Allethrin_RR_CONF44_octanol

Title:	Allethrin_RR_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453537
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_RR_CONF44_octanol
O	-0.311776	-0.540482	0.093099
O	0.848660	0.052321	-1.732855
O	-4.406588	-2.711480	0.238152
C	2.607898	1.479331	0.474133
C	3.296964	0.259077	-0.057915
C	1.866091	0.152986	0.429439
C	2.955406	1.986802	1.852433
C	2.265875	2.585807	-0.492640
C	4.368700	-0.447483	0.670701
C	0.782546	-0.103426	-0.536830
C	5.540623	-0.802033	0.135386
C	-1.474566	-0.903186	-0.658472
C	6.569478	-1.540051	0.934984
C	5.908136	-0.498787	-1.293730
C	-2.065002	-2.204974	-0.141797
C	-2.559181	0.125884	-0.471976
C	-3.722993	-0.441225	-0.092555
C	-3.532713	-1.897712	0.031071
C	-2.283315	1.552848	-0.764275
C	-5.033608	0.155875	0.122454
C	-5.270389	1.388923	0.577091
C	-6.630005	1.967664	0.762745
H	3.394439	0.249375	-1.138964
H	1.720774	-0.312764	1.398096
H	3.859619	2.598385	1.818405
H	2.149664	2.610973	2.244146
H	3.125135	1.184904	2.570112
H	2.101220	2.235060	-1.509175
H	1.372293	3.126943	-0.173646
H	3.087493	3.304313	-0.527662
H	4.174537	-0.700696	1.708755
H	-1.221282	-0.975673	-1.718756
H	6.820093	-2.495082	0.464677
H	7.502810	-0.973382	0.994290
H	6.234572	-1.744539	1.952142
H	5.803132	0.561126	-1.531382
H	6.941635	-0.775059	-1.502764
H	5.282306	-1.047677	-2.001421
H	-1.645660	-2.470315	0.832321
H	-1.907733	-3.052446	-0.809212
H	-1.885045	2.063255	0.116660
H	-3.186660	2.084709	-1.063352
H	-1.541735	1.657535	-1.556886
H	-5.881431	-0.488917	-0.094207
H	-4.439634	2.030190	0.854437
H	-7.416836	1.257395	0.508727
H	-6.781180	2.292218	1.794831
H	-6.761646	2.856120	0.139966

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	1.336177
O1	C12	1.431256
O2	C10	1.207934
O3	C18	1.211923
C4	C6	1.520351
C4	C5	1.498969
C4	C7	1.509304
C4	C8	1.508615
C5	C6	1.515311
C5	H23	1.085478
C5	C9	1.476051
C6	H24	1.084590
C6	C10	1.474277
C7	H25	1.092151
C7	H27	1.089455
C7	H26	1.091901
C8	H29	1.092279
C8	H30	1.092032
C8	H28	1.087878
C9	H31	1.085989
C9	C11	1.336290
C11	C14	1.506452
C11	C13	1.497521
C12	C16	1.506704
C12	H32	1.092524
C12	C15	1.519941
C13	H35	1.090224
C13	H34	1.093499
C13	H33	1.093655
C14	H37	1.090019
C14	H38	1.092598
C14	H36	1.091293
C15	H40	1.090131
C15	C18	1.509460
C15	H39	1.093233
C16	C19	1.482487
C16	C17	1.349085
C17	C18	1.474057
C17	C20	1.456183
C19	H41	1.093243
C19	H43	1.090474
C19	H42	1.090117
C20	C21	1.335353
C20	H44	1.086969
C21	C22	1.489283
C21	H45	1.085494
C22	H48	1.092949
C22	H47	1.092424
C22	H46	1.090005

Solvation input


CPCM Dielectric	-0.02789209Eh
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	-965.43519220	Eh
Nuclear Repulsion	1760.18184200	Eh
Electronic Energy	-2725.61703420	Eh
One Electron Energy	-4806.57859934	Eh
Two Electron Energy	2080.96156513	Eh
Potential Energy	-1926.42480803	Eh
Kinetic Energy	960.98961583	Eh
Virial Ratio	2.00462604
Dispersion correction	-0.021364917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36761	-18.00145	1.36616
y	14.27174	-12.49036	1.78138
z	3.58458	-3.06137	0.52321
μ [Debye]			5.85909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4351922	Eh
Final Single Point Energy	-965.45655712
CPCM Dielectric	-0.02789209	Eh
Nuclear Repulsion	1760.181842	Eh
Dispersion correction	-0.021364917	Eh

Report data

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