Phenothrin_RS_CONF297_octanol

Title:	Phenothrin_RS_CONF297_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410150
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_CONF297_octanol
O	-1.055340	0.879711	-1.521805
O	-1.700159	1.585104	0.493858
O	4.045876	0.654581	-0.557445
C	-1.815279	-1.470236	1.142805
C	-3.208028	-1.143749	0.700127
C	-2.018263	-0.709873	-0.156171
C	-1.357781	-2.899849	0.976165
C	-1.214557	-0.804669	2.355441
C	-4.090879	-0.192202	1.400823
C	-1.601596	0.694172	-0.316085
C	-5.389222	-0.407454	1.640412
C	-6.222790	0.621488	2.341232
C	-6.123044	-1.653069	1.220118
C	-0.468246	2.155656	-1.792219
C	0.819243	2.340737	-1.039467
C	1.820373	1.380528	-1.158989
C	1.021034	3.455246	-0.236734
C	3.007908	1.535023	-0.458866
C	2.223616	3.611621	0.439066
C	3.217042	2.651823	0.341938
C	3.824457	-0.673771	-0.800279
C	4.657345	-1.293765	-1.720630
C	2.859806	-1.401794	-0.113329
C	4.525537	-2.655414	-1.953587
C	2.730678	-2.759544	-0.366565
C	3.559011	-3.392388	-1.284142
H	-3.732292	-1.976787	0.243897
H	-1.874495	-1.300912	-1.053034
H	-1.643949	-3.498965	1.843217
H	-0.270617	-2.953658	0.881780
H	-1.790588	-3.368680	0.091382
H	-1.594752	0.192579	2.555314
H	-0.129174	-0.732512	2.257172
H	-1.421086	-1.413029	3.238371
H	-3.661003	0.740533	1.743808
H	-7.073284	0.923567	1.723174
H	-5.653415	1.517546	2.588832
H	-6.644877	0.222262	3.267732
H	-5.555251	-2.564366	1.410318
H	-6.361696	-1.637894	0.153288
H	-7.070476	-1.746947	1.751839
H	-1.169531	2.963912	-1.577034
H	-0.289291	2.149993	-2.867526
H	1.669152	0.521290	-1.801867
H	0.239899	4.198344	-0.136061
H	2.382955	4.480232	1.064751
H	4.150542	2.764333	0.879006
H	5.407315	-0.714085	-2.244249
H	2.215866	-0.922833	0.614285
H	5.179031	-3.137246	-2.669428
H	1.978683	-3.327310	0.166552
H	3.453456	-4.452672	-1.472544

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	1.430328
O1	C10	1.336630
O2	C10	1.208090
O3	C21	1.368398
O3	C18	1.364651
C4	C6	1.518780
C4	C8	1.508089
C4	C7	1.510254
C4	C5	1.497434
C5	C6	1.528737
C5	H27	1.084874
C5	C9	1.475074
C6	C10	1.473271
C6	H28	1.083679
C7	H31	1.090855
C7	H29	1.092067
C7	H30	1.092579
C8	H34	1.091935
C8	H32	1.085818
C8	H33	1.092209
C9	C11	1.337696
C9	H35	1.082787
C11	C12	1.498234
C11	C13	1.505556
C12	H36	1.093886
C12	H37	1.090144
C12	H38	1.093591
C13	H41	1.090490
C13	H39	1.090425
C13	H40	1.093303
C14	H43	1.090111
C14	C15	1.502837
C14	H42	1.091505
C15	C17	1.388247
C15	C16	1.392318
C16	C18	1.387184
C16	H44	1.083720
C17	H45	1.082821
C17	C19	1.388295
C18	C20	1.390060
C19	H46	1.082292
C19	C20	1.384753
C20	H47	1.082831
C21	C22	1.387494
C21	C23	1.390133
C22	H48	1.082895
C22	C24	1.387707
C23	C25	1.387187
C23	H49	1.083275
C24	C26	1.387609
C24	H50	1.082425
C25	H51	1.082621
C25	C26	1.388731
C26	H52	1.082053

Solvation input


CPCM Dielectric	-0.02541503Eh
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	-1117.86582094	Eh
Nuclear Repulsion	2270.08532669	Eh
Electronic Energy	-3387.95114762	Eh
One Electron Energy	-6029.85970081	Eh
Two Electron Energy	2641.90855319	Eh
Potential Energy	-2230.66868909	Eh
Kinetic Energy	1112.80286815	Eh
Virial Ratio	2.00454973
Dispersion correction	-0.025243767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.44740	27.00290	-0.44449
y	-12.25787	11.15450	-1.10337
z	11.75418	-12.32810	-0.57392
μ [Debye]			3.35708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86582094	Eh
Final Single Point Energy	-1117.8910647
CPCM Dielectric	-0.02541503	Eh
Nuclear Repulsion	2270.08532669	Eh
Dispersion correction	-0.025243767	Eh

Report data

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