Phenothrin_RR_CONF252_octanol

Title:	Phenothrin_RR_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461759
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_CONF252_octanol
O	0.293831	-2.516550	0.477240
O	-0.677003	-0.605232	1.106894
O	3.367248	2.441664	-0.527398
C	-3.307620	-2.327058	0.998881
C	-3.164708	-1.568985	-0.284194
C	-2.000734	-2.404387	0.233096
C	-4.119131	-3.601002	1.030570
C	-3.403984	-1.543467	2.284886
C	-3.823229	-1.970223	-1.541007
C	-0.765317	-1.724428	0.660528
C	-4.313099	-1.158492	-2.484648
C	-4.932085	-1.723363	-3.728411
C	-4.292404	0.338767	-2.430851
C	1.587545	-1.969598	0.737596
C	1.986509	-0.953821	-0.296666
C	2.467851	0.285543	0.104567
C	1.894042	-1.257465	-1.652015
C	2.853956	1.219312	-0.850199
C	2.284231	-0.318490	-2.594385
C	2.760510	0.923407	-2.203140
C	3.040677	3.032501	0.665343
C	1.715752	3.228036	1.036391
C	4.077845	3.484955	1.466368
C	1.437381	3.879630	2.228339
C	3.784810	4.146841	2.651181
C	2.466883	4.341269	3.039081
H	-3.023018	-0.502658	-0.144822
H	-1.832431	-3.345365	-0.278873
H	-3.854204	-4.196789	1.906366
H	-3.965135	-4.229028	0.154077
H	-5.185745	-3.376039	1.095392
H	-4.455024	-1.378210	2.530870
H	-2.926154	-0.568034	2.232723
H	-2.957684	-2.094710	3.115489
H	-3.894805	-3.039340	-1.718726
H	-5.975423	-1.411228	-3.826568
H	-4.904852	-2.812927	-3.746090
H	-4.417555	-1.360208	-4.622411
H	-3.645441	0.741822	-3.214210
H	-3.950490	0.745208	-1.481627
H	-5.289562	0.742491	-2.621459
H	2.256181	-2.830065	0.704839
H	1.638403	-1.549567	1.744060
H	2.535732	0.511718	1.161843
H	1.521448	-2.221854	-1.974250
H	2.213395	-0.550874	-3.649151
H	3.060361	1.658975	-2.938966
H	0.908739	2.878917	0.403707
H	5.104652	3.323907	1.162218
H	0.406377	4.033149	2.520038
H	4.594022	4.501563	3.276437
H	2.241825	4.851778	3.966263

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	1.428509
O1	C10	1.335233
O2	C10	1.208156
O3	C21	1.370536
O3	C18	1.364483
C4	C5	1.497124
C4	C6	1.516693
C4	C7	1.510790
C4	C8	1.509010
C5	H27	1.084691
C5	C6	1.523260
C5	C9	1.474524
C6	C10	1.473532
C6	H28	1.084379
C7	H31	1.092005
C7	H29	1.091864
C7	H30	1.089207
C8	H32	1.092018
C8	H33	1.087434
C8	H34	1.092224
C9	H35	1.086148
C9	C11	1.337661
C11	C13	1.498368
C11	C12	1.499723
C12	H37	1.090048
C12	H38	1.093553
C12	H36	1.093443
C13	H40	1.087716
C13	H39	1.093008
C13	H41	1.092542
C14	C15	1.503553
C14	H42	1.090207
C14	H43	1.091779
C15	C16	1.388777
C15	C17	1.392020
C16	H44	1.083326
C16	C18	1.390173
C17	C19	1.386356
C17	H45	1.082916
C18	C20	1.388071
C19	C20	1.386442
C19	H46	1.082382
C20	H47	1.082779
C21	C22	1.389725
C21	C23	1.386389
C22	C24	1.386653
C22	H48	1.083256
C23	H49	1.082948
C23	C25	1.388432
C24	C26	1.389348
C24	H50	1.082417
C25	C26	1.387516
C25	H51	1.082403
C26	H52	1.082098

Solvation input


CPCM Dielectric	-0.02541588Eh
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	-1117.87029755	Eh
Nuclear Repulsion	2218.17867962	Eh
Electronic Energy	-3336.04897717	Eh
One Electron Energy	-5926.40775024	Eh
Two Electron Energy	2590.35877307	Eh
Potential Energy	-2230.67665163	Eh
Kinetic Energy	1112.80635408	Eh
Virial Ratio	2.00455061
Dispersion correction	-0.023156525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.13878	30.62417	-0.51461
y	-11.18851	10.31655	-0.87197
z	-4.06778	4.04506	-0.02272
μ [Debye]			2.57420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87029755	Eh
Final Single Point Energy	-1117.89345407
CPCM Dielectric	-0.02541588	Eh
Nuclear Repulsion	2218.17867962	Eh
Dispersion correction	-0.023156525	Eh

Report data

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