Allethrin_CONF63_octanol

Title:	Allethrin_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453373
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF63_octanol
O	0.432710	0.549748	-0.058047
O	-0.756796	0.323587	1.828146
O	4.647712	2.213510	-0.786937
C	-2.474059	-1.547850	-0.035278
C	-3.171165	-0.235054	0.154130
C	-1.720157	-0.252376	-0.286375
C	-2.179705	-2.382882	1.186127
C	-2.770856	-2.379897	-1.258872
C	-4.191028	0.277360	-0.782796
C	-0.667636	0.226007	0.627505
C	-5.382032	0.780273	-0.443590
C	1.589511	1.029547	0.634643
C	-6.313328	1.321766	-1.485870
C	-5.879051	0.883992	0.969064
C	2.295237	2.087307	-0.202271
C	2.599705	-0.081075	0.795139
C	3.801380	0.266626	0.309222
C	3.722894	1.601511	-0.296978
C	2.223906	-1.359272	1.445926
C	5.062443	-0.525699	0.294314
C	5.249574	-1.362717	-0.938997
C	4.367622	-1.541547	-1.914611
H	-3.310600	0.041756	1.193869
H	-1.535184	-0.033571	-1.332428
H	-1.268733	-2.970507	1.051998
H	-2.070147	-1.794309	2.094152
H	-2.998678	-3.085770	1.352377
H	-2.897079	-1.781833	-2.160527
H	-1.958843	-3.085365	-1.446505
H	-3.684586	-2.960313	-1.114528
H	-3.929451	0.256250	-1.836887
H	1.302102	1.418585	1.614056
H	-7.258810	0.772861	-1.494397
H	-6.566413	2.365442	-1.278783
H	-5.886636	1.273748	-2.487922
H	-5.673099	1.873506	1.387868
H	-6.962127	0.751773	1.008661
H	-5.437239	0.147156	1.638854
H	2.246358	3.085345	0.234310
H	1.871438	2.149591	-1.207392
H	1.477029	-1.891375	0.851168
H	1.778428	-1.181303	2.426592
H	3.077498	-2.022952	1.570142
H	5.917864	0.150943	0.384361
H	5.119022	-1.177072	1.171449
H	6.212176	-1.861131	-1.003647
H	4.602506	-2.170491	-2.764043
H	3.390282	-1.073247	-1.916067

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	1.431159
O1	C10	1.336245
O2	C10	1.207895
O3	C18	1.212391
C4	C7	1.508560
C4	C5	1.498421
C4	C8	1.509163
C4	C6	1.519760
C5	H23	1.084953
C5	C6	1.516499
C5	C9	1.476658
C6	H24	1.084582
C6	C10	1.473712
C7	H26	1.087626
C7	H25	1.092320
C7	H27	1.091974
C8	H29	1.091905
C8	H28	1.089309
C8	H30	1.092072
C9	C11	1.336590
C9	H31	1.086267
C11	C14	1.501125
C11	C13	1.498958
C12	C16	1.509878
C12	H32	1.092339
C12	C15	1.522278
C13	H35	1.090174
C13	H34	1.093708
C13	H33	1.093300
C14	H36	1.094053
C14	H37	1.091835
C14	H38	1.089378
C15	H39	1.090446
C15	C18	1.511017
C15	H40	1.092590
C16	C17	1.342026
C16	C19	1.482746
C17	C18	1.468181
C17	C20	1.489389
C19	H43	1.088357
C19	H42	1.091709
C19	H41	1.093021
C20	H45	1.094008
C20	C21	1.502223
C20	H44	1.094394
C21	H46	1.085909
C21	C22	1.327269
C22	H47	1.082717
C22	H48	1.083744

Solvation input


CPCM Dielectric	-0.02949683Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42958956	Eh
Nuclear Repulsion	1789.38149051	Eh
Electronic Energy	-2754.81108007	Eh
One Electron Energy	-4864.90091014	Eh
Two Electron Energy	2110.08983007	Eh
Potential Energy	-1926.41568629	Eh
Kinetic Energy	960.98609672	Eh
Virial Ratio	2.00462389
Dispersion correction	-0.022773824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.74275	21.26614	-1.47660
y	-11.81314	10.45473	-1.35841
z	-1.83079	2.05835	0.22756
μ [Debye]			5.13255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42958956	Eh
Final Single Point Energy	-965.45236338
CPCM Dielectric	-0.02949683	Eh
Nuclear Repulsion	1789.38149051	Eh
Dispersion correction	-0.022773824	Eh

Report data

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