Phenothrin_RR_CONF1173_octanol

Title:	Phenothrin_RR_CONF1173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461688
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_RR_CONF1173_octanol
O	0.336007	-1.532408	0.250031
O	-0.920614	-2.851028	1.537740
O	3.711976	2.018394	-1.018842
C	-2.944810	-2.389986	-0.853689
C	-3.363410	-1.613297	0.357749
C	-1.946192	-1.486758	-0.143760
C	-3.400836	-1.918142	-2.211483
C	-2.835852	-3.890545	-0.748578
C	-4.270594	-0.440083	0.282241
C	-0.830416	-2.040694	0.645655
C	-5.585170	-0.477925	0.516603
C	-6.424440	0.762145	0.459727
C	-6.327675	-1.732797	0.859591
C	1.504068	-1.939062	0.958591
C	2.694582	-1.203190	0.415715
C	2.595023	0.098632	-0.065558
C	3.936505	-1.828547	0.460419
C	3.742747	0.764304	-0.479081
C	5.072978	-1.152410	0.044034
C	4.985560	0.148984	-0.422641
C	2.864554	2.982553	-0.550918
C	2.369328	3.880146	-1.487811
C	2.554952	3.125234	0.796651
C	1.560311	4.927247	-1.072330
C	1.733325	4.170254	1.195271
C	1.234312	5.075746	0.268734
H	-3.465323	-2.219711	1.253605
H	-1.704867	-0.574649	-0.679942
H	-3.416656	-0.831645	-2.295469
H	-4.410175	-2.279346	-2.421280
H	-2.742859	-2.301942	-2.993825
H	-3.780831	-4.347329	-1.050062
H	-2.618526	-4.236244	0.259938
H	-2.060586	-4.278712	-1.412900
H	-3.819590	0.515470	0.029476
H	-6.928829	0.938013	1.413863
H	-7.213005	0.670393	-0.292067
H	-5.836369	1.649239	0.224000
H	-5.710286	-2.628211	0.805274
H	-7.175329	-1.873808	0.184160
H	-6.746355	-1.675518	1.868261
H	1.651719	-3.017302	0.862402
H	1.387210	-1.716904	2.023641
H	1.632965	0.592514	-0.118943
H	4.015338	-2.846680	0.821471
H	6.036968	-1.642864	0.081211
H	5.869270	0.681675	-0.750614
H	2.623662	3.762117	-2.533820
H	2.947334	2.438169	1.535669
H	1.181790	5.627528	-1.805850
H	1.490989	4.278502	2.244709
H	0.599329	5.891067	0.589356

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	1.425409
O1	C10	1.332447
O2	C10	1.208550
O3	C18	1.365661
O3	C21	1.366265
C4	C8	1.508177
C4	C7	1.508045
C4	C6	1.522189
C4	C5	1.498684
C5	C9	1.484963
C5	C6	1.508652
C5	H27	1.086592
C6	H28	1.085206
C6	C10	1.474780
C7	H30	1.092359
C7	H31	1.091923
C7	H29	1.089853
C8	H33	1.088045
C8	H34	1.092261
C8	H32	1.092030
C9	C11	1.335840
C9	H35	1.086451
C11	C13	1.497885
C11	C12	1.498460
C12	H36	1.093487
C12	H37	1.093365
C12	H38	1.090106
C13	H41	1.093613
C13	H40	1.092981
C13	H39	1.088984
C14	C15	1.501181
C14	H42	1.092545
C14	H43	1.094231
C15	C17	1.391202
C15	C16	1.391501
C16	C18	1.389745
C16	H44	1.082740
C17	H45	1.083129
C17	C19	1.386401
C18	C20	1.387944
C19	H46	1.082222
C19	C20	1.385299
C20	H47	1.082714
C21	C22	1.388773
C21	C23	1.390019
C22	H48	1.082936
C22	C24	1.386922
C23	C25	1.387817
C23	H49	1.082668
C24	C26	1.388085
C24	H50	1.082462
C25	C26	1.388309
C25	H51	1.082481
C26	H52	1.082012

Solvation input


CPCM Dielectric	-0.02435655Eh
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	-1117.86983837	Eh
Nuclear Repulsion	2171.97970004	Eh
Electronic Energy	-3289.84953840	Eh
One Electron Energy	-5833.18191608	Eh
Two Electron Energy	2543.33237767	Eh
Potential Energy	-2230.66244560	Eh
Kinetic Energy	1112.79260723	Eh
Virial Ratio	2.00456260
Dispersion correction	-0.022612242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.68446	35.15882	-0.52564
y	-8.77825	9.15962	0.38136
z	-2.07015	1.76571	-0.30444
μ [Debye]			1.82305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86983837	Eh
Final Single Point Energy	-1117.89245061
CPCM Dielectric	-0.02435655	Eh
Nuclear Repulsion	2171.97970004	Eh
Dispersion correction	-0.022612242	Eh

Report data

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