Phenothrin_RS_CONF1111_octanol

Title:	Phenothrin_RS_CONF1111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462136
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_RS_CONF1111_octanol
O	-1.707077	0.147148	-0.232501
O	-3.124103	-1.547975	0.073360
O	4.132415	-0.206328	0.051620
C	-5.378250	0.594413	-0.160481
C	-4.967050	0.640539	1.269119
C	-3.902980	0.725234	0.171645
C	-5.998850	1.843068	-0.742803
C	-5.943976	-0.670993	-0.755883
C	-5.087449	-0.531637	2.172418
C	-2.921609	-0.358990	0.000681
C	-4.275644	-0.789571	3.200560
C	-4.495363	-1.972118	4.093008
C	-3.080634	0.048529	3.534660
C	-0.634253	-0.771153	-0.432613
C	0.606461	0.011682	-0.750188
C	1.822073	-0.420843	-0.236915
C	0.576762	1.119726	-1.592891
C	2.996550	0.250095	-0.552037
C	1.754365	1.787046	-1.893218
C	2.971975	1.366196	-1.377191
C	5.346369	-0.151669	-0.574707
C	6.447238	0.129522	0.223352
C	5.506351	-0.431486	-1.926936
C	7.716538	0.131009	-0.336420
C	6.781214	-0.414115	-2.475176
C	7.890051	-0.133747	-1.687938
H	-5.111559	1.599982	1.760008
H	-3.484954	1.713608	0.019896
H	-5.591513	2.749768	-0.292920
H	-7.078261	1.848342	-0.576947
H	-5.828759	1.900849	-1.819845
H	-5.744700	-0.714050	-1.828516
H	-7.028484	-0.678715	-0.625898
H	-5.555702	-1.582682	-0.311048
H	-5.923518	-1.201973	1.994082
H	-4.606023	-1.663472	5.136051
H	-3.638507	-2.650757	4.061822
H	-5.383368	-2.540291	3.815440
H	-2.164383	-0.544441	3.463551
H	-3.133854	0.408399	4.565633
H	-2.966700	0.915189	2.886071
H	-0.872192	-1.449168	-1.257436
H	-0.482485	-1.380261	0.461714
H	1.862910	-1.279877	0.423068
H	-0.356572	1.469531	-2.014438
H	1.728510	2.655447	-2.538885
H	3.877809	1.910007	-1.612957
H	6.308434	0.337646	1.277041
H	4.653884	-0.666577	-2.551681
H	8.572395	0.346293	0.290306
H	6.905213	-0.630124	-3.528695
H	8.880651	-0.126477	-2.123236

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	1.426279
O1	C10	1.336277
O2	C10	1.208293
O3	C21	1.367098
O3	C18	1.364886
C4	C6	1.517842
C4	C7	1.511087
C4	C5	1.488277
C4	C8	1.508576
C5	C6	1.530969
C5	H27	1.087376
C5	C9	1.484736
C6	C10	1.472365
C6	H28	1.083816
C7	H29	1.091065
C7	H30	1.092092
C7	H31	1.091920
C8	H32	1.091836
C8	H33	1.092297
C8	H34	1.086191
C9	C11	1.335153
C9	H35	1.086354
C11	C12	1.497717
C11	C13	1.497359
C12	H36	1.093365
C12	H38	1.090146
C12	H37	1.093492
C13	H40	1.093272
C13	H41	1.088461
C13	H39	1.093703
C14	H43	1.092642
C14	H42	1.093916
C14	C15	1.501018
C15	C17	1.392405
C15	C16	1.388611
C16	H44	1.084059
C16	C18	1.388833
C17	C19	1.386456
C17	H45	1.082210
C18	C20	1.388224
C19	C20	1.387794
C19	H46	1.082439
C20	H47	1.082521
C21	C23	1.390113
C21	C22	1.388481
C22	C24	1.387252
C22	H48	1.082979
C23	C25	1.387856
C23	H49	1.082716
C24	H50	1.082416
C24	C26	1.388093
C25	C26	1.388477
C25	H51	1.082561
C26	H52	1.082047

Solvation input


CPCM Dielectric	-0.02547221Eh
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	-1117.86672706	Eh
Nuclear Repulsion	2140.99663639	Eh
Electronic Energy	-3258.86336346	Eh
One Electron Energy	-5771.57499812	Eh
Two Electron Energy	2512.71163466	Eh
Potential Energy	-2230.65812616	Eh
Kinetic Energy	1112.79139909	Eh
Virial Ratio	2.00456090
Dispersion correction	-0.023248503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.26746	30.57065	0.30319
y	0.74113	0.33790	1.07903
z	8.68711	-9.07466	-0.38755
μ [Debye]			3.01439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86672706	Eh
Final Single Point Energy	-1117.88997557
CPCM Dielectric	-0.02547221	Eh
Nuclear Repulsion	2140.99663639	Eh
Dispersion correction	-0.023248503	Eh

Report data

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