Bioallethrin_S_CONF63_octanol

Title:	Bioallethrin_S_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454221
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_CONF63_octanol
O	-0.371773	-0.265022	-1.701114
O	-0.134706	-0.083934	0.515025
O	-3.845911	-2.531531	0.574320
C	2.424211	1.543145	-0.403238
C	2.804787	0.199567	0.139703
C	1.735702	0.295047	-0.931966
C	1.686370	2.499271	0.501214
C	3.345220	2.244980	-1.372300
C	4.082325	-0.466107	-0.181459
C	0.337644	-0.029091	-0.595162
C	4.871591	-1.125657	0.672887
C	-1.750651	-0.621920	-1.597123
C	6.133085	-1.783551	0.198986
C	4.597646	-1.292750	2.136861
C	-2.044023	-1.972855	-0.951664
C	-2.600858	0.367729	-0.842048
C	-3.475675	-0.251710	-0.034143
C	-3.219995	-1.694891	-0.043295
C	-2.466251	1.825653	-1.073806
C	-4.519628	0.377800	0.832676
C	-3.919335	0.865360	2.118215
C	-3.911501	2.131674	2.514655
H	2.408828	0.000537	1.129673
H	2.031693	0.008652	-1.935319
H	1.032962	3.158645	-0.074777
H	1.081241	2.000676	1.255583
H	2.404383	3.131987	1.027202
H	4.145178	2.758930	-0.835100
H	3.809236	1.567641	-2.088153
H	2.796621	2.996372	-1.943669
H	4.393155	-0.424942	-1.221369
H	-2.076063	-0.623363	-2.640131
H	6.130573	-2.851596	0.433816
H	6.277255	-1.677440	-0.876347
H	7.009091	-1.361890	0.699508
H	3.777925	-0.680043	2.506592
H	4.361936	-2.335217	2.368694
H	5.484966	-1.041810	2.723130
H	-1.208124	-2.354175	-0.362130
H	-2.296109	-2.742781	-1.681992
H	-2.241152	2.045558	-2.118377
H	-1.645972	2.232872	-0.475887
H	-3.367843	2.368123	-0.793038
H	-5.003861	1.205653	0.310115
H	-5.297485	-0.360624	1.047506
H	-3.453224	0.107737	2.741844
H	-3.451766	2.426474	3.449645
H	-4.361693	2.921279	1.923401

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	1.428109
O1	C10	1.334940
O2	C10	1.207741
O3	C18	1.213749
C4	C5	1.498274
C4	C7	1.508847
C4	C6	1.520311
C4	C8	1.509937
C5	H23	1.084637
C5	C6	1.516751
C5	C9	1.475930
C6	H24	1.084597
C6	C10	1.474133
C7	H25	1.092466
C7	H27	1.092033
C7	H26	1.088049
C8	H28	1.092090
C8	H30	1.091794
C8	H29	1.089286
C9	C11	1.337107
C9	H31	1.086150
C11	C14	1.498728
C11	C13	1.499591
C12	C15	1.525683
C12	H32	1.092594
C12	C16	1.507447
C13	H33	1.093559
C13	H34	1.090131
C13	H35	1.093484
C14	H38	1.092712
C14	H36	1.088142
C14	H37	1.093638
C15	H39	1.091642
C15	H40	1.090739
C15	C18	1.511724
C16	C19	1.482354
C16	C17	1.342282
C17	C18	1.465683
C17	C20	1.495826
C19	H42	1.093706
C19	H41	1.090943
C19	H43	1.089024
C20	H44	1.092196
C20	C21	1.500226
C20	H45	1.093839
C21	H46	1.086354
C21	C22	1.326943
C22	H47	1.082806
C22	H48	1.084311

Solvation input


CPCM Dielectric	-0.03082458Eh
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	-965.42694765	Eh
Nuclear Repulsion	1821.87439634	Eh
Electronic Energy	-2787.30134399	Eh
One Electron Energy	-4930.46505823	Eh
Two Electron Energy	2143.16371424	Eh
Potential Energy	-1926.42062276	Eh
Kinetic Energy	960.99367511	Eh
Virial Ratio	2.00461322
Dispersion correction	-0.023343633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.05622	-19.56635	1.48987
y	11.35081	-9.71706	1.63375
z	3.64051	-5.42123	-1.78073
μ [Debye]			7.21613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42694765	Eh
Final Single Point Energy	-965.45029128
CPCM Dielectric	-0.03082458	Eh
Nuclear Repulsion	1821.87439634	Eh
Dispersion correction	-0.023343633	Eh

Report data

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