Phenothrin_RR_CONF139_octanol

Title:	Phenothrin_RR_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417471
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_CONF139_octanol
O	0.336474	-2.748299	0.336782
O	-0.372866	-0.897040	1.367747
O	3.198286	2.263335	-0.138082
C	-3.240882	-2.076240	0.944005
C	-2.903383	-1.226669	-0.230126
C	-1.928923	-2.313915	0.221406
C	-4.255753	-3.182657	0.779778
C	-3.272446	-1.446698	2.315242
C	-3.574419	-1.337066	-1.547566
C	-0.612674	-1.891850	0.724152
C	-3.073925	-0.855928	-2.689174
C	-3.825275	-0.970502	-3.979940
C	-1.746409	-0.165773	-2.778400
C	1.700195	-2.362764	0.543569
C	2.070967	-1.214808	-0.353134
C	2.496729	-0.012287	0.190881
C	1.946746	-1.340524	-1.735446
C	2.769005	1.065421	-0.642001
C	2.240829	-0.264899	-2.557847
C	2.641674	0.949525	-2.016636
C	2.521988	2.846602	0.897592
C	1.158035	2.671222	1.104785
C	3.260157	3.680705	1.728308
C	0.543063	3.331019	2.159882
C	2.628184	4.341148	2.771182
C	1.269242	4.166323	2.997170
H	-2.563201	-0.227596	0.029744
H	-1.901937	-3.202841	-0.398217
H	-5.271829	-2.794484	0.877443
H	-4.118644	-3.942309	1.551888
H	-4.182219	-3.683872	-0.185398
H	-4.291147	-1.126568	2.542803
H	-2.630812	-0.573336	2.400770
H	-2.975124	-2.161135	3.085474
H	-4.543932	-1.826194	-1.572768
H	-4.795773	-1.449727	-3.850288
H	-3.257971	-1.549617	-4.713444
H	-3.992459	0.013013	-4.427321
H	-1.877239	0.906991	-2.954045
H	-1.168004	-0.547370	-3.624373
H	-1.138983	-0.279959	-1.880830
H	2.274959	-3.255016	0.297224
H	1.884819	-2.123779	1.592307
H	2.594311	0.089161	1.265460
H	1.617774	-2.277032	-2.169303
H	2.144464	-0.363455	-3.631400
H	2.854195	1.798753	-2.653816
H	0.571704	2.030075	0.458706
H	4.321234	3.811023	1.553558
H	-0.518007	3.188683	2.321355
H	3.207294	4.990903	3.414970
H	0.780458	4.677066	3.816391

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	1.432178
O1	C10	1.335830
O2	C10	1.208871
O3	C18	1.368654
O3	C21	1.367553
C4	C8	1.509175
C4	C7	1.510329
C4	C6	1.516534
C4	C5	1.488039
C5	C9	1.482607
C5	H27	1.086924
C5	C6	1.528253
C6	C10	1.470851
C6	H28	1.083905
C7	H29	1.092075
C7	H30	1.091798
C7	H31	1.090041
C8	H34	1.091823
C8	H33	1.087093
C8	H32	1.091796
C9	C11	1.336135
C9	H35	1.086203
C11	C12	1.497909
C11	C13	1.498858
C12	H38	1.093344
C12	H37	1.093269
C12	H36	1.090107
C13	H41	1.089787
C13	H39	1.094893
C13	H40	1.093544
C14	H43	1.091353
C14	H42	1.089566
C14	C15	1.503114
C15	C16	1.386825
C15	C17	1.393564
C16	C18	1.388986
C16	H44	1.083759
C17	H45	1.083283
C17	C19	1.385568
C18	C20	1.385376
C19	H46	1.082366
C19	C20	1.388673
C20	H47	1.082752
C21	C23	1.389500
C21	C22	1.390703
C22	H48	1.082715
C22	C24	1.388075
C23	C25	1.386781
C23	H49	1.083238
C24	C26	1.387847
C24	H50	1.082683
C25	C26	1.388653
C25	H51	1.082595
C26	H52	1.082077

Solvation input


CPCM Dielectric	-0.02393625Eh
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	-1117.86804713	Eh
Nuclear Repulsion	2296.31134801	Eh
Electronic Energy	-3414.17939514	Eh
One Electron Energy	-6082.55926722	Eh
Two Electron Energy	2668.37987208	Eh
Potential Energy	-2230.67852360	Eh
Kinetic Energy	1112.81047647	Eh
Virial Ratio	2.00454486
Dispersion correction	-0.026376520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.89852	25.28557	-0.61294
y	-9.05339	8.15633	-0.89706
z	-6.70701	6.06958	-0.63743
μ [Debye]			3.20179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86804713	Eh
Final Single Point Energy	-1117.89442365
CPCM Dielectric	-0.02393625	Eh
Nuclear Repulsion	2296.31134801	Eh
Dispersion correction	-0.026376520	Eh

Report data

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