Phenothrin_RR_CONF51_octanol

Title:	Phenothrin_RR_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410537
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_CONF51_octanol
O	0.695721	-2.134277	-1.517250
O	0.085124	-3.063743	0.420394
O	2.528748	2.191446	0.500251
C	-2.825987	-2.455389	-0.624689
C	-2.382840	-1.409443	0.343791
C	-1.489187	-1.773581	-0.841284
C	-3.876461	-2.127652	-1.659089
C	-2.893945	-3.885705	-0.148282
C	-2.995133	-0.070031	0.448792
C	-0.190912	-2.405560	-0.554583
C	-2.769096	0.811184	1.430216
C	-3.501738	2.117906	1.476888
C	-1.799034	0.597829	2.552989
C	2.074569	-2.383942	-1.227360
C	2.564505	-1.419331	-0.183085
C	2.338302	-0.058047	-0.370206
C	3.190901	-1.865177	0.972243
C	2.704816	0.843330	0.617612
C	3.588744	-0.949533	1.937729
C	3.334951	0.402025	1.776173
C	1.494344	2.727802	-0.215979
C	0.216304	2.180187	-0.230123
C	1.761516	3.910352	-0.893555
C	-0.785945	2.818549	-0.947274
C	0.744605	4.546923	-1.589573
C	-0.530798	4.000817	-1.628441
H	-2.017130	-1.817980	1.279942
H	-1.468280	-1.063172	-1.660077
H	-3.765669	-1.126693	-2.075455
H	-4.879496	-2.203221	-1.234342
H	-3.815958	-2.831381	-2.491519
H	-3.901434	-4.101020	0.213816
H	-2.204929	-4.098549	0.665878
H	-2.681969	-4.582880	-0.961489
H	-3.706430	0.206136	-0.323923
H	-4.059839	2.218374	2.412224
H	-4.208414	2.226524	0.653975
H	-2.808134	2.962176	1.442658
H	-1.133446	-0.250621	2.403922
H	-2.324977	0.447317	3.500288
H	-1.174526	1.484178	2.688604
H	2.586928	-2.231865	-2.177278
H	2.237668	-3.418922	-0.921927
H	1.866492	0.287440	-1.282063
H	3.358584	-2.924164	1.123684
H	4.077425	-1.294250	2.839826
H	3.622464	1.114813	2.538972
H	-0.006599	1.266421	0.306066
H	2.759001	4.331272	-0.867037
H	-1.776685	2.382882	-0.967009
H	0.956817	5.471452	-2.111059
H	-1.319949	4.492796	-2.181612

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	1.430940
O1	C10	1.336578
O2	C10	1.208297
O3	C21	1.367719
O3	C18	1.364621
C4	C6	1.516183
C4	C5	1.492761
C4	C8	1.509101
C4	C7	1.510262
C5	C6	1.528272
C5	H27	1.084908
C5	C9	1.476466
C6	H28	1.084223
C6	C10	1.472112
C7	H29	1.089750
C7	H30	1.091879
C7	H31	1.091712
C8	H32	1.092021
C8	H33	1.087613
C8	H34	1.091921
C9	C11	1.338217
C9	H35	1.085956
C11	C12	1.498821
C11	C13	1.499053
C12	H38	1.093183
C12	H36	1.093812
C12	H37	1.090126
C13	H39	1.088621
C13	H40	1.093913
C13	H41	1.092710
C14	C15	1.503669
C14	H43	1.091363
C14	H42	1.089946
C15	C17	1.387780
C15	C16	1.392579
C16	H44	1.083259
C16	C18	1.386578
C17	H45	1.082823
C17	C19	1.388829
C18	C20	1.390713
C19	H46	1.082321
C19	C20	1.384637
C20	H47	1.082863
C21	C23	1.388854
C21	C22	1.390492
C22	C24	1.387917
C22	H48	1.082660
C23	H49	1.082983
C23	C25	1.387001
C24	C26	1.388109
C24	H50	1.082479
C25	H51	1.082467
C25	C26	1.387946
C26	H52	1.082035

Solvation input


CPCM Dielectric	-0.02378534Eh
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	-1117.86784237	Eh
Nuclear Repulsion	2357.67134106	Eh
Electronic Energy	-3475.53918342	Eh
One Electron Energy	-6204.78773716	Eh
Two Electron Energy	2729.24855373	Eh
Potential Energy	-2230.67577383	Eh
Kinetic Energy	1112.80793147	Eh
Virial Ratio	2.00454698
Dispersion correction	-0.028564699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.32669	23.72018	-0.60651
y	-2.81859	3.25240	0.43381
z	2.72897	-3.42927	-0.70031
μ [Debye]			2.60019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86784237	Eh
Final Single Point Energy	-1117.89640706
CPCM Dielectric	-0.02378534	Eh
Nuclear Repulsion	2357.67134106	Eh
Dispersion correction	-0.028564699	Eh

Report data

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