Phenothrin_RR_CONF900_octanol

Title:	Phenothrin_RR_CONF900_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461895
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_RR_CONF900_octanol
O	0.327422	-2.037971	0.210532
O	-0.884486	-2.398133	2.055896
O	3.475982	2.356827	-0.257023
C	-3.086054	-3.235078	-0.020738
C	-3.330852	-1.823216	0.393075
C	-1.950818	-2.225198	-0.084239
C	-3.591962	-3.703501	-1.363790
C	-3.101665	-4.318790	1.027707
C	-4.165128	-0.901025	-0.420571
C	-0.818758	-2.239909	0.858997
C	-3.861812	0.359521	-0.740588
C	-4.793718	1.194088	-1.565389
C	-2.598570	1.051368	-0.328485
C	1.551114	-1.987583	0.959154
C	2.508928	-1.158819	0.159332
C	2.527344	0.219528	0.343190
C	3.341558	-1.742555	-0.788377
C	3.372687	1.006906	-0.426593
C	4.187844	-0.946802	-1.547545
C	4.204095	0.428464	-1.377255
C	2.383172	3.089694	0.123647
C	2.556454	4.012881	1.144189
C	1.159570	2.966232	-0.523648
C	1.494200	4.824902	1.516978
C	0.103964	3.777653	-0.134164
C	0.264594	4.707858	0.884946
H	-3.398886	-1.681640	1.469837
H	-1.686124	-1.904484	-1.085520
H	-2.997194	-4.545655	-1.723449
H	-3.549403	-2.922782	-2.123649
H	-4.628217	-4.040862	-1.292063
H	-4.104137	-4.747001	1.091566
H	-2.840851	-3.959138	2.020313
H	-2.416555	-5.129569	0.771022
H	-5.118035	-1.299641	-0.759829
H	-4.303772	1.538769	-2.480086
H	-5.101629	2.092469	-1.023858
H	-5.693121	0.648683	-1.851467
H	-2.830782	1.977700	0.203366
H	-2.013103	1.338526	-1.206260
H	-1.961522	0.452170	0.318898
H	1.923656	-3.004646	1.100535
H	1.383810	-1.546360	1.942259
H	1.886908	0.666892	1.094626
H	3.330810	-2.815968	-0.931842
H	4.838100	-1.398537	-2.285413
H	4.861321	1.052411	-1.969951
H	3.517042	4.098576	1.636676
H	1.029597	2.251607	-1.327110
H	1.630900	5.547391	2.311296
H	-0.848605	3.687357	-0.640182
H	-0.562640	5.339725	1.180377

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	1.332297
O1	C14	1.435408
O2	C10	1.209100
O3	C18	1.364445
O3	C21	1.369758
C4	C8	1.507950
C4	C5	1.491483
C4	C7	1.509686
C4	C6	1.520740
C5	H27	1.088158
C5	C6	1.514567
C5	C9	1.486093
C6	C10	1.473591
C6	H28	1.084197
C7	H29	1.091937
C7	H30	1.090284
C7	H31	1.092145
C8	H33	1.087493
C8	H32	1.091967
C8	H34	1.092074
C9	C11	1.335435
C9	H35	1.087209
C11	C13	1.498086
C11	C12	1.498415
C12	H36	1.093400
C12	H38	1.090061
C12	H37	1.093231
C13	H41	1.088105
C13	H39	1.093105
C13	H40	1.093490
C14	H43	1.090488
C14	H42	1.092334
C14	C15	1.497990
C15	C17	1.390026
C15	C16	1.390677
C16	C18	1.388213
C16	H44	1.083951
C17	C19	1.387717
C17	H45	1.083011
C18	C20	1.389098
C19	C20	1.385864
C19	H46	1.082288
C20	H47	1.082841
C21	C23	1.389761
C21	C22	1.387014
C22	H48	1.082874
C22	C24	1.388068
C23	C25	1.387230
C23	H49	1.083113
C24	C26	1.387478
C24	H50	1.082413
C25	C26	1.389125
C25	H51	1.082403
C26	H52	1.082059

Solvation input


CPCM Dielectric	-0.02463736Eh
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	-1117.86847611	Eh
Nuclear Repulsion	2246.78059146	Eh
Electronic Energy	-3364.64906757	Eh
One Electron Energy	-5982.71084428	Eh
Two Electron Energy	2618.06177670	Eh
Potential Energy	-2230.68385598	Eh
Kinetic Energy	1112.81537987	Eh
Virial Ratio	2.00454082
Dispersion correction	-0.024902573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.57148	27.23016	-0.34132
y	-7.72930	7.92884	0.19954
z	-5.43756	4.46102	-0.97654
μ [Debye]			2.67788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86847611	Eh
Final Single Point Energy	-1117.89337868
CPCM Dielectric	-0.02463736	Eh
Nuclear Repulsion	2246.78059146	Eh
Dispersion correction	-0.024902573	Eh

Report data

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