Phenothrin_RR_CONF163_octanol

Title:	Phenothrin_RR_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417461
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_RR_CONF163_octanol
O	0.321052	-2.694868	-1.270919
O	-0.097827	-3.018640	0.898606
O	1.111803	2.121146	-0.222454
C	-3.046367	-3.500702	-0.105562
C	-2.892548	-2.106896	0.392721
C	-1.903056	-2.649488	-0.633254
C	-4.125403	-3.807691	-1.116180
C	-2.777418	-4.648280	0.836184
C	-3.811750	-1.000335	0.031627
C	-0.500733	-2.824324	-0.224115
C	-3.521900	0.297565	0.161994
C	-4.520378	1.359198	-0.182973
C	-2.197791	0.804174	0.643420
C	1.718973	-2.627886	-0.995796
C	2.090531	-1.366838	-0.264105
C	1.471122	-0.163200	-0.583228
C	3.073987	-1.392233	0.717038
C	1.815557	0.995246	0.097394
C	3.421399	-0.223655	1.379774
C	2.790436	0.975636	1.088160
C	1.707804	3.350657	-0.144166
C	0.990667	4.372118	0.459064
C	2.959402	3.592163	-0.697450
C	1.533248	5.648522	0.509005
C	3.494802	4.869103	-0.628506
C	2.788243	5.901009	-0.025754
H	-2.464283	-2.038620	1.389277
H	-2.031615	-2.296441	-1.649989
H	-5.081889	-3.982061	-0.618905
H	-3.877302	-4.711880	-1.675458
H	-4.268515	-3.006058	-1.840856
H	-2.393591	-5.517098	0.297626
H	-3.708811	-4.948882	1.320504
H	-2.068849	-4.399899	1.622926
H	-4.794687	-1.272873	-0.341146
H	-4.747263	1.981205	0.687135
H	-5.457755	0.941508	-0.549825
H	-4.128189	2.033749	-0.948532
H	-1.735794	1.440143	-0.115650
H	-1.491946	0.012442	0.889682
H	-2.320695	1.430134	1.531222
H	2.193595	-2.656260	-1.977332
H	2.053182	-3.508790	-0.443784
H	0.707829	-0.114319	-1.351208
H	3.558765	-2.325876	0.974431
H	4.179051	-0.247559	2.152349
H	3.053335	1.873057	1.633288
H	0.014651	4.169221	0.881761
H	3.513196	2.796463	-1.179226
H	0.971700	6.445862	0.977247
H	4.470684	5.057188	-1.056822
H	3.211231	6.895400	0.020654

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	1.426311
O1	C10	1.337119
O2	C10	1.208551
O3	C18	1.365732
O3	C21	1.368592
C4	C5	1.488167
C4	C8	1.508693
C4	C6	1.519929
C4	C7	1.509937
C5	H27	1.086829
C5	C9	1.483172
C5	C6	1.525164
C6	C10	1.471215
C6	H28	1.083937
C7	H30	1.091743
C7	H31	1.090070
C7	H29	1.092041
C8	H32	1.091885
C8	H33	1.091980
C8	H34	1.087532
C9	C11	1.336246
C9	H35	1.086003
C11	C13	1.497227
C11	C12	1.497673
C12	H38	1.093120
C12	H37	1.089826
C12	H36	1.093370
C13	H41	1.093217
C13	H40	1.088899
C13	H39	1.092742
C14	C15	1.504549
C14	H42	1.090635
C14	H43	1.091973
C15	C17	1.389414
C15	C16	1.390774
C16	C18	1.387040
C16	H44	1.083881
C17	C19	1.387620
C17	H45	1.083028
C18	C20	1.390105
C19	H46	1.082349
C19	C20	1.386164
C20	H47	1.082425
C21	C23	1.389585
C21	C22	1.386201
C22	H48	1.082796
C22	C24	1.387838
C23	C25	1.386356
C23	H49	1.082559
C24	C26	1.387346
C24	H50	1.081822
C25	C26	1.388296
C25	H51	1.082209
C26	H52	1.081613

Solvation input


CPCM Dielectric	-0.02480987Eh
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	-1117.86898632	Eh
Nuclear Repulsion	2263.07753740	Eh
Electronic Energy	-3380.94652372	Eh
One Electron Energy	-6016.10848598	Eh
Two Electron Energy	2635.16196226	Eh
Potential Energy	-2230.69242837	Eh
Kinetic Energy	1112.82344206	Eh
Virial Ratio	2.00453400
Dispersion correction	-0.025730777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.59009	21.81869	0.22860
y	-6.11236	6.66537	0.55301
z	0.60187	-1.25225	-0.65038
μ [Debye]			2.24639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86898632	Eh
Final Single Point Energy	-1117.8947171
CPCM Dielectric	-0.02480987	Eh
Nuclear Repulsion	2263.0775374	Eh
Dispersion correction	-0.025730777	Eh

Report data

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