Phenothrin_RR_CONF615_octanol

Title:	Phenothrin_RR_CONF615_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461852
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF615_octanol
O	-0.040009	-1.640861	-1.368508
O	0.157564	-3.688364	-0.493634
O	3.514471	1.912451	0.693337
C	-2.117365	-1.415049	0.957771
C	-2.747667	-1.333860	-0.403705
C	-1.827683	-2.483554	-0.085037
C	-2.962781	-1.848391	2.129502
C	-1.057913	-0.403825	1.326175
C	-4.189475	-1.614328	-0.621871
C	-0.479911	-2.673522	-0.658160
C	-5.143683	-0.686395	-0.733559
C	-6.570938	-1.065875	-0.986313
C	-4.885693	0.784758	-0.623882
C	1.310893	-1.665193	-1.855242
C	2.268226	-1.211101	-0.790503
C	2.421817	0.153199	-0.558196
C	2.979285	-2.126795	-0.022478
C	3.270883	0.592308	0.448571
C	3.833380	-1.675785	0.974092
C	3.976607	-0.320563	1.222317
C	2.554267	2.863080	0.480555
C	1.235180	2.688898	0.882032
C	2.966165	4.055413	-0.097515
C	0.325301	3.716716	0.681446
C	2.048716	5.080976	-0.276946
C	0.724213	4.914578	0.102758
H	-2.325588	-0.563353	-1.041464
H	-2.309837	-3.435562	0.113720
H	-2.336174	-2.233396	2.936801
H	-3.677445	-2.627806	1.865937
H	-3.529172	-1.002145	2.525541
H	-0.587216	0.055033	0.459236
H	-0.272456	-0.852480	1.938916
H	-1.507707	0.400935	1.911845
H	-4.477582	-2.659068	-0.699986
H	-6.705713	-2.146144	-1.044401
H	-6.933003	-0.631942	-1.922493
H	-7.226042	-0.685913	-0.197848
H	-5.519694	1.227926	0.148427
H	-5.137328	1.296257	-1.556910
H	-3.852208	1.025171	-0.379155
H	1.311275	-0.972912	-2.696021
H	1.569499	-2.654665	-2.232955
H	1.883669	0.863133	-1.175611
H	2.874192	-3.188064	-0.203895
H	4.388912	-2.386877	1.571702
H	4.639594	0.032072	2.002519
H	0.915612	1.766936	1.351555
H	3.999197	4.180224	-0.397663
H	-0.703346	3.577867	0.988901
H	2.374091	6.011340	-0.724359
H	0.009406	5.713163	-0.045794

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	1.436119
O1	C10	1.328344
O2	C10	1.209689
O3	C18	1.364560
O3	C21	1.367832
C4	C6	1.520877
C4	C7	1.508465
C4	C5	1.502494
C4	C8	1.510210
C5	C6	1.506558
C5	C9	1.484947
C5	H27	1.085619
C6	H28	1.085493
C6	C10	1.476837
C7	H29	1.092061
C7	H31	1.092601
C7	H30	1.089816
C8	H33	1.092559
C8	H32	1.087975
C8	H34	1.092228
C9	H35	1.086549
C9	C11	1.335682
C11	C13	1.497624
C11	C12	1.498315
C12	H36	1.090192
C12	H38	1.093256
C12	H37	1.093536
C13	H41	1.088936
C13	H40	1.093386
C13	H39	1.093077
C14	H43	1.090229
C14	H42	1.089111
C14	C15	1.502117
C15	C16	1.392434
C15	C17	1.390670
C16	C18	1.388276
C16	H44	1.083887
C17	H45	1.081780
C17	C19	1.387818
C18	C20	1.389267
C19	C20	1.385192
C19	H46	1.082315
C20	H47	1.082875
C21	C22	1.389789
C21	C23	1.387618
C22	C24	1.387272
C22	H48	1.082862
C23	H49	1.082969
C23	C25	1.387691
C24	C26	1.388843
C24	H50	1.082554
C25	C26	1.387866
C25	H51	1.082416
C26	H52	1.082014

Solvation input


CPCM Dielectric	-0.02499880Eh
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	-1117.86688893	Eh
Nuclear Repulsion	2270.54354825	Eh
Electronic Energy	-3388.41043718	Eh
One Electron Energy	-6030.07612346	Eh
Two Electron Energy	2641.66568628	Eh
Potential Energy	-2230.67334519	Eh
Kinetic Energy	1112.80645626	Eh
Virial Ratio	2.00454745
Dispersion correction	-0.026470818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.02360	30.04828	-0.97532
y	0.23360	1.11757	1.35117
z	3.07183	-3.23814	-0.16631
μ [Debye]			4.25672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86688893	Eh
Final Single Point Energy	-1117.89335975
CPCM Dielectric	-0.0249988	Eh
Nuclear Repulsion	2270.54354825	Eh
Dispersion correction	-0.026470818	Eh

Report data

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