Phenothrin_RR_CONF56_octanol

Title:	Phenothrin_RR_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461838
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_CONF56_octanol
O	0.451902	-2.059642	1.146434
O	-0.286982	-2.414980	-0.937867
O	3.269013	1.685579	-0.860521
C	-2.115573	0.034975	-0.066833
C	-2.920857	-1.227360	-0.153684
C	-1.641255	-1.225509	0.643385
C	-2.598721	1.148367	0.828553
C	-1.410970	0.531617	-1.303555
C	-4.212865	-1.382895	0.558106
C	-0.456452	-1.964754	0.169194
C	-5.418807	-1.341139	-0.015017
C	-6.668868	-1.517890	0.792287
C	-5.638438	-1.114425	-1.479126
C	1.697968	-2.685497	0.878902
C	2.756228	-1.718503	0.414666
C	2.463058	-0.421053	0.015963
C	4.074404	-2.167378	0.385311
C	3.490403	0.419058	-0.402888
C	5.086075	-1.322943	-0.040421
C	4.804565	-0.022583	-0.430982
C	2.213005	2.434756	-0.419715
C	1.885994	2.537867	0.927460
C	1.515089	3.159955	-1.375263
C	0.843624	3.370642	1.307978
C	0.484932	4.000848	-0.978388
C	0.139812	4.104640	0.361723
H	-2.849863	-1.731941	-1.112712
H	-1.743939	-1.196649	1.723238
H	-3.056710	0.782284	1.746946
H	-3.340947	1.759958	0.310600
H	-1.769990	1.802091	1.108230
H	-1.141341	-0.264304	-1.995296
H	-0.500764	1.078432	-1.047354
H	-2.062526	1.222226	-1.843398
H	-4.161484	-1.538099	1.632288
H	-6.458154	-1.678478	1.849724
H	-7.252651	-2.369876	0.433113
H	-7.318430	-0.642524	0.706949
H	-6.280977	-0.244160	-1.638536
H	-6.156343	-1.964456	-1.932067
H	-4.717831	-0.948560	-2.036578
H	1.583094	-3.497598	0.157410
H	2.005457	-3.135292	1.823526
H	1.446546	-0.050409	0.028090
H	4.308389	-3.177667	0.699666
H	6.109755	-1.674053	-0.058275
H	5.593974	0.642965	-0.756687
H	2.436295	1.981532	1.676142
H	1.784139	3.070895	-2.420539
H	0.586089	3.449997	2.356438
H	-0.054595	4.569300	-1.725114
H	-0.669008	4.754596	0.668672

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	1.419841
O1	C10	1.337576
O2	C10	1.207066
O3	C18	1.364741
O3	C21	1.367746
C4	C8	1.507515
C4	C7	1.508241
C4	C5	1.499838
C4	C6	1.522566
C5	H27	1.085991
C5	C6	1.507549
C5	C9	1.483280
C6	H28	1.085108
C6	C10	1.474821
C7	H30	1.092345
C7	H31	1.091957
C7	H29	1.089595
C8	H33	1.092301
C8	H32	1.088437
C8	H34	1.092198
C9	H35	1.086552
C9	C11	1.335855
C11	C13	1.497749
C11	C12	1.498544
C12	H37	1.093476
C12	H36	1.090120
C12	H38	1.093380
C13	H41	1.088936
C13	H40	1.093588
C13	H39	1.093448
C14	H43	1.090495
C14	C15	1.506820
C14	H42	1.092362
C15	C17	1.392817
C15	C16	1.388629
C16	C18	1.391639
C16	H44	1.082045
C17	H45	1.083629
C17	C19	1.384845
C18	C20	1.386671
C19	C20	1.386622
C19	H46	1.082367
C20	H47	1.082684
C21	C22	1.390125
C21	C23	1.387830
C22	C24	1.387387
C22	H48	1.082989
C23	H49	1.083015
C23	C25	1.387744
C24	C26	1.389065
C24	H50	1.082539
C25	H51	1.082509
C25	C26	1.387724
C26	H52	1.082058

Solvation input


CPCM Dielectric	-0.02511727Eh
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	-1117.86906734	Eh
Nuclear Repulsion	2298.39514455	Eh
Electronic Energy	-3416.26421189	Eh
One Electron Energy	-6086.21403728	Eh
Two Electron Energy	2669.94982539	Eh
Potential Energy	-2230.65895462	Eh
Kinetic Energy	1112.78988728	Eh
Virial Ratio	2.00456437
Dispersion correction	-0.027498677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.64901	30.99743	-0.65157
y	0.89742	-0.50125	0.39617
z	0.50802	0.57470	1.08272
μ [Debye]			3.36611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86906734	Eh
Final Single Point Energy	-1117.89656602
CPCM Dielectric	-0.02511727	Eh
Nuclear Repulsion	2298.39514455	Eh
Dispersion correction	-0.027498677	Eh

Report data

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