Phenothrin_RS_CONF37_octanol

Title:	Phenothrin_RS_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405978
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_RS_CONF37_octanol
O	-2.397054	1.710410	-1.312707
O	-2.298201	-0.512204	-1.521264
O	2.519500	-0.722285	-0.514375
C	-4.867981	-0.598576	0.218088
C	-3.747359	-0.491563	1.193399
C	-3.837068	0.493680	0.018962
C	-6.221040	-0.101570	0.672370
C	-4.967212	-1.771521	-0.725549
C	-2.667159	-1.504842	1.289583
C	-2.786723	0.467201	-1.010853
C	-1.431165	-1.261495	1.733328
C	-0.409403	-2.352377	1.832337
C	-0.958104	0.095971	2.152412
C	-1.242595	1.871505	-2.148213
C	0.009093	1.759090	-1.324605
C	0.754346	0.587128	-1.317489
C	0.407588	2.830478	-0.528366
C	1.882912	0.484895	-0.513074
C	1.539271	2.721280	0.263134
C	2.284016	1.549646	0.283337
C	3.856953	-0.783893	-0.218517
C	4.258561	-1.596633	0.829875
C	4.788703	-0.096356	-0.986066
C	5.612929	-1.729998	1.106587
C	6.137665	-0.231800	-0.694086
C	6.554934	-1.047499	0.350396
H	-3.999834	-0.011981	2.135675
H	-4.161786	1.492654	0.286156
H	-6.827134	0.220958	-0.176694
H	-6.136955	0.741471	1.359764
H	-6.767332	-0.894372	1.187762
H	-4.009009	-2.196339	-1.009854
H	-5.485670	-1.482388	-1.641842
H	-5.553508	-2.565130	-0.257219
H	-2.918451	-2.520987	0.999808
H	-0.816930	-3.324940	1.555585
H	-0.009973	-2.430612	2.847237
H	0.444123	-2.146956	1.179944
H	-0.008146	0.340922	1.670658
H	-0.768524	0.122762	3.229644
H	-1.664948	0.891264	1.921017
H	-1.339221	2.872309	-2.567248
H	-1.250249	1.159104	-2.973768
H	0.461153	-0.255498	-1.931522
H	-0.162391	3.751659	-0.534250
H	1.850647	3.554976	0.879406
H	3.157994	1.477993	0.918079
H	3.519276	-2.123169	1.420648
H	4.466469	0.531120	-1.808251
H	5.928531	-2.365656	1.923820
H	6.866583	0.298581	-1.293278
H	7.609247	-1.152802	0.570125

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	1.337358
O1	C14	1.434154
O2	C10	1.207645
O3	C21	1.371170
O3	C18	1.364745
C4	C7	1.511342
C4	C8	1.508674
C4	C5	1.489455
C4	C6	1.515076
C5	H27	1.087026
C5	C9	1.484189
C5	C6	1.535596
C6	H28	1.083874
C6	C10	1.471205
C7	H31	1.092062
C7	H30	1.091008
C7	H29	1.091918
C8	H33	1.091783
C8	H34	1.092196
C8	H32	1.086026
C9	C11	1.335593
C9	H35	1.086125
C11	C12	1.497940
C11	C13	1.497375
C12	H38	1.093765
C12	H37	1.093475
C12	H36	1.090206
C13	H41	1.088882
C13	H40	1.094115
C13	H39	1.092936
C14	H42	1.089282
C14	H43	1.090465
C14	C15	1.502561
C15	C16	1.388866
C15	C17	1.393078
C16	C18	1.389675
C16	H44	1.083059
C17	H45	1.083275
C17	C19	1.385317
C18	C20	1.388830
C19	H46	1.082495
C19	C20	1.388445
C20	H47	1.082529
C21	C23	1.389243
C21	C22	1.385987
C22	H48	1.082957
C22	C24	1.388765
C23	H49	1.083305
C23	C25	1.386829
C24	H50	1.082375
C24	C26	1.387445
C25	C26	1.389396
C25	H51	1.082431
C26	H52	1.082102

Solvation input


CPCM Dielectric	-0.02467122Eh
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	-1117.86593499	Eh
Nuclear Repulsion	2304.55055732	Eh
Electronic Energy	-3422.41649231	Eh
One Electron Energy	-6099.44509382	Eh
Two Electron Energy	2677.02860151	Eh
Potential Energy	-2230.67414653	Eh
Kinetic Energy	1112.80821154	Eh
Virial Ratio	2.00454501
Dispersion correction	-0.028134695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.00565	17.39363	0.38798
y	-5.15197	6.31048	1.15851
z	10.19600	-9.44391	0.75209
μ [Debye]			3.64667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86593499	Eh
Final Single Point Energy	-1117.89406969
CPCM Dielectric	-0.02467122	Eh
Nuclear Repulsion	2304.55055732	Eh
Dispersion correction	-0.028134695	Eh

Report data

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