Phenothrin_RS_CONF323_octanol

Title:	Phenothrin_RS_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462231
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_CONF323_octanol
O	-1.402177	2.331981	0.520191
O	-0.772467	0.218909	0.856770
O	3.689245	0.638585	-2.019781
C	-3.673564	-0.325035	-0.256214
C	-3.790818	-0.438099	1.232610
C	-3.102847	0.779304	0.618951
C	-4.921597	0.048238	-1.020445
C	-2.766586	-1.244974	-1.034133
C	-3.079399	-1.454778	2.030095
C	-1.652963	1.029708	0.693794
C	-3.567213	-2.098986	3.097001
C	-2.727976	-3.113343	3.816134
C	-4.929312	-1.898705	3.691034
C	-0.034192	2.725566	0.407043
C	0.590370	2.218437	-0.863380
C	1.852667	1.643772	-0.828068
C	-0.082344	2.334179	-2.077748
C	2.432333	1.176040	-2.001155
C	0.509681	1.870634	-3.241588
C	1.766637	1.282656	-3.211898
C	4.072407	-0.272139	-1.075695
C	3.188877	-1.173626	-0.492925
C	5.423335	-0.299581	-0.753333
C	3.670944	-2.096440	0.424879
C	5.890936	-1.234713	0.157857
C	5.018401	-2.134032	0.755560
H	-4.771153	-0.175942	1.614386
H	-3.692829	1.688329	0.637071
H	-5.501431	-0.843753	-1.267144
H	-4.671293	0.550033	-1.957634
H	-5.567629	0.715828	-0.448573
H	-1.883681	-1.569721	-0.490988
H	-2.428598	-0.760870	-1.952782
H	-3.319314	-2.141742	-1.321432
H	-2.072591	-1.707884	1.723264
H	-1.725689	-3.194449	3.395295
H	-3.189165	-4.104272	3.780024
H	-2.627928	-2.860141	4.875369
H	-5.413890	-2.862006	3.869333
H	-5.601921	-1.304784	3.075062
H	-4.855691	-1.408753	4.666247
H	0.537896	2.405565	1.280351
H	-0.063000	3.815527	0.413201
H	2.375445	1.554035	0.117207
H	-1.066149	2.784710	-2.120102
H	-0.013289	1.959374	-4.185028
H	2.227233	0.911350	-4.118696
H	2.135400	-1.166107	-0.742633
H	6.101703	0.405918	-1.217117
H	2.980620	-2.795933	0.878756
H	6.944620	-1.253134	0.405087
H	5.385265	-2.858546	1.470544

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	1.337515
O1	C14	1.427969
O2	C10	1.207986
O3	C18	1.367126
O3	C21	1.366576
C4	C8	1.507997
C4	C7	1.510287
C4	C6	1.520262
C4	C5	1.497708
C5	H27	1.084221
C5	C6	1.527073
C5	C9	1.475037
C6	H28	1.083851
C6	C10	1.473251
C7	H30	1.092142
C7	H31	1.090904
C7	H29	1.092115
C8	H33	1.092020
C8	H32	1.086273
C8	H34	1.091898
C9	H35	1.082530
C9	C11	1.338378
C11	C13	1.499434
C11	C12	1.500130
C12	H36	1.090075
C12	H37	1.093590
C12	H38	1.093663
C13	H41	1.093853
C13	H39	1.092957
C13	H40	1.088378
C14	C15	1.503739
C14	H42	1.091949
C14	H43	1.090359
C15	C16	1.387401
C15	C17	1.393065
C16	H44	1.083925
C16	C18	1.389575
C17	H45	1.082887
C17	C19	1.385601
C18	C20	1.385791
C19	C20	1.387998
C19	H46	1.082336
C20	H47	1.082728
C21	C23	1.389128
C21	C22	1.390297
C22	H48	1.082693
C22	C24	1.387926
C23	H49	1.083055
C23	C25	1.386863
C24	C26	1.387949
C24	H50	1.082517
C25	H51	1.082456
C25	C26	1.388287
C26	H52	1.081994

Solvation input


CPCM Dielectric	-0.02500927Eh
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	-1117.86705850	Eh
Nuclear Repulsion	2241.49956382	Eh
Electronic Energy	-3359.36662233	Eh
One Electron Energy	-5973.08767458	Eh
Two Electron Energy	2613.72105225	Eh
Potential Energy	-2230.66864255	Eh
Kinetic Energy	1112.80158405	Eh
Virial Ratio	2.00455200
Dispersion correction	-0.024150230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.58400	26.34435	-1.23965
y	-13.60897	13.98981	0.38083
z	11.39402	-11.21339	0.18063
μ [Debye]			3.32809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8670585	Eh
Final Single Point Energy	-1117.89120873
CPCM Dielectric	-0.02500927	Eh
Nuclear Repulsion	2241.49956382	Eh
Dispersion correction	-0.024150230	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License