Phenothrin_RS_CONF290_octanol

Title:	Phenothrin_RS_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406013
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_CONF290_octanol
O	-1.952183	1.374577	-1.912118
O	-1.072305	-0.628277	-1.474415
O	3.586502	0.941488	-0.166988
C	-3.762641	-1.407090	-0.187943
C	-3.340390	-0.336496	0.777032
C	-3.297725	-0.085262	-0.737986
C	-5.250223	-1.645576	-0.312562
C	-2.960751	-2.678435	-0.332305
C	-2.100212	-0.403762	1.571740
C	-1.998480	0.142666	-1.398122
C	-1.959465	-0.037581	2.851101
C	-0.621653	-0.126098	3.523296
C	-3.056664	0.488022	3.726141
C	-0.689440	1.832738	-2.407015
C	0.279989	2.050519	-1.279024
C	1.497042	1.385790	-1.262671
C	-0.052748	2.903871	-0.228499
C	2.367837	1.565691	-0.195183
C	0.828304	3.083973	0.824985
C	2.042254	2.409099	0.853797
C	3.652582	-0.415597	-0.312316
C	4.834908	-0.927489	-0.832629
C	2.624704	-1.268430	0.074527
C	4.987862	-2.299223	-0.963810
C	2.790732	-2.638876	-0.071590
C	3.966948	-3.162649	-0.588980
H	-4.159172	0.191814	1.251792
H	-4.077971	0.579346	-1.092457
H	-5.495912	-2.073862	-1.286879
H	-5.824194	-0.724169	-0.202276
H	-5.595227	-2.343613	0.452928
H	-1.905368	-2.574246	-0.099964
H	-3.039813	-3.074779	-1.346317
H	-3.368336	-3.433124	0.343619
H	-1.213125	-0.773912	1.069544
H	-0.650707	-0.812391	4.374135
H	-0.319923	0.846236	3.922611
H	0.161265	-0.464958	2.844248
H	-4.046355	0.437400	3.276730
H	-2.868362	1.530186	3.998057
H	-3.095554	-0.070363	4.664865
H	-0.918852	2.771110	-2.911457
H	-0.286686	1.143475	-3.151546
H	1.759596	0.718112	-2.075143
H	-0.999962	3.429128	-0.232334
H	0.567967	3.747875	1.639085
H	2.729346	2.538151	1.680547
H	5.628542	-0.253263	-1.130071
H	1.701247	-0.881446	0.486953
H	5.910898	-2.692511	-1.370194
H	1.987690	-3.299863	0.228367
H	4.087048	-4.232336	-0.698915

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	1.335642
O1	C14	1.431557
O2	C10	1.207466
O3	C18	1.369514
O3	C21	1.366443
C4	C6	1.505298
C4	C5	1.501880
C4	C7	1.511723
C4	C8	1.510028
C5	C6	1.536300
C5	C9	1.474492
C5	H27	1.083934
C6	H28	1.084499
C6	C10	1.475049
C7	H30	1.091145
C7	H29	1.092285
C7	H31	1.091906
C8	H33	1.091586
C8	H34	1.092041
C8	H32	1.085666
C9	H35	1.084498
C9	C11	1.338156
C11	C13	1.498599
C11	C12	1.499807
C12	H36	1.093512
C12	H37	1.093584
C12	H38	1.090364
C13	H40	1.093390
C13	H39	1.088127
C13	H41	1.092936
C14	H42	1.089786
C14	C15	1.503192
C14	H43	1.091614
C15	C16	1.386849
C15	C17	1.393745
C16	C18	1.389309
C16	H44	1.083900
C17	C19	1.385106
C17	H45	1.083108
C18	C20	1.384811
C19	C20	1.389230
C19	H46	1.082266
C20	H47	1.082712
C21	C23	1.390505
C21	C22	1.389480
C22	C24	1.386455
C22	H48	1.083008
C23	C25	1.388178
C23	H49	1.082878
C24	H50	1.082506
C24	C26	1.388621
C25	H51	1.082476
C25	C26	1.387629
C26	H52	1.082007

Solvation input


CPCM Dielectric	-0.02546286Eh
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	-1117.86603313	Eh
Nuclear Repulsion	2324.63137584	Eh
Electronic Energy	-3442.49740897	Eh
One Electron Energy	-6139.44290868	Eh
Two Electron Energy	2696.94549971	Eh
Potential Energy	-2230.67132455	Eh
Kinetic Energy	1112.80529143	Eh
Virial Ratio	2.00454773
Dispersion correction	-0.026789618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.52378	20.28319	-1.24060
y	-9.02388	9.51985	0.49597
z	14.02452	-13.64744	0.37708
μ [Debye]			3.52866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86603313	Eh
Final Single Point Energy	-1117.89282275
CPCM Dielectric	-0.02546286	Eh
Nuclear Repulsion	2324.63137584	Eh
Dispersion correction	-0.026789618	Eh

Report data

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