Phenothrin_RS_CONF55_octanol

Title:	Phenothrin_RS_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462280
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_CONF55_octanol
O	-1.731731	1.103704	-0.461378
O	-3.845300	1.715691	-0.128850
O	3.321811	0.831237	-0.046281
C	-2.705755	-1.729051	-0.980617
C	-2.532642	-1.648895	0.496883
C	-3.368684	-0.588904	-0.229152
C	-3.672073	-2.762589	-1.513253
C	-1.535364	-1.503061	-1.906563
C	-1.227167	-1.359629	1.138408
C	-3.017470	0.841711	-0.269909
C	-1.094739	-0.807871	2.347220
C	0.250765	-0.609777	2.971847
C	-2.281146	-0.357736	3.153821
C	-1.319481	2.469175	-0.422403
C	0.145469	2.536390	-0.740973
C	1.036459	1.590270	-0.241836
C	0.622065	3.597428	-1.502491
C	2.389153	1.700921	-0.534756
C	1.979781	3.711549	-1.763586
C	2.869477	2.759773	-1.294528
C	3.058356	-0.503452	0.084638
C	2.310869	-1.218064	-0.843821
C	3.637227	-1.146725	1.170905
C	2.134515	-2.582964	-0.663923
C	3.462967	-2.513353	1.330011
C	2.704842	-3.236967	0.419716
H	-3.166498	-2.318267	1.075040
H	-4.438648	-0.704043	-0.098658
H	-4.508253	-2.929725	-0.833162
H	-3.168424	-3.720488	-1.659903
H	-4.083759	-2.454091	-2.476480
H	-1.068161	-2.463126	-2.136463
H	-0.762016	-0.856396	-1.502161
H	-1.868487	-1.069759	-2.851612
H	-0.331595	-1.661362	0.602515
H	1.056385	-0.995796	2.347081
H	0.309483	-1.111330	3.942085
H	0.446729	0.449075	3.162235
H	-1.974373	0.172721	4.055428
H	-2.897231	-1.202771	3.472029
H	-2.934232	0.310925	2.589052
H	-1.512502	2.879758	0.573093
H	-1.886909	3.063905	-1.141130
H	0.677436	0.775165	0.375058
H	-0.067518	4.335838	-1.892845
H	2.347553	4.540528	-2.354228
H	3.928008	2.834430	-1.509578
H	1.870179	-0.725966	-1.701614
H	4.220624	-0.577336	1.883878
H	1.548521	-3.137946	-1.385367
H	3.916265	-3.010713	2.177858
H	2.563942	-4.301855	0.549782

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	1.426878
O1	C10	1.326056
O2	C10	1.212040
O3	C18	1.365580
O3	C21	1.366727
C4	C5	1.489765
C4	C7	1.511844
C4	C8	1.509391
C4	C6	1.517929
C5	C9	1.483069
C5	H27	1.088163
C5	C6	1.532865
C6	H28	1.084024
C6	C10	1.473659
C7	H31	1.091999
C7	H30	1.092126
C7	H29	1.090713
C8	H33	1.086178
C8	H34	1.091714
C8	H32	1.092180
C9	H35	1.086404
C9	C11	1.335365
C11	C13	1.503592
C11	C12	1.496590
C12	H36	1.090122
C12	H37	1.093785
C12	H38	1.093534
C13	H39	1.090133
C13	H41	1.092059
C13	H40	1.093115
C14	H43	1.091901
C14	H42	1.094005
C14	C15	1.500694
C15	C17	1.390272
C15	C16	1.392172
C16	C18	1.388462
C16	H44	1.083444
C17	H45	1.083121
C17	C19	1.387295
C18	C20	1.388932
C19	H46	1.082276
C19	C20	1.384721
C20	H47	1.082732
C21	C23	1.388837
C21	C22	1.389764
C22	C24	1.387954
C22	H48	1.082671
C23	H49	1.082999
C23	C25	1.386850
C24	H50	1.082532
C24	C26	1.388260
C25	H51	1.082447
C25	C26	1.388167
C26	H52	1.082015

Solvation input


CPCM Dielectric	-0.02452607Eh
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	-1117.86265489	Eh
Nuclear Repulsion	2392.74652326	Eh
Electronic Energy	-3510.60917815	Eh
One Electron Energy	-6274.39927771	Eh
Two Electron Energy	2763.79009956	Eh
Potential Energy	-2230.65941933	Eh
Kinetic Energy	1112.79676443	Eh
Virial Ratio	2.00455240
Dispersion correction	-0.031523595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.96648	11.53828	0.57180
y	-13.24817	12.30834	-0.93982
z	5.09522	-5.12028	-0.02506
μ [Debye]			2.79697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86265489	Eh
Final Single Point Energy	-1117.89417849
CPCM Dielectric	-0.02452607	Eh
Nuclear Repulsion	2392.74652326	Eh
Dispersion correction	-0.031523595	Eh

Report data

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