Phenothrin_RR_CONF32_octanol

Title:	Phenothrin_RR_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461779
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_CONF32_octanol
O	0.755443	-2.576059	-1.077839
O	0.204788	-2.197929	1.054547
O	2.729819	2.016626	-0.477285
C	-2.728138	-2.175392	-0.068011
C	-2.231189	-0.765137	0.009244
C	-1.392173	-1.812183	-0.693518
C	-3.830311	-2.502186	-1.045773
C	-2.798152	-2.993264	1.197298
C	-2.826348	0.334909	-0.786751
C	-0.097018	-2.208574	-0.114445
C	-3.646369	1.274527	-0.308053
C	-4.185997	2.355640	-1.193385
C	-4.101938	1.334145	1.117336
C	2.097100	-2.862434	-0.708832
C	2.885941	-1.633596	-0.339690
C	2.419460	-0.353536	-0.600220
C	4.134898	-1.796589	0.256062
C	3.180927	0.747229	-0.227595
C	4.900051	-0.691046	0.588355
C	4.423271	0.593921	0.362493
C	1.496197	2.385281	-0.015867
C	0.805127	3.332907	-0.759895
C	0.958969	1.886234	1.165637
C	-0.423539	3.793256	-0.309724
C	-0.275085	2.351602	1.598860
C	-0.970786	3.305567	0.869193
H	-1.854810	-0.483446	0.988914
H	-1.398071	-1.769739	-1.777413
H	-3.832227	-3.568326	-1.281373
H	-3.737403	-1.957421	-1.985067
H	-4.804826	-2.257237	-0.617676
H	-3.798749	-2.909750	1.626763
H	-2.091487	-2.669280	1.957728
H	-2.617380	-4.051310	0.995780
H	-2.573575	0.364934	-1.842894
H	-5.279476	2.353709	-1.196616
H	-3.846172	2.253152	-2.224125
H	-3.881928	3.343407	-0.835546
H	-3.578322	0.637755	1.771165
H	-5.170197	1.106862	1.185943
H	-3.976008	2.339967	1.526719
H	2.532782	-3.336411	-1.589438
H	2.132108	-3.592797	0.103026
H	1.467037	-0.189041	-1.089528
H	4.508219	-2.792628	0.462822
H	5.869622	-0.826445	1.049930
H	5.005874	1.461769	0.644178
H	1.232415	3.710572	-1.680557
H	1.492543	1.150997	1.754628
H	-0.956603	4.534753	-0.890959
H	-0.690082	1.964041	2.520606
H	-1.930102	3.665599	1.216621

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	1.337858
O1	C14	1.420641
O2	C10	1.207370
O3	C21	1.367712
O3	C18	1.370114
C4	C5	1.497246
C4	C8	1.508252
C4	C6	1.519204
C4	C7	1.509171
C5	C9	1.482540
C5	H27	1.086630
C5	C6	1.514638
C6	H28	1.084742
C6	C10	1.473051
C7	H30	1.089805
C7	H31	1.092221
C7	H29	1.091863
C8	H32	1.092066
C8	H34	1.092131
C8	H33	1.087472
C9	C11	1.335840
C9	H35	1.086386
C11	C12	1.497937
C11	C13	1.497609
C12	H37	1.090142
C12	H38	1.093705
C12	H36	1.093485
C13	H41	1.093220
C13	H40	1.094323
C13	H39	1.089323
C14	H43	1.092597
C14	C15	1.506180
C14	H42	1.090844
C15	C16	1.387096
C15	C17	1.393334
C16	H44	1.083324
C16	C18	1.389376
C17	H45	1.083611
C17	C19	1.384956
C18	C20	1.383881
C19	H46	1.082336
C19	C20	1.389055
C20	H47	1.082558
C21	C22	1.388939
C21	C23	1.390544
C22	H48	1.082970
C22	C24	1.387154
C23	H49	1.082675
C23	C25	1.388214
C24	H50	1.082501
C24	C26	1.388224
C25	H51	1.082609
C25	C26	1.387971
C26	H52	1.081950

Solvation input


CPCM Dielectric	-0.02654598Eh
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	-1117.86911466	Eh
Nuclear Repulsion	2357.33073948	Eh
Electronic Energy	-3475.19985415	Eh
One Electron Energy	-6204.70201399	Eh
Two Electron Energy	2729.50215985	Eh
Potential Energy	-2230.67282540	Eh
Kinetic Energy	1112.80371073	Eh
Virial Ratio	2.00455193
Dispersion correction	-0.029075384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.79399	29.02101	-0.77298
y	-1.54806	1.15633	-0.39172
z	1.24592	-1.74069	-0.49477
μ [Debye]			2.53638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86911466	Eh
Final Single Point Energy	-1117.89819005
CPCM Dielectric	-0.02654598	Eh
Nuclear Repulsion	2357.33073948	Eh
Dispersion correction	-0.029075384	Eh

Report data

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