Bioallethrin_S_CONF181_octanol

Title:	Bioallethrin_S_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454172
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF181_octanol
O	-0.268401	0.008819	-0.912129
O	0.523267	2.008310	-0.281513
O	-4.699157	-1.340500	-1.155508
C	3.063871	1.047257	-1.873347
C	3.275869	0.877542	-0.409748
C	2.021354	0.306381	-1.045149
C	2.772110	2.421467	-2.423419
C	3.850153	0.182777	-2.829119
C	4.306107	-0.038304	0.147169
C	0.713836	0.892487	-0.705221
C	4.149880	-0.781482	1.245678
C	-1.619166	0.372628	-0.618581
C	5.239763	-1.677659	1.748486
C	2.885594	-0.800964	2.049423
C	-2.570806	-0.267655	-1.618535
C	-2.044150	-0.170735	0.723756
C	-3.193733	-0.858835	0.638029
C	-3.645146	-0.891765	-0.758187
C	-1.269225	0.134817	1.949055
C	-3.985810	-1.465104	1.745140
C	-4.889839	-0.506061	2.464838
C	-4.968479	0.804560	2.272286
H	3.091332	1.775965	0.175483
H	2.006093	-0.767822	-1.190332
H	2.292899	3.079649	-1.703193
H	3.705544	2.898776	-2.727395
H	2.132694	2.364086	-3.306041
H	4.825417	0.628654	-3.036044
H	4.020274	-0.823121	-2.444774
H	3.325095	0.086400	-3.781374
H	5.257208	-0.080456	-0.376801
H	-1.718999	1.460329	-0.621406
H	4.894243	-2.712881	1.816793
H	6.120015	-1.658823	1.105852
H	5.551500	-1.391312	2.756423
H	2.368430	-1.757662	1.933416
H	3.103379	-0.696127	3.114806
H	2.189594	-0.010455	1.775063
H	-2.074487	-1.058444	-2.187267
H	-2.989568	0.438834	-2.335123
H	-1.198869	1.213863	2.095143
H	-0.246605	-0.239083	1.874682
H	-1.719069	-0.297963	2.839310
H	-4.592296	-2.286918	1.353879
H	-3.318936	-1.928153	2.479175
H	-5.523556	-0.964490	3.217643
H	-5.651737	1.409379	2.853848
H	-4.367042	1.326931	1.538096

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	1.429368
O1	C10	1.337337
O2	C10	1.208679
O3	C18	1.212504
C4	C7	1.508694
C4	C5	1.488579
C4	C6	1.523696
C4	C8	1.509657
C5	H23	1.087986
C5	C6	1.517817
C5	C9	1.486715
C6	H24	1.084077
C6	C10	1.472642
C7	H25	1.087001
C7	H26	1.091570
C7	H27	1.091406
C8	H28	1.092137
C8	H30	1.091679
C8	H29	1.090180
C9	H31	1.086699
C9	C11	1.335456
C11	C13	1.497930
C11	C14	1.498267
C12	C16	1.509213
C12	H32	1.092277
C12	C15	1.521673
C13	H35	1.093212
C13	H33	1.093496
C13	H34	1.090035
C14	H38	1.088391
C14	H37	1.092457
C14	H36	1.093703
C15	H39	1.093223
C15	C18	1.511264
C15	H40	1.089948
C16	C19	1.481630
C16	C17	1.342524
C17	C20	1.490182
C17	C18	1.467746
C19	H41	1.091161
C19	H42	1.091368
C19	H43	1.087296
C20	H45	1.094506
C20	C21	1.501665
C20	H44	1.093750
C21	H46	1.085573
C21	C22	1.327022
C22	H48	1.083343
C22	H47	1.082064

Solvation input


CPCM Dielectric	-0.02863572Eh
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	-965.42783020	Eh
Nuclear Repulsion	1814.40474754	Eh
Electronic Energy	-2779.83257775	Eh
One Electron Energy	-4914.80394705	Eh
Two Electron Energy	2134.97136930	Eh
Potential Energy	-1926.42611678	Eh
Kinetic Energy	960.99828658	Eh
Virial Ratio	2.00460931
Dispersion correction	-0.023960582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.11282	-18.11685	1.99598
y	-0.45058	0.07284	-0.37774
z	6.56471	-5.81373	0.75098
μ [Debye]			5.50496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4278302	Eh
Final Single Point Energy	-965.45179079
CPCM Dielectric	-0.02863572	Eh
Nuclear Repulsion	1814.40474754	Eh
Dispersion correction	-0.023960582	Eh

Report data

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