Phenothrin_RS_CONF445_octanol

Title:	Phenothrin_RS_CONF445_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462259
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_CONF445_octanol
O	-1.774282	2.293708	-0.312489
O	-1.078921	0.607013	0.968328
O	3.950029	0.911470	-0.784489
C	-3.632795	-0.826814	-0.137724
C	-4.106329	-0.184455	1.129060
C	-3.327314	0.640939	0.105165
C	-4.668713	-1.092125	-1.204243
C	-2.544475	-1.870040	-0.109821
C	-3.574489	-0.526944	2.462078
C	-1.956708	1.134033	0.327089
C	-4.307217	-0.778506	3.553361
C	-3.640939	-1.112561	4.854905
C	-5.804675	-0.755244	3.619026
C	-0.468447	2.868991	-0.267076
C	0.523798	2.088770	-1.083068
C	1.779552	1.806362	-0.560363
C	0.201204	1.654871	-2.365219
C	2.707187	1.112743	-1.322493
C	1.132834	0.949461	-3.112306
C	2.393138	0.676140	-2.602117
C	4.485131	-0.347009	-0.785363
C	5.860088	-0.448247	-0.950199
C	3.711699	-1.483296	-0.577814
C	6.463811	-1.696436	-0.901897
C	4.329338	-2.725642	-0.540574
C	5.703321	-2.840660	-0.702425
H	-5.157559	0.081278	1.120483
H	-3.938061	1.330400	-0.465922
H	-5.151804	-2.057351	-1.038197
H	-4.212545	-1.116605	-2.196300
H	-5.448714	-0.329418	-1.215478
H	-1.986319	-1.869382	-1.048311
H	-2.997501	-2.857560	-0.000711
H	-1.829247	-1.752022	0.699038
H	-2.498166	-0.585306	2.566475
H	-3.942834	-0.415108	5.641348
H	-2.553688	-1.085684	4.781904
H	-3.930395	-2.108725	5.201042
H	-6.180417	-1.677733	4.071587
H	-6.292200	-0.645644	2.650705
H	-6.151772	0.062891	4.259061
H	-0.126946	2.979841	0.764092
H	-0.598112	3.870133	-0.679492
H	2.038721	2.122396	0.443536
H	-0.773821	1.865493	-2.786710
H	0.880584	0.615343	-4.110381
H	3.119063	0.135035	-3.196273
H	6.451048	0.444992	-1.110505
H	2.640343	-1.408488	-0.438011
H	7.536143	-1.771930	-1.029418
H	3.726254	-3.609557	-0.376939
H	6.177258	-3.812868	-0.670605

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	1.336857
O1	C14	1.427662
O2	C10	1.208076
O3	C18	1.369166
O3	C21	1.367518
C4	C8	1.507826
C4	C7	1.510291
C4	C5	1.497198
C4	C6	1.518754
C5	C9	1.475496
C5	C6	1.528562
C5	H27	1.084330
C6	C10	1.473415
C6	H28	1.083748
C7	H30	1.092184
C7	H29	1.092067
C7	H31	1.090986
C8	H33	1.091940
C8	H32	1.091926
C8	H34	1.086155
C9	H35	1.082948
C9	C11	1.338310
C11	C13	1.499078
C11	C12	1.499845
C12	H37	1.090030
C12	H38	1.093590
C12	H36	1.093652
C13	H41	1.095201
C13	H40	1.089651
C13	H39	1.094066
C14	H42	1.091887
C14	H43	1.090498
C14	C15	1.503043
C15	C17	1.391491
C15	C16	1.389206
C16	H44	1.083909
C16	C18	1.386527
C17	C19	1.386967
C17	H45	1.082908
C18	C20	1.388051
C19	H46	1.082321
C19	C20	1.386854
C20	H47	1.082951
C21	C22	1.388498
C21	C23	1.390116
C22	H48	1.082962
C22	C24	1.387368
C23	H49	1.083026
C23	C25	1.387908
C24	C26	1.388302
C24	H50	1.082523
C25	C26	1.388256
C25	H51	1.082494
C26	H52	1.082043

Solvation input


CPCM Dielectric	-0.02519926Eh
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	-1117.86724660	Eh
Nuclear Repulsion	2200.90484028	Eh
Electronic Energy	-3318.77208688	Eh
One Electron Energy	-5891.88200724	Eh
Two Electron Energy	2573.10992036	Eh
Potential Energy	-2230.66517350	Eh
Kinetic Energy	1112.79792689	Eh
Virial Ratio	2.00455547
Dispersion correction	-0.023394156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.34057	28.15485	-1.18572
y	-12.85051	12.70883	-0.14168
z	11.39556	-12.08104	-0.68548
μ [Debye]			3.49984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8672466	Eh
Final Single Point Energy	-1117.89064076
CPCM Dielectric	-0.02519926	Eh
Nuclear Repulsion	2200.90484028	Eh
Dispersion correction	-0.023394156	Eh

Report data

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