Phenothrin_RR_CONF650_octanol

Title:	Phenothrin_RR_CONF650_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417321
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_CONF650_octanol
O	0.450716	-2.695541	-1.132553
O	-0.110180	-2.575099	1.026038
O	2.295369	2.012778	-1.067847
C	-2.969294	-3.217754	-0.170255
C	-2.878317	-1.762437	0.178709
C	-1.794127	-2.397716	-0.672790
C	-3.948117	-3.681040	-1.222375
C	-2.775611	-4.229184	0.932923
C	-3.739238	-0.735723	-0.439815
C	-0.430430	-2.560020	-0.138130
C	-4.345861	0.285563	0.174081
C	-5.173216	1.260280	-0.609638
C	-4.279982	0.570104	1.643251
C	1.827836	-2.817026	-0.783574
C	2.419044	-1.528117	-0.284075
C	2.060653	-0.314189	-0.861822
C	3.362264	-1.548620	0.735741
C	2.649785	0.860873	-0.421903
C	3.954179	-0.366685	1.159189
C	3.606225	0.846326	0.586918
C	2.109865	3.165238	-0.354989
C	2.575354	4.343536	-0.921291
C	1.432711	3.180798	0.858962
C	2.356484	5.547804	-0.267605
C	1.231172	4.391036	1.506130
C	1.690373	5.577669	0.949716
H	-2.580486	-1.576664	1.205270
H	-1.829489	-2.164783	-1.731507
H	-4.033400	-2.992081	-2.061739
H	-4.943853	-3.803603	-0.791018
H	-3.642550	-4.648667	-1.625356
H	-2.319694	-5.144883	0.550044
H	-3.745659	-4.499226	1.355398
H	-2.158128	-3.862245	1.749893
H	-3.875346	-0.820500	-1.514143
H	-6.214104	1.254071	-0.274491
H	-5.163655	1.044785	-1.678200
H	-4.811305	2.282678	-0.470376
H	-3.706674	-0.160679	2.210242
H	-5.285572	0.603869	2.070783
H	-3.837568	1.553286	1.824631
H	2.317203	-3.120181	-1.710082
H	1.976681	-3.619234	-0.057582
H	1.325342	-0.269504	-1.656684
H	3.634853	-2.487652	1.201599
H	4.693931	-0.387715	1.949058
H	4.077087	1.761998	0.921935
H	3.100155	4.316187	-1.868168
H	1.058225	2.263917	1.297134
H	2.718527	6.465878	-0.712304
H	0.703495	4.403252	2.451170
H	1.526334	6.518213	1.458897

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	1.425835
O1	C10	1.335538
O2	C10	1.207508
O3	C21	1.367751
O3	C18	1.367384
C4	C5	1.499333
C4	C8	1.509141
C4	C6	1.518559
C4	C7	1.509863
C5	H27	1.084916
C5	C9	1.475770
C5	C6	1.517926
C6	H28	1.084615
C6	C10	1.473728
C7	H31	1.091818
C7	H29	1.089252
C7	H30	1.092053
C8	H34	1.087828
C8	H33	1.091971
C8	H32	1.092228
C9	C11	1.337118
C9	H35	1.086229
C11	C13	1.497920
C11	C12	1.499602
C12	H38	1.093467
C12	H36	1.093531
C12	H37	1.090117
C13	H41	1.093287
C13	H40	1.093222
C13	H39	1.088212
C14	H43	1.092134
C14	H42	1.090780
C14	C15	1.503434
C15	C16	1.391351
C15	C17	1.389284
C16	H44	1.083736
C16	C18	1.386137
C17	H45	1.083102
C17	C19	1.388035
C18	C20	1.390219
C19	H46	1.082390
C19	C20	1.385627
C20	H47	1.082775
C21	C23	1.390128
C21	C22	1.387719
C22	H48	1.082931
C22	C24	1.387613
C23	C25	1.387127
C23	H49	1.083007
C24	H50	1.082447
C24	C26	1.387972
C25	C26	1.388726
C25	H51	1.082448
C26	H52	1.082034

Solvation input


CPCM Dielectric	-0.02601298Eh
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	-1117.87077891	Eh
Nuclear Repulsion	2215.58810036	Eh
Electronic Energy	-3333.45887927	Eh
One Electron Energy	-5921.08127936	Eh
Two Electron Energy	2587.62240009	Eh
Potential Energy	-2230.67385469	Eh
Kinetic Energy	1112.80307578	Eh
Virial Ratio	2.00455400
Dispersion correction	-0.022907979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.93348	28.62601	-0.30747
y	-6.64592	6.67334	0.02742
z	3.52518	-3.76164	-0.23646
μ [Debye]			0.98839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87077891	Eh
Final Single Point Energy	-1117.89368689
CPCM Dielectric	-0.02601298	Eh
Nuclear Repulsion	2215.58810036	Eh
Dispersion correction	-0.022907979	Eh

Report data

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