Bioallethrin_S_CONF304_octanol

Title:	Bioallethrin_S_CONF304_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454200
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_CONF304_octanol
O	-0.245708	-0.354356	-0.926032
O	0.132715	0.462753	-2.974732
O	-3.824260	-2.370005	1.038884
C	2.217076	1.374309	-0.189225
C	2.514155	-0.095577	-0.163189
C	1.889509	0.509221	-1.397424
C	1.131195	1.909378	0.711280
C	3.358832	2.343306	-0.375769
C	3.897107	-0.629809	-0.231500
C	0.516628	0.215398	-1.855105
C	4.593052	-1.078676	0.817153
C	-1.598529	-0.718856	-1.223482
C	5.977002	-1.630323	0.655771
C	4.071058	-1.077687	2.221436
C	-1.957543	-1.988108	-0.464013
C	-2.547760	0.332271	-0.702515
C	-3.441360	-0.183685	0.155539
C	-3.175548	-1.614091	0.347790
C	-2.437126	1.744771	-1.138746
C	-4.528623	0.525034	0.885082
C	-4.090086	1.161407	2.172822
C	-2.857952	1.184606	2.665570
H	1.832607	-0.668678	0.457345
H	2.556368	0.663210	-2.239579
H	0.373034	1.170268	0.960906
H	1.573964	2.243721	1.652029
H	0.632485	2.772064	0.263835
H	3.854621	2.536683	0.578189
H	4.114451	1.975877	-1.069822
H	2.995269	3.299079	-0.758584
H	4.365970	-0.655718	-1.211257
H	-1.720593	-0.841451	-2.301781
H	6.308604	-1.616035	-0.382598
H	6.698883	-1.062159	1.248617
H	6.032351	-2.662804	1.011608
H	3.999367	-2.096392	2.612367
H	4.757629	-0.543738	2.883717
H	3.091785	-0.612048	2.320430
H	-1.152768	-2.301116	0.204967
H	-2.176293	-2.829853	-1.122216
H	-3.295056	2.337464	-0.826656
H	-2.343521	1.816590	-2.223143
H	-1.545632	2.211095	-0.712143
H	-4.975104	1.296674	0.250701
H	-5.342439	-0.173598	1.102092
H	-4.886518	1.645496	2.730202
H	-2.647624	1.677220	3.606346
H	-2.016000	0.720108	2.165737

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	C10	1.330020
O1	C12	1.432292
O2	C10	1.209189
O3	C18	1.212371
C4	C5	1.499833
C4	C7	1.508756
C4	C6	1.521651
C4	C8	1.509093
C5	C6	1.509735
C5	C9	1.484125
C5	H23	1.085364
C6	C10	1.476688
C6	H24	1.085191
C7	H26	1.092171
C7	H27	1.092312
C7	H25	1.087844
C8	H30	1.091892
C8	H29	1.089804
C8	H28	1.092354
C9	C11	1.336224
C9	H31	1.086475
C11	C14	1.498162
C11	C13	1.498558
C12	C15	1.522066
C12	H32	1.092089
C12	C16	1.509077
C13	H33	1.090126
C13	H34	1.093338
C13	H35	1.093481
C14	H37	1.093205
C14	H38	1.088850
C14	H36	1.093493
C15	C18	1.510778
C15	H39	1.092324
C15	H40	1.090696
C16	C17	1.342009
C16	C19	1.482462
C17	C20	1.488844
C17	C18	1.467541
C19	H43	1.092799
C19	H42	1.090796
C19	H41	1.088453
C20	H44	1.094172
C20	C21	1.501852
C20	H45	1.094293
C21	C22	1.327212
C21	H46	1.085964
C22	H47	1.082574
C22	H48	1.083732

Solvation input


CPCM Dielectric	-0.03025189Eh
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	-965.42627632	Eh
Nuclear Repulsion	1839.02561921	Eh
Electronic Energy	-2804.45189553	Eh
One Electron Energy	-4963.81281939	Eh
Two Electron Energy	2159.36092386	Eh
Potential Energy	-1926.42391640	Eh
Kinetic Energy	960.99764008	Eh
Virial Ratio	2.00460837
Dispersion correction	-0.024996044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.66952	-18.52746	1.14206
y	9.50064	-8.24816	1.25248
z	10.44764	-10.17131	0.27633
μ [Debye]			4.36523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42627632	Eh
Final Single Point Energy	-965.45127236
CPCM Dielectric	-0.03025189	Eh
Nuclear Repulsion	1839.02561921	Eh
Dispersion correction	-0.024996044	Eh

Report data

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