Phenothrin_RR_CONF265_octanol

Title:	Phenothrin_RR_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417418
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_RR_CONF265_octanol
O	0.047057	-2.353154	1.314535
O	-0.431608	-2.568013	-0.856605
O	1.782315	2.196765	0.232503
C	-2.716960	-0.575435	0.188849
C	-3.270534	-1.882015	-0.307086
C	-2.134516	-1.889413	0.685994
C	-3.501720	0.227745	1.197014
C	-1.941182	0.287611	-0.776166
C	-4.596392	-2.383537	0.110784
C	-0.782509	-2.308693	0.268842
C	-5.593909	-2.764556	-0.693739
C	-6.886952	-3.267106	-0.124684
C	-5.545760	-2.732434	-2.191025
C	1.430237	-2.574797	1.042503
C	2.054199	-1.416747	0.313334
C	1.686235	-0.111649	0.622244
C	3.021434	-1.642980	-0.657655
C	2.259129	0.949964	-0.060944
C	3.604532	-0.571191	-1.318987
C	3.223340	0.731394	-1.038254
C	2.628618	3.270878	0.261425
C	2.157249	4.462477	-0.271079
C	3.885562	3.205506	0.851290
C	2.951845	5.598662	-0.211479
C	4.672719	4.347039	0.894351
C	4.213316	5.545900	0.365008
H	-2.974443	-2.125105	-1.322023
H	-2.382502	-2.131222	1.714498
H	-4.265047	0.827426	0.696300
H	-2.844435	0.913902	1.734995
H	-4.002871	-0.393291	1.938670
H	-2.624381	0.966471	-1.291329
H	-1.416334	-0.282589	-1.540721
H	-1.206111	0.903196	-0.252264
H	-4.764555	-2.446595	1.182400
H	-7.094505	-4.286474	-0.461964
H	-7.729435	-2.655360	-0.458921
H	-6.885391	-3.269201	0.965507
H	-4.601696	-2.370017	-2.594361
H	-6.338774	-2.089833	-2.583555
H	-5.725531	-3.728652	-2.604777
H	1.576765	-3.505313	0.490008
H	1.886000	-2.701133	2.025416
H	0.943242	0.094195	1.383731
H	3.310655	-2.656209	-0.908324
H	4.350661	-0.751551	-2.082003
H	3.664778	1.556032	-1.583315
H	1.174232	4.498866	-0.724017
H	4.249857	2.280180	1.280046
H	2.581206	6.527492	-0.625668
H	5.651811	4.296437	1.353210
H	4.832617	6.432206	0.405063

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	1.426995
O1	C10	1.335526
O2	C10	1.207066
O3	C21	1.367766
O3	C18	1.366739
C4	C7	1.509087
C4	C6	1.520833
C4	C8	1.509283
C4	C5	1.503179
C5	H27	1.084832
C5	C6	1.508907
C5	C9	1.477849
C6	H28	1.085260
C6	C10	1.475715
C7	H30	1.091906
C7	H29	1.092245
C7	H31	1.089446
C8	H34	1.092588
C8	H33	1.088640
C8	H32	1.092248
C9	H35	1.086562
C9	C11	1.336964
C11	C13	1.498404
C11	C12	1.499447
C12	H37	1.093492
C12	H38	1.090194
C12	H36	1.093594
C13	H39	1.088707
C13	H41	1.093599
C13	H40	1.093566
C14	C15	1.504027
C14	H42	1.092054
C14	H43	1.090779
C15	C16	1.390721
C15	C17	1.389080
C16	H44	1.083639
C16	C18	1.386353
C17	H45	1.083105
C17	C19	1.387838
C18	C20	1.390184
C19	H46	1.082327
C19	C20	1.385946
C20	H47	1.082583
C21	C22	1.387681
C21	C23	1.390008
C22	H48	1.082959
C22	C24	1.387750
C23	C25	1.387288
C23	H49	1.082945
C24	C26	1.387959
C24	H50	1.082428
C25	C26	1.388713
C25	H51	1.082466
C26	H52	1.081978

Solvation input


CPCM Dielectric	-0.02629004Eh
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	-1117.87026666	Eh
Nuclear Repulsion	2210.67184956	Eh
Electronic Energy	-3328.54211622	Eh
One Electron Energy	-5911.21647155	Eh
Two Electron Energy	2582.67435532	Eh
Potential Energy	-2230.66912338	Eh
Kinetic Energy	1112.79885671	Eh
Virial Ratio	2.00455735
Dispersion correction	-0.024415547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.81083	29.03298	0.22215
y	-6.06610	6.46154	0.39544
z	-3.40160	4.00702	0.60542
μ [Debye]			1.92281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87026666	Eh
Final Single Point Energy	-1117.89468221
CPCM Dielectric	-0.02629004	Eh
Nuclear Repulsion	2210.67184956	Eh
Dispersion correction	-0.024415547	Eh

Report data

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