
C	-4.118094	-1.422506	1.092892
C	-5.016584	-0.551215	-1.679168
C	-5.505392	-1.717822	0.519855
C	-5.480865	-1.843234	-1.003234
C	-2.249374	0.398022	0.637004
C	-2.922333	1.050071	-1.437975
H	3.311519	0.345504	1.609390
H	1.963283	-0.363871	-1.077981
H	4.024025	2.815457	-0.986787
H	5.327502	2.133981	-0.020615
H	3.798796	2.538553	0.740552
H	4.120745	-0.867905	-1.917217
H	5.569975	0.003811	-1.428276
H	4.422139	0.752612	-2.536188
H	3.127750	-2.231504	-0.025282
H	-1.024333	2.847113	-1.294194
H	-0.759569	2.677880	0.448597
H	4.120935	-4.163290	0.749447
H	4.528050	-4.114862	2.466429
H	5.787817	-3.900784	1.270204
H	5.188020	-0.363820	2.509159
H	6.395399	-1.638488	2.394169
H	5.091741	-1.783450	3.551230
H	-3.500347	-2.326500	1.102596
H	-4.186287	-1.095225	2.133180
H	-5.819545	0.193223	-1.687007
H	-4.761385	-0.727990	-2.726782
H	-5.896279	-2.634403	0.963998
H	-6.190848	-0.915080	0.806783
H	-6.472141	-2.111114	-1.371729
H	-4.810149	-2.658747	-1.288477

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	1.421537
O1	C12	1.342031
O2	C12	1.205682
O3	C23	1.204138
O4	C24	1.203791
N5	C14	1.425658
N5	C23	1.389708
N5	C24	1.390121
C6	C8	1.521969
C6	C10	1.509205
C6	C7	1.498536
C6	C9	1.507960
C7	C8	1.511007
C7	H25	1.085723
C7	C11	1.482298
C8	H26	1.084777
C8	C12	1.473235
C9	H29	1.088027
C9	H28	1.091959
C9	H27	1.092180
C10	H32	1.091833
C10	H31	1.092199
C10	H30	1.089642
C11	H33	1.086355
C11	C13	1.336185
C13	C15	1.498835
C13	C16	1.497837
C14	H35	1.088130
C14	H34	1.088133
C15	H37	1.093503
C15	H38	1.093357
C15	H36	1.090101
C16	H39	1.088665
C16	H41	1.093440
C16	H40	1.093210
C17	C18	1.333718
C17	C19	1.483213
C17	C23	1.483616
C18	C24	1.484914
C18	C20	1.483200
C19	C21	1.529764
C19	H43	1.092686
C19	H42	1.094948
C20	C22	1.530280
C20	H45	1.092644
C20	H44	1.094987
C21	H47	1.093879
C21	H46	1.090952
C21	C22	1.528440
C22	H49	1.093748
C22	H48	1.090952

Solvation input


CPCM Dielectric	-0.03183504Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87949885	Eh
Nuclear Repulsion	2055.84519529	Eh
Electronic Energy	-3150.72469414	Eh
One Electron Energy	-5574.07913309	Eh
Two Electron Energy	2423.35443894	Eh
Potential Energy	-2184.91551582	Eh
Kinetic Energy	1090.03601696	Eh
Virial Ratio	2.00444341
Dispersion correction	-0.022265981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.82484	-22.67459	-0.84975
y	-16.72136	15.19332	-1.52804
z	3.74072	-4.29533	-0.55461
μ [Debye]			4.66238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87949885	Eh
Final Single Point Energy	-1094.90176484
CPCM Dielectric	-0.03183504	Eh
Nuclear Repulsion	2055.84519529	Eh
Dispersion correction	-0.022265981	Eh

Report data

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