Phenothrin_RS_CONF263_octanol

Title:	Phenothrin_RS_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416985
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_CONF263_octanol
O	-1.230959	1.100378	-1.287005
O	-1.464297	1.082936	0.932425
O	3.888276	0.594975	-0.787997
C	-1.890522	-1.992723	0.555522
C	-3.245834	-1.379974	0.525696
C	-2.142853	-0.814740	-0.372611
C	-1.707500	-3.316232	-0.149546
C	-1.006111	-1.852183	1.768663
C	-3.809681	-0.614132	1.664554
C	-1.589713	0.526179	-0.131581
C	-4.750185	0.326066	1.544669
C	-5.290307	1.054770	2.736033
C	-5.290114	0.764732	0.216359
C	-0.660180	2.406029	-1.216354
C	0.710730	2.411836	-0.598479
C	1.649235	1.457778	-0.976004
C	1.059076	3.394038	0.321399
C	2.919990	1.486977	-0.418463
C	2.341038	3.428673	0.850210
C	3.276776	2.470440	0.493193
C	3.592239	-0.734178	-0.908311
C	4.236980	-1.432262	-1.920591
C	2.736447	-1.389397	-0.030253
C	4.026298	-2.797215	-2.050896
C	2.529092	-2.753357	-0.178854
C	3.168673	-3.463320	-1.186337
H	-3.984256	-1.928829	-0.054273
H	-2.225457	-1.070435	-1.422513
H	-0.677477	-3.437847	-0.492015
H	-2.359407	-3.410635	-1.019049
H	-1.933226	-4.145155	0.524711
H	0.046213	-1.909017	1.482042
H	-1.200711	-2.675865	2.458758
H	-1.147221	-0.925801	2.318099
H	-3.438495	-0.853517	2.656684
H	-6.367497	0.898832	2.839628
H	-5.144645	2.133609	2.631892
H	-4.812990	0.740294	3.664298
H	-5.215290	-0.005810	-0.550838
H	-4.745531	1.641203	-0.149368
H	-6.338964	1.058893	0.292066
H	-1.325472	3.091770	-0.686899
H	-0.609069	2.736232	-2.254507
H	1.392895	0.696968	-1.704325
H	0.327510	4.132348	0.625640
H	2.609917	4.195737	1.564844
H	4.273796	2.482919	0.915174
H	4.902583	-0.909262	-2.596109
H	2.240331	-0.851118	0.767837
H	4.532013	-3.338875	-2.839910
H	1.866902	-3.264304	0.508686
H	3.003121	-4.527245	-1.293170

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	1.339184
O1	C14	1.426711
O2	C10	1.207401
O3	C18	1.367407
O3	C21	1.367026
C4	C5	1.487690
C4	C8	1.507861
C4	C6	1.520771
C4	C7	1.510726
C5	C9	1.483723
C5	C6	1.530690
C5	H27	1.087600
C6	H28	1.083742
C6	C10	1.470416
C7	H29	1.092256
C7	H31	1.092103
C7	H30	1.090839
C8	H33	1.092040
C8	H34	1.086267
C8	H32	1.092139
C9	H35	1.086005
C9	C11	1.335250
C11	C12	1.497361
C11	C13	1.499453
C12	H37	1.093598
C12	H36	1.093337
C12	H38	1.090139
C13	H39	1.089920
C13	H41	1.091947
C13	H40	1.094773
C14	C15	1.503728
C14	H43	1.090600
C14	H42	1.092326
C15	C17	1.390051
C15	C16	1.390519
C16	H44	1.083971
C16	C18	1.387992
C17	H45	1.082983
C17	C19	1.387180
C18	C20	1.387664
C19	H46	1.082305
C19	C20	1.386101
C20	H47	1.082715
C21	C23	1.390208
C21	C22	1.388425
C22	H48	1.082996
C22	C24	1.387250
C23	H49	1.082970
C23	C25	1.387611
C24	C26	1.388049
C24	H50	1.082445
C25	H51	1.082716
C25	C26	1.388572
C26	H52	1.082015

Solvation input


CPCM Dielectric	-0.02675195Eh
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	-1117.86563756	Eh
Nuclear Repulsion	2314.91590045	Eh
Electronic Energy	-3432.78153801	Eh
One Electron Energy	-6119.79970432	Eh
Two Electron Energy	2687.01816630	Eh
Potential Energy	-2230.67143787	Eh
Kinetic Energy	1112.80580031	Eh
Virial Ratio	2.00454692
Dispersion correction	-0.026981823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.88844	24.13829	-0.75015
y	-8.90024	8.42655	-0.47369
z	7.91290	-8.62179	-0.70888
μ [Debye]			2.88651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86563756	Eh
Final Single Point Energy	-1117.89261939
CPCM Dielectric	-0.02675195	Eh
Nuclear Repulsion	2314.91590045	Eh
Dispersion correction	-0.026981823	Eh

Report data

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