Phenothrin_RR_CONF222_octanol

Title:	Phenothrin_RR_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417429
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_CONF222_octanol
O	0.482215	-2.730367	0.271049
O	-0.304461	-0.846436	1.178332
O	3.417482	2.227401	-0.158245
C	-3.081345	-2.261723	0.825789
C	-2.859062	-1.319278	-0.316343
C	-1.787511	-2.339652	0.035848
C	-4.021141	-3.430760	0.653662
C	-3.100189	-1.697351	2.225198
C	-3.559247	-1.436543	-1.610183
C	-0.494534	-1.870797	0.565797
C	-4.115435	-0.438667	-2.305695
C	-4.769064	-0.699234	-3.629961
C	-4.139052	0.996584	-1.874216
C	1.823566	-2.356429	0.611083
C	2.327844	-1.268864	-0.294601
C	2.651963	-0.022673	0.222539
C	2.445567	-1.500037	-1.663143
C	3.072354	0.991144	-0.629228
C	2.883232	-0.486752	-2.500854
C	3.189920	0.767945	-1.992119
C	2.650114	2.823363	0.805428
C	1.261322	2.756536	0.794645
C	3.315509	3.553766	1.780010
C	0.544646	3.427676	1.774821
C	2.584478	4.227191	2.748300
C	1.197991	4.163425	2.754671
H	-2.612738	-0.309344	-0.006401
H	-1.713748	-3.195546	-0.626215
H	-5.057313	-3.111925	0.785996
H	-3.814503	-4.198903	1.401580
H	-3.942499	-3.901855	-0.325519
H	-2.726470	-2.425242	2.948631
H	-4.128040	-1.457140	2.505147
H	-2.514040	-0.787597	2.330010
H	-3.608949	-2.434401	-2.036649
H	-4.309870	-0.096110	-4.418370
H	-5.826803	-0.423086	-3.609621
H	-4.700437	-1.745893	-3.926832
H	-3.508197	1.606897	-2.526735
H	-3.806258	1.156239	-0.850278
H	-5.149830	1.403911	-1.956992
H	2.400923	-3.271151	0.480547
H	1.891762	-2.064492	1.660425
H	2.564180	0.155803	1.287570
H	2.198295	-2.471066	-2.074728
H	2.977122	-0.666618	-3.563950
H	3.518330	1.566065	-2.645977
H	0.736552	2.192434	0.033678
H	4.397609	3.596223	1.776300
H	-0.536516	3.375137	1.765928
H	3.106500	4.796856	3.506371
H	0.630550	4.684546	3.514460

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	1.433414
O1	C10	1.334082
O2	C10	1.208570
O3	C18	1.367212
O3	C21	1.368463
C4	C7	1.509799
C4	C8	1.509045
C4	C6	1.517922
C4	C5	1.497357
C5	C9	1.475816
C5	H27	1.084761
C5	C6	1.520994
C6	C10	1.473927
C6	H28	1.084584
C7	H29	1.092163
C7	H30	1.091844
C7	H31	1.089454
C8	H32	1.092175
C8	H33	1.092040
C8	H34	1.087294
C9	C11	1.337475
C9	H35	1.086308
C11	C13	1.498892
C11	C12	1.499602
C12	H36	1.093712
C12	H37	1.093382
C12	H38	1.090109
C13	H40	1.088435
C13	H39	1.093728
C13	H41	1.092904
C14	H43	1.091328
C14	H42	1.089540
C14	C15	1.502450
C15	C16	1.387616
C15	C17	1.392913
C16	C18	1.389266
C16	H44	1.083444
C17	C19	1.385661
C17	H45	1.083256
C18	C20	1.386042
C19	C20	1.388212
C19	H46	1.082285
C20	H47	1.082764
C21	C22	1.390441
C21	C23	1.387822
C22	C24	1.387371
C22	H48	1.082897
C23	H49	1.082939
C23	C25	1.387621
C24	C26	1.388630
C24	H50	1.082474
C25	H51	1.082449
C25	C26	1.387967
C26	H52	1.082052

Solvation input


CPCM Dielectric	-0.02503874Eh
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	-1117.87009959	Eh
Nuclear Repulsion	2250.09910922	Eh
Electronic Energy	-3367.96920881	Eh
One Electron Energy	-5990.29496123	Eh
Two Electron Energy	2622.32575242	Eh
Potential Energy	-2230.67824090	Eh
Kinetic Energy	1112.80814131	Eh
Virial Ratio	2.00454881
Dispersion correction	-0.023803916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.40514	30.67189	-0.73324
y	-7.64032	6.78030	-0.86002
z	-4.53590	4.18505	-0.35085
μ [Debye]			3.00789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87009959	Eh
Final Single Point Energy	-1117.89390351
CPCM Dielectric	-0.02503874	Eh
Nuclear Repulsion	2250.09910922	Eh
Dispersion correction	-0.023803916	Eh

Report data

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