Phenothrin_RS_CONF204_octanol

Title:	Phenothrin_RS_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410191
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF204_octanol
O	-1.739454	1.772217	-0.507115
O	-0.978516	0.685428	1.293080
O	2.861971	0.447082	-2.163211
C	-2.053053	-1.801552	-0.344560
C	-3.089473	-1.477525	0.674094
C	-2.539676	-0.364860	-0.208865
C	-2.490363	-2.505411	-1.606597
C	-0.657573	-2.176795	0.085790
C	-2.828815	-1.583230	2.132905
C	-1.673936	0.706870	0.307409
C	-3.393993	-0.827562	3.076375
C	-3.117965	-1.059416	4.530350
C	-4.318419	0.310693	2.775399
C	-0.944174	2.907231	-0.206298
C	0.477834	2.794762	-0.691919
C	1.005072	1.626290	-1.220315
C	1.286294	3.928301	-0.605101
C	2.334693	1.592696	-1.625887
C	2.600129	3.887825	-1.037172
C	3.141385	2.712689	-1.543583
C	2.845597	-0.700575	-1.420140
C	2.905039	-0.696862	-0.031067
C	2.813055	-1.899959	-2.121306
C	2.930866	-1.906447	0.649372
C	2.845949	-3.099828	-1.426498
C	2.901390	-3.111008	-0.038998
H	-4.105639	-1.739373	0.387737
H	-3.201322	-0.036289	-1.001959
H	-1.824714	-2.267259	-2.438786
H	-3.503333	-2.227491	-1.901140
H	-2.471381	-3.588600	-1.468098
H	-0.599495	-3.255536	0.244890
H	-0.335927	-1.693823	1.004521
H	0.062477	-1.925148	-0.695419
H	-2.157209	-2.378140	2.445594
H	-2.424978	-1.885251	4.691846
H	-4.039492	-1.282166	5.075105
H	-2.692634	-0.166574	4.996557
H	-5.274536	0.181986	3.289763
H	-4.526268	0.428632	1.713308
H	-3.898017	1.252136	3.140055
H	-0.957963	3.121785	0.865334
H	-1.436619	3.741667	-0.706816
H	0.405358	0.732024	-1.336572
H	0.880171	4.848632	-0.201932
H	3.216688	4.774888	-0.971786
H	4.172110	2.668767	-1.871610
H	2.936414	0.232134	0.523821
H	2.765990	-1.889607	-3.203245
H	2.975996	-1.900620	1.730944
H	2.819489	-4.031701	-1.976737
H	2.920185	-4.048748	0.500515

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	1.342649
O1	C14	1.418174
O2	C10	1.206489
O3	C18	1.370828
O3	C21	1.367311
C4	C8	1.507771
C4	C6	1.522924
C4	C5	1.488898
C4	C7	1.509767
C5	C6	1.523127
C5	C9	1.485680
C5	H27	1.087731
C6	C10	1.471275
C6	H28	1.083851
C7	H31	1.092172
C7	H30	1.090919
C7	H29	1.091945
C8	H33	1.086639
C8	H32	1.091956
C8	H34	1.091827
C9	H35	1.086605
C9	C11	1.334390
C11	C12	1.497996
C11	C13	1.496922
C12	H37	1.093429
C12	H36	1.090099
C12	H38	1.093354
C13	H41	1.093630
C13	H40	1.088645
C13	H39	1.093296
C14	H43	1.090552
C14	H42	1.092986
C14	C15	1.506846
C15	C17	1.395011
C15	C16	1.386546
C16	C18	1.390507
C16	H44	1.082998
C17	C19	1.383650
C17	H45	1.083739
C18	C20	1.382718
C19	H46	1.082267
C19	C20	1.389372
C20	H47	1.082555
C21	C22	1.390349
C21	C23	1.389682
C22	H48	1.082552
C22	C24	1.388078
C23	H49	1.083012
C23	C25	1.386912
C24	C26	1.387692
C24	H50	1.082529
C25	C26	1.388652
C25	H51	1.082520
C26	H52	1.082028

Solvation input


CPCM Dielectric	-0.02639101Eh
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	-1117.86638548	Eh
Nuclear Repulsion	2344.24211774	Eh
Electronic Energy	-3462.10850322	Eh
One Electron Energy	-6178.70789031	Eh
Two Electron Energy	2716.59938709	Eh
Potential Energy	-2230.66546727	Eh
Kinetic Energy	1112.79908179	Eh
Virial Ratio	2.00455366
Dispersion correction	-0.028390507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59268	17.68196	-0.91073
y	-11.60394	11.80774	0.20381
z	12.56963	-12.68550	-0.11588
μ [Debye]			2.39036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86638548	Eh
Final Single Point Energy	-1117.89477599
CPCM Dielectric	-0.02639101	Eh
Nuclear Repulsion	2344.24211774	Eh
Dispersion correction	-0.028390507	Eh

Report data

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