Phenothrin_RR_CONF623_octanol

Title:	Phenothrin_RR_CONF623_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410509
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_CONF623_octanol
O	-0.129073	-1.541678	-1.264972
O	0.164251	-3.562256	-0.356366
O	3.554730	1.931145	0.652655
C	-2.081988	-1.299146	1.175246
C	-2.792596	-1.275540	-0.149145
C	-1.814470	-2.389112	0.151994
C	-2.823729	-1.725077	2.418996
C	-1.041843	-0.237343	1.445248
C	-4.224726	-1.613746	-0.280895
C	-0.503109	-2.564395	-0.503845
C	-5.162340	-0.895014	-0.906766
C	-6.580200	-1.379224	-0.971438
C	-4.922085	0.417966	-1.587649
C	1.181742	-1.571274	-1.851902
C	2.230039	-1.144203	-0.864555
C	2.372117	0.210357	-0.570928
C	3.047453	-2.077061	-0.237438
C	3.321245	0.620525	0.355306
C	3.998391	-1.654045	0.681400
C	4.135163	-0.311170	0.989187
C	2.556635	2.859423	0.512397
C	2.823214	3.986106	-0.250226
C	1.339111	2.711715	1.164937
C	1.858895	4.979496	-0.357409
C	0.380034	3.705707	1.039454
C	0.634428	4.841066	0.280155
H	-2.427094	-0.514858	-0.829488
H	-2.255077	-3.347723	0.405856
H	-2.119904	-2.037209	3.193438
H	-3.505347	-2.556703	2.245406
H	-3.408229	-0.894476	2.820771
H	-0.208865	-0.637055	2.028007
H	-1.488868	0.571367	2.027326
H	-0.637119	0.206534	0.538230
H	-4.532745	-2.549378	0.177694
H	-6.710612	-2.342564	-0.478107
H	-6.913255	-1.484757	-2.007655
H	-7.262153	-0.665425	-0.500942
H	-5.587228	1.185558	-1.181451
H	-5.151652	0.348383	-2.655369
H	-3.901348	0.785811	-1.491409
H	1.123540	-0.868565	-2.681978
H	1.398299	-2.558409	-2.261143
H	1.749948	0.935616	-1.082697
H	2.949447	-3.129259	-0.469209
H	4.636734	-2.378658	1.170287
H	4.875164	0.019546	1.707356
H	3.779139	4.087073	-0.748811
H	1.143080	1.835028	1.770469
H	2.067994	5.862003	-0.948411
H	-0.569773	3.593699	1.546271
H	-0.116359	5.615349	0.191488

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	1.436523
O1	C10	1.328596
O2	C10	1.209482
O3	C18	1.364059
O3	C21	1.370243
C4	C6	1.518761
C4	C7	1.509474
C4	C5	1.503174
C4	C8	1.510705
C5	C6	1.512434
C5	C9	1.477409
C5	H27	1.084018
C6	H28	1.085134
C6	C10	1.476657
C7	H30	1.089192
C7	H29	1.092042
C7	H31	1.092228
C8	H34	1.087892
C8	H32	1.092351
C8	H33	1.092089
C9	C11	1.336941
C9	H35	1.086548
C11	C13	1.498413
C11	C12	1.499656
C12	H37	1.093530
C12	H36	1.090141
C12	H38	1.093588
C13	H41	1.089255
C13	H40	1.094335
C13	H39	1.093896
C14	C15	1.502055
C14	H42	1.089134
C14	H43	1.090326
C15	C16	1.393282
C15	C17	1.389844
C16	C18	1.388161
C16	H44	1.083975
C17	C19	1.388340
C17	H45	1.081870
C18	C20	1.390080
C19	C20	1.384468
C19	H46	1.082385
C20	H47	1.082932
C21	C23	1.389241
C21	C22	1.386388
C22	H48	1.082855
C22	C24	1.388605
C23	C25	1.386937
C23	H49	1.083364
C24	C26	1.387433
C24	H50	1.082508
C25	C26	1.389349
C25	H51	1.082378
C26	H52	1.082154

Solvation input


CPCM Dielectric	-0.02580477Eh
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	-1117.86826680	Eh
Nuclear Repulsion	2267.15463347	Eh
Electronic Energy	-3385.02290027	Eh
One Electron Energy	-6023.42889331	Eh
Two Electron Energy	2638.40599304	Eh
Potential Energy	-2230.66716617	Eh
Kinetic Energy	1112.79889937	Eh
Virial Ratio	2.00455551
Dispersion correction	-0.025916974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.92238	29.92115	-1.00122
y	-0.81926	2.14182	1.32256
z	1.81504	-2.08696	-0.27192
μ [Debye]			4.27261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8682668	Eh
Final Single Point Energy	-1117.89418377
CPCM Dielectric	-0.02580477	Eh
Nuclear Repulsion	2267.15463347	Eh
Dispersion correction	-0.025916974	Eh

Report data

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