Allethrin_CONF310_octanol

Title:	Allethrin_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453356
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_CONF310_octanol
O	-0.070711	0.315340	0.506020
O	-0.642785	1.152668	2.493118
O	4.288677	1.776641	-0.174301
C	-2.798373	1.857151	-0.152828
C	-2.740515	0.409530	-0.521673
C	-2.339979	0.834533	0.873297
C	-1.794274	2.800891	-0.768870
C	-4.134136	2.502574	0.123955
C	-3.956481	-0.414868	-0.746759
C	-0.952165	0.794086	1.380641
C	-3.994249	-1.747346	-0.660982
C	1.290157	0.181839	0.920637
C	-5.241058	-2.517732	-0.970680
C	-2.811109	-2.578392	-0.269538
C	2.101346	1.468640	0.838633
C	1.954161	-0.766179	-0.040456
C	3.094340	-0.260070	-0.532738
C	3.308589	1.087297	0.009843
C	1.366138	-2.102912	-0.298429
C	4.077063	-0.917043	-1.438892
C	5.128962	-1.723998	-0.734109
C	5.197920	-1.968731	0.568494
H	-1.902632	0.151553	-1.163476
H	-3.058524	0.648435	1.664941
H	-0.858640	2.311968	-1.038287
H	-2.204004	3.235735	-1.683022
H	-1.560854	3.624759	-0.091130
H	-4.833677	1.825799	0.615053
H	-4.011202	3.371728	0.773163
H	-4.598827	2.847406	-0.802362
H	-4.861490	0.108223	-1.042945
H	1.320229	-0.245319	1.927654
H	-6.069102	-1.867186	-1.252650
H	-5.072865	-3.221294	-1.790749
H	-5.558791	-3.116136	-0.112641
H	-1.954998	-1.985383	0.048221
H	-3.068615	-3.254950	0.549504
H	-2.488976	-3.212216	-1.100572
H	2.398355	1.858196	1.812454
H	1.549556	2.260140	0.324372
H	2.064149	-2.767939	-0.803644
H	0.471284	-2.021255	-0.920221
H	1.057334	-2.575908	0.635986
H	3.561078	-1.566508	-2.152383
H	4.574483	-0.158964	-2.051501
H	5.889682	-2.140804	-1.387516
H	5.997917	-2.573165	0.976839
H	4.473514	-1.584079	1.276808

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	1.428878
O1	C10	1.330835
O2	C10	1.209091
O3	C18	1.212302
C4	C5	1.494992
C4	C8	1.509120
C4	C7	1.509426
C4	C6	1.519475
C5	C6	1.512282
C5	C9	1.486226
C5	H23	1.086513
C6	H24	1.085191
C6	C10	1.478195
C7	H25	1.089515
C7	H26	1.092081
C7	H27	1.092051
C8	H29	1.091793
C8	H28	1.090211
C8	H30	1.092204
C9	C11	1.335770
C9	H31	1.086458
C11	C14	1.497894
C11	C13	1.497979
C12	C16	1.504440
C12	H32	1.094281
C12	C15	1.523355
C13	H33	1.090126
C13	H34	1.093527
C13	H35	1.093285
C14	H37	1.093101
C14	H36	1.088833
C14	H38	1.093673
C15	H39	1.090090
C15	C18	1.513192
C15	H40	1.093348
C16	C17	1.341080
C16	C19	1.482962
C17	C18	1.468228
C17	C20	1.489454
C19	H43	1.091887
C19	H42	1.092729
C19	H41	1.088450
C20	C21	1.501462
C20	H44	1.094127
C20	H45	1.094258
C21	C22	1.327187
C21	H46	1.085985
C22	H48	1.083711
C22	H47	1.082627

Solvation input


CPCM Dielectric	-0.03131957Eh
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	-965.42609821	Eh
Nuclear Repulsion	1830.21571127	Eh
Electronic Energy	-2795.64180948	Eh
One Electron Energy	-4946.12550418	Eh
Two Electron Energy	2150.48369469	Eh
Potential Energy	-1926.41803046	Eh
Kinetic Energy	960.99193225	Eh
Virial Ratio	2.00461416
Dispersion correction	-0.024672729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.48082	15.72233	-1.75849
y	-9.78377	7.94648	-1.83729
z	-7.07655	5.94163	-1.13492
μ [Debye]			7.07879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42609821	Eh
Final Single Point Energy	-965.45077094
CPCM Dielectric	-0.03131957	Eh
Nuclear Repulsion	1830.21571127	Eh
Dispersion correction	-0.024672729	Eh

Report data

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