Phenothrin_RS_CONF244_octanol

Title:	Phenothrin_RS_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406037
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_RS_CONF244_octanol
O	-2.426554	1.805773	-1.405489
O	-1.796902	-0.333094	-1.480938
O	3.237494	0.425050	-1.404627
C	-4.461368	-1.012949	-0.066277
C	-3.582700	-0.528373	1.036062
C	-3.749368	0.309972	-0.243349
C	-5.951868	-0.888126	0.154209
C	-4.100718	-2.231753	-0.879933
C	-2.290416	-1.163810	1.385974
C	-2.571748	0.511363	-1.101141
C	-1.389572	-0.629947	2.216445
C	-0.133046	-1.359526	2.580899
C	-1.556377	0.712744	2.861026
C	-1.243290	2.179355	-2.116591
C	-0.014175	2.041492	-1.261823
C	1.060178	1.276885	-1.698442
C	0.047306	2.662576	-0.017864
C	2.189364	1.148934	-0.904088
C	1.179107	2.521303	0.771495
C	2.258583	1.765960	0.337761
C	3.847776	-0.499446	-0.600920
C	3.119286	-1.350825	0.221813
C	5.230029	-0.594649	-0.672673
C	3.791962	-2.294910	0.983646
C	5.888409	-1.550668	0.087816
C	5.175525	-2.399082	0.923506
H	-4.106431	-0.082972	1.876580
H	-4.367308	1.193468	-0.131226
H	-6.206082	-0.008457	0.747679
H	-6.336977	-1.764063	0.680613
H	-6.483631	-0.812295	-0.796620
H	-4.541599	-2.168265	-1.876557
H	-4.512428	-3.121093	-0.398407
H	-3.034166	-2.390439	-1.003888
H	-2.083256	-2.143026	0.966209
H	0.751058	-0.786489	2.287964
H	-0.073231	-2.341392	2.111188
H	-0.061281	-1.500052	3.663200
H	-0.619431	1.272288	2.835463
H	-1.822859	0.607480	3.916561
H	-2.320185	1.326742	2.386700
H	-1.408024	3.221962	-2.388702
H	-1.147365	1.607063	-3.041373
H	1.018785	0.770364	-2.655558
H	-0.783508	3.259914	0.337329
H	1.228667	3.011324	1.735255
H	3.140602	1.667334	0.958143
H	2.038758	-1.288452	0.265058
H	5.783686	0.072805	-1.321216
H	3.224682	-2.957237	1.625242
H	6.966938	-1.622927	0.031476
H	5.693077	-3.137397	1.521672

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	1.337612
O1	C14	1.430155
O2	C10	1.207369
O3	C21	1.368606
O3	C18	1.368621
C4	C7	1.511881
C4	C5	1.490645
C4	C8	1.509168
C4	C6	1.512752
C5	H27	1.085885
C5	C9	1.481964
C5	C6	1.538666
C6	H28	1.083968
C6	C10	1.470767
C7	H30	1.092097
C7	H31	1.092061
C7	H29	1.091169
C8	H34	1.085394
C8	H32	1.091635
C8	H33	1.091924
C9	C11	1.336492
C9	H35	1.085349
C11	C13	1.498709
C11	C12	1.497989
C12	H38	1.093743
C12	H37	1.090077
C12	H36	1.093537
C13	H39	1.091609
C13	H40	1.093731
C13	H41	1.088752
C14	H42	1.090051
C14	H43	1.091761
C14	C15	1.503449
C15	C16	1.389062
C15	C17	1.391747
C16	C18	1.386517
C16	H44	1.083673
C17	C19	1.387090
C17	H45	1.083156
C18	C20	1.388417
C19	H46	1.082317
C19	C20	1.387060
C20	H47	1.082847
C21	C23	1.387384
C21	C22	1.390120
C22	H48	1.083190
C22	C24	1.387148
C23	H49	1.082885
C23	C25	1.387725
C24	C26	1.388782
C24	H50	1.082649
C25	C26	1.387944
C25	H51	1.082414
C26	H52	1.082022

Solvation input


CPCM Dielectric	-0.02612031Eh
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	-1117.86564900	Eh
Nuclear Repulsion	2320.33486032	Eh
Electronic Energy	-3438.20050931	Eh
One Electron Energy	-6130.91442925	Eh
Two Electron Energy	2692.71391994	Eh
Potential Energy	-2230.68327205	Eh
Kinetic Energy	1112.81762305	Eh
Virial Ratio	2.00453626
Dispersion correction	-0.028116939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62303	17.97855	-0.64447
y	-7.98061	8.61341	0.63280
z	13.81488	-12.69514	1.11974
μ [Debye]			3.65665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.865649	Eh
Final Single Point Energy	-1117.89376594
CPCM Dielectric	-0.02612031	Eh
Nuclear Repulsion	2320.33486032	Eh
Dispersion correction	-0.028116939	Eh

Report data

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