Phenothrin_RR_CONF208_octanol

Title:	Phenothrin_RR_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410619
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_CONF208_octanol
O	-0.125092	-1.886252	-1.581863
O	-0.747382	0.071273	-0.699127
O	3.866594	1.696891	0.652334
C	-2.288262	-1.984816	1.190648
C	-3.234190	-1.206393	0.339417
C	-2.057625	-1.895926	-0.312730
C	-2.690417	-3.347585	1.698720
C	-1.385808	-1.235148	2.140147
C	-4.619558	-1.665605	0.057479
C	-0.938721	-1.110729	-0.863304
C	-5.303138	-1.384758	-1.054933
C	-6.710073	-1.861037	-1.250503
C	-4.736221	-0.585769	-2.188310
C	1.084737	-1.304472	-2.080782
C	2.062027	-1.055377	-0.966698
C	2.505241	0.231945	-0.698657
C	2.504416	-2.117721	-0.181600
C	3.370166	0.456424	0.365514
C	3.376535	-1.883803	0.869115
C	3.805961	-0.595785	1.156489
C	3.070485	2.806676	0.611394
C	1.714614	2.783659	0.918253
C	3.703046	4.003767	0.299144
C	0.996887	3.971948	0.895903
C	2.974601	5.183260	0.292995
C	1.617128	5.173911	0.585146
H	-3.116373	-0.127990	0.418881
H	-2.269739	-2.810917	-0.855206
H	-3.292580	-3.903127	0.979436
H	-3.266520	-3.264388	2.622746
H	-1.804886	-3.947765	1.917473
H	-1.857068	-1.173157	3.123239
H	-1.181323	-0.215806	1.817558
H	-0.429416	-1.746865	2.267187
H	-5.110735	-2.247297	0.832880
H	-6.794460	-2.476118	-2.150530
H	-7.394050	-1.019274	-1.388380
H	-7.067769	-2.449731	-0.405670
H	-3.725547	-0.226626	-2.000338
H	-5.364390	0.283446	-2.400533
H	-4.714562	-1.178776	-3.106743
H	0.876025	-0.391237	-2.641080
H	1.471942	-2.044249	-2.780897
H	2.164244	1.055458	-1.314687
H	2.170430	-3.126491	-0.392211
H	3.723058	-2.708618	1.478206
H	4.479150	-0.407424	1.983363
H	1.212243	1.858343	1.171512
H	4.761105	4.006557	0.067956
H	-0.059782	3.951691	1.129957
H	3.473532	6.113147	0.051636
H	1.048717	6.094526	0.573588

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	1.432157
O1	C10	1.334075
O2	C10	1.208592
O3	C21	1.366414
O3	C18	1.366552
C4	C7	1.508975
C4	C6	1.523562
C4	C5	1.491749
C4	C8	1.509296
C5	H27	1.087726
C5	C9	1.486475
C5	C6	1.511640
C6	H28	1.084657
C6	C10	1.473639
C7	H30	1.092081
C7	H29	1.090228
C7	H31	1.091895
C8	H32	1.091970
C8	H33	1.088548
C8	H34	1.092098
C9	C11	1.335521
C9	H35	1.086677
C11	C13	1.498106
C11	C12	1.498184
C12	H38	1.090069
C12	H36	1.093387
C12	H37	1.093343
C13	H41	1.093456
C13	H40	1.093238
C13	H39	1.088935
C14	C15	1.502773
C14	H42	1.091555
C14	H43	1.089660
C15	C17	1.393076
C15	C16	1.387618
C16	H44	1.083488
C16	C18	1.389585
C17	C19	1.385392
C17	H45	1.083292
C18	C20	1.386615
C19	H46	1.082308
C19	C20	1.387797
C20	H47	1.082767
C21	C22	1.390352
C21	C23	1.389482
C22	H48	1.082925
C22	C24	1.388403
C23	H49	1.083026
C23	C25	1.386317
C24	H50	1.082470
C24	C26	1.387798
C25	H51	1.082532
C25	C26	1.388587
C26	H52	1.082015

Solvation input


CPCM Dielectric	-0.02360161Eh
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	-1117.86864873	Eh
Nuclear Repulsion	2252.56939898	Eh
Electronic Energy	-3370.43804771	Eh
One Electron Energy	-5995.08770044	Eh
Two Electron Energy	2624.64965273	Eh
Potential Energy	-2230.67208644	Eh
Kinetic Energy	1112.80343771	Eh
Virial Ratio	2.00455176
Dispersion correction	-0.025216945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.14134	29.49079	-0.65055
y	-11.52678	10.50369	-1.02309
z	1.13349	-1.41302	-0.27953
μ [Debye]			3.16255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86864873	Eh
Final Single Point Energy	-1117.89386567
CPCM Dielectric	-0.02360161	Eh
Nuclear Repulsion	2252.56939898	Eh
Dispersion correction	-0.025216945	Eh

Report data

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