Phenothrin_RS_CONF505_octanol

Title:	Phenothrin_RS_CONF505_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462270
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF505_octanol
O	-1.094664	1.883300	0.773528
O	-1.263393	-0.341284	0.801433
O	3.364261	-0.851530	-2.086697
C	-4.180914	0.234447	-0.184936
C	-4.300296	0.110868	1.301361
C	-3.236849	1.031647	0.698962
C	-5.236424	1.056594	-0.886526
C	-3.677932	-0.909749	-1.029969
C	-3.976628	-1.117909	2.049588
C	-1.794468	0.742882	0.767079
C	-4.589824	-1.541331	3.161695
C	-4.172085	-2.823747	3.818847
C	-5.708342	-0.831876	3.862674
C	0.327165	1.781658	0.726326
C	0.819733	1.343723	-0.625458
C	1.872145	0.442956	-0.712358
C	0.249711	1.852817	-1.790045
C	2.360072	0.068071	-1.958781
C	0.730505	1.452263	-3.026409
C	1.792858	0.564517	-3.121341
C	4.485159	-0.744494	-1.309991
C	5.088478	0.479895	-1.047272
C	5.042182	-1.924141	-0.836250
C	6.256270	0.511927	-0.298560
C	6.216360	-1.876972	-0.098534
C	6.825145	-0.660943	0.179579
H	-5.114495	0.689689	1.722525
H	-3.465391	2.088654	0.770660
H	-5.592125	1.880830	-0.266445
H	-6.099424	0.436832	-1.139141
H	-4.850229	1.481944	-1.815313
H	-3.187994	-0.533128	-1.930201
H	-4.523170	-1.522188	-1.350395
H	-2.975555	-1.566541	-0.525297
H	-3.180817	-1.739958	1.659488
H	-3.875450	-2.652632	4.857409
H	-3.335811	-3.299415	3.306301
H	-4.998677	-3.539045	3.850009
H	-6.556789	-1.505665	4.007664
H	-6.075715	0.048703	3.339631
H	-5.394727	-0.515316	4.861278
H	0.700092	1.121062	1.511820
H	0.680863	2.788867	0.950305
H	2.303280	0.028720	0.192120
H	-0.570432	2.557806	-1.738687
H	0.281511	1.842049	-3.930740
H	2.174140	0.256033	-4.086535
H	4.662367	1.401187	-1.424809
H	4.562429	-2.870951	-1.051158
H	6.725902	1.465540	-0.093802
H	6.649836	-2.798440	0.268454
H	7.736530	-0.626979	0.761861

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	C14	1.426239
O1	C10	1.338029
O2	C10	1.207740
O3	C21	1.367897
O3	C18	1.367634
C4	C6	1.519231
C4	C7	1.510714
C4	C5	1.496196
C4	C8	1.508727
C5	H27	1.084128
C5	C6	1.530241
C5	C9	1.474618
C6	C10	1.472579
C6	H28	1.083806
C7	H31	1.092115
C7	H29	1.091049
C7	H30	1.092103
C8	H32	1.091925
C8	H33	1.091871
C8	H34	1.086003
C9	C11	1.338685
C9	H35	1.082792
C11	C12	1.500315
C11	C13	1.498593
C12	H36	1.093565
C12	H37	1.090100
C12	H38	1.093561
C13	H41	1.093515
C13	H39	1.093104
C13	H40	1.088098
C14	C15	1.503905
C14	H42	1.091999
C14	H43	1.090752
C15	C17	1.392970
C15	C16	1.387986
C16	H44	1.084228
C16	C18	1.390029
C17	C19	1.385714
C17	H45	1.082720
C18	C20	1.385545
C19	C20	1.387696
C19	H46	1.082286
C20	H47	1.082653
C21	C22	1.390016
C21	C23	1.387902
C22	H48	1.082998
C22	C24	1.387564
C23	H49	1.082958
C23	C25	1.387496
C24	H50	1.082524
C24	C26	1.388474
C25	H51	1.082444
C25	C26	1.388054
C26	H52	1.082048

Solvation input


CPCM Dielectric	-0.02612856Eh
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	-1117.86746965	Eh
Nuclear Repulsion	2188.99827950	Eh
Electronic Energy	-3306.86574915	Eh
One Electron Energy	-5868.08335226	Eh
Two Electron Energy	2561.21760311	Eh
Potential Energy	-2230.66737561	Eh
Kinetic Energy	1112.79990596	Eh
Virial Ratio	2.00455389
Dispersion correction	-0.023294295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.02392	30.46011	-0.56381
y	-4.53709	5.74108	1.20399
z	11.89337	-11.54571	0.34766
μ [Debye]			3.49288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86746965	Eh
Final Single Point Energy	-1117.89076394
CPCM Dielectric	-0.02612856	Eh
Nuclear Repulsion	2188.9982795	Eh
Dispersion correction	-0.023294295	Eh

Report data

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