Phenothrin_RR_CONF75_octanol

Title:	Phenothrin_RR_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461874
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_CONF75_octanol
O	0.334755	-2.232621	-0.262615
O	-0.629488	-3.504439	-1.822714
O	2.686843	2.188264	-0.167073
C	-2.584794	-2.237299	0.907133
C	-2.115031	-0.907693	0.418251
C	-2.004355	-2.111930	-0.493495
C	-4.066670	-2.518525	0.964024
C	-1.805584	-2.932528	1.996223
C	-3.047519	0.200722	0.083250
C	-0.718534	-2.697335	-0.926335
C	-2.856851	1.081723	-0.902600
C	-3.824086	2.196050	-1.159218
C	-1.675895	1.043386	-1.820893
C	1.648138	-2.574820	-0.705822
C	2.571879	-1.472355	-0.275786
C	2.182436	-0.145553	-0.423782
C	3.832229	-1.764019	0.232774
C	3.036322	0.872556	-0.028454
C	4.692727	-0.734881	0.589385
C	4.297365	0.589252	0.475876
C	1.449340	2.613829	0.229644
C	0.759613	2.036904	1.291009
C	0.916460	3.702825	-0.447537
C	-0.474753	2.552909	1.658557
C	-0.313192	4.215690	-0.059030
C	-1.017887	3.641808	0.990363
H	-1.169883	-0.585038	0.848940
H	-2.745402	-2.178409	-1.283061
H	-4.615159	-2.039253	0.152710
H	-4.491814	-2.166415	1.906553
H	-4.256658	-3.591745	0.899610
H	-0.750712	-2.663996	2.006905
H	-1.875521	-4.017928	1.898398
H	-2.216267	-2.665383	2.972256
H	-3.924244	0.312514	0.715702
H	-3.324936	3.167698	-1.110073
H	-4.647167	2.202904	-0.444437
H	-4.250452	2.121247	-2.163364
H	-1.997611	0.957792	-2.862741
H	-0.994827	0.220594	-1.613326
H	-1.106643	1.974137	-1.750818
H	1.665192	-2.681310	-1.793042
H	1.949899	-3.531389	-0.273332
H	1.213673	0.099135	-0.842348
H	4.141947	-2.794700	0.354438
H	5.674646	-0.965284	0.981739
H	4.957134	1.393934	0.774729
H	1.172820	1.197766	1.835725
H	1.463224	4.145083	-1.271139
H	-1.010814	2.098238	2.481807
H	-0.724105	5.065301	-0.589335
H	-1.979953	4.039170	1.285728

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	1.328872
O1	C14	1.427763
O2	C10	1.209480
O3	C21	1.367444
O3	C18	1.368371
C4	C7	1.509398
C4	C8	1.508850
C4	C5	1.492493
C4	C6	1.521310
C5	H27	1.087614
C5	C6	1.514502
C5	C9	1.486722
C6	H28	1.084889
C6	C10	1.477628
C7	H31	1.091808
C7	H30	1.092286
C7	H29	1.090308
C8	H32	1.088567
C8	H34	1.092093
C8	H33	1.092041
C9	C11	1.335821
C9	H35	1.086803
C11	C12	1.497705
C11	C13	1.496459
C12	H36	1.093465
C12	H38	1.093477
C12	H37	1.090147
C13	H40	1.088083
C13	H39	1.093743
C13	H41	1.093278
C14	H43	1.092306
C14	H42	1.092556
C14	C15	1.501219
C15	C16	1.390673
C15	C17	1.390030
C16	H44	1.083315
C16	C18	1.386345
C17	H45	1.083065
C17	C19	1.388075
C18	C20	1.387386
C19	H46	1.082216
C19	C20	1.386551
C20	H47	1.082646
C21	C22	1.391065
C21	C23	1.388686
C22	H48	1.082408
C22	C24	1.387448
C23	H49	1.082988
C23	C25	1.387808
C24	C26	1.388229
C24	H50	1.082510
C25	H51	1.082549
C25	C26	1.388222
C26	H52	1.081993

Solvation input


CPCM Dielectric	-0.02516837Eh
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	-1117.86566680	Eh
Nuclear Repulsion	2369.32932451	Eh
Electronic Energy	-3487.19499131	Eh
One Electron Energy	-6227.51578304	Eh
Two Electron Energy	2740.32079173	Eh
Potential Energy	-2230.66994687	Eh
Kinetic Energy	1112.80428008	Eh
Virial Ratio	2.00454832
Dispersion correction	-0.030531441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.39001	22.21555	-0.17446
y	-0.75688	1.33833	0.58145
z	3.01360	-2.01880	0.99479
μ [Debye]			2.96219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8656668	Eh
Final Single Point Energy	-1117.89619824
CPCM Dielectric	-0.02516837	Eh
Nuclear Repulsion	2369.32932451	Eh
Dispersion correction	-0.030531441	Eh

Report data

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