Allethrin_RS_CONF79_octanol

Title:	Allethrin_RS_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453768
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_RS_CONF79_octanol
O	0.374923	1.124348	0.222002
O	0.750020	1.706531	2.348350
O	-3.536737	0.606975	-2.126622
C	3.377710	1.530554	-0.217992
C	3.121571	0.078808	0.006696
C	2.593991	1.109583	1.012851
C	2.726524	2.280086	-1.354470
C	4.772674	2.032383	0.075865
C	2.249177	-0.735221	-0.872067
C	1.163819	1.354390	1.265874
C	1.871496	-1.990657	-0.615944
C	-1.047013	1.174316	0.372237
C	2.233525	-2.721137	0.642437
C	1.045124	-2.767650	-1.593852
C	-1.691808	1.633288	-0.928304
C	-1.587059	-0.217375	0.605458
C	-2.511481	-0.553219	-0.307610
C	-2.703210	0.557375	-1.247041
C	-1.132119	-1.031305	1.757836
C	-3.306612	-1.811011	-0.391761
C	-4.540808	-1.834721	0.462053
C	-4.928933	-0.902507	1.322877
H	3.964280	-0.468694	0.419115
H	3.155115	1.165513	1.938556
H	1.744951	1.911135	-1.636480
H	2.620397	3.336309	-1.100723
H	3.362001	2.221972	-2.240088
H	5.238373	1.486274	0.897234
H	5.413103	1.918996	-0.801315
H	4.761779	3.090738	0.344600
H	1.936224	-0.291355	-1.811708
H	-1.313698	1.829589	1.204201
H	2.528241	-2.057122	1.453538
H	3.061421	-3.414471	0.467750
H	1.396929	-3.326867	0.995908
H	0.848622	-2.205348	-2.506770
H	0.082278	-3.047341	-1.157058
H	1.537944	-3.703027	-1.873223
H	-0.963374	1.691345	-1.740729
H	-2.169364	2.610162	-0.849401
H	-0.061405	-1.240841	1.699203
H	-1.296097	-0.493329	2.693951
H	-1.654828	-1.984165	1.818252
H	-2.685096	-2.671107	-0.125082
H	-3.601238	-1.986268	-1.430678
H	-5.153164	-2.723503	0.340973
H	-5.841119	-1.022540	1.893339
H	-4.369034	0.009519	1.492996

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	1.430723
O1	C10	1.328512
O2	C10	1.211192
O3	C18	1.212803
C4	C6	1.518686
C4	C8	1.511327
C4	C7	1.509114
C4	C5	1.491194
C5	C6	1.534010
C5	H23	1.086281
C5	C9	1.481870
C6	C10	1.472869
C6	H24	1.083936
C7	H27	1.091571
C7	H26	1.091447
C7	H25	1.085882
C8	H30	1.091995
C8	H28	1.090760
C8	H29	1.091994
C9	C11	1.335800
C9	H31	1.085303
C11	C14	1.497636
C11	C13	1.499396
C12	H32	1.092093
C12	C16	1.510909
C12	C15	1.522440
C13	H33	1.088879
C13	H35	1.091670
C13	H34	1.093910
C14	H36	1.090053
C14	H38	1.093549
C14	H37	1.093658
C15	H40	1.090215
C15	H39	1.092713
C15	C18	1.510667
C16	C19	1.482372
C16	C17	1.342028
C17	C20	1.490421
C17	C18	1.467212
C19	H42	1.092071
C19	H43	1.088493
C19	H41	1.092599
C20	C21	1.500933
C20	H44	1.094150
C20	H45	1.094015
C21	C22	1.326907
C21	H46	1.086082
C22	H47	1.082552
C22	H48	1.083614

Solvation input


CPCM Dielectric	-0.03084627Eh
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	-965.42248614	Eh
Nuclear Repulsion	1902.25155278	Eh
Electronic Energy	-2867.67403892	Eh
One Electron Energy	-5090.38090583	Eh
Two Electron Energy	2222.70686690	Eh
Potential Energy	-1926.41829767	Eh
Kinetic Energy	960.99581152	Eh
Virial Ratio	2.00460634
Dispersion correction	-0.027249042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.17211	-10.45454	1.71757
y	-9.68522	8.68199	-1.00323
z	-0.23138	0.56623	0.33485
μ [Debye]			5.12702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42248614	Eh
Final Single Point Energy	-965.44973518
CPCM Dielectric	-0.03084627	Eh
Nuclear Repulsion	1902.25155278	Eh
Dispersion correction	-0.027249042	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License