Phenothrin_RS_CONF91_water

Title:	Phenothrin_RS_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445858
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_RS_CONF91_water
O	-1.355486	1.415630	-0.924948
O	-1.386238	0.929499	1.259105
O	3.636997	0.538821	-0.268304
C	-1.604151	-2.015214	0.184569
C	-2.988073	-1.580700	0.511786
C	-2.113133	-0.688144	-0.363426
C	-1.440073	-3.100766	-0.851695
C	-0.531671	-2.050318	1.243365
C	-3.413614	-1.202175	1.883114
C	-1.596781	0.601123	0.114524
C	-4.381029	-0.325260	2.160825
C	-4.784771	-0.022560	3.570557
C	-5.110174	0.448741	1.106261
C	-0.805674	2.702506	-0.675029
C	0.700863	2.709081	-0.673369
C	1.452895	1.556712	-0.484746
C	1.347465	3.929012	-0.855309
C	2.841243	1.630764	-0.493378
C	2.731320	3.990571	-0.847803
C	3.490042	2.842340	-0.675516
C	3.229012	-0.722422	-0.623814
C	2.614064	-0.989015	-1.841324
C	3.523000	-1.749574	0.261592
C	2.282785	-2.298079	-2.158530
C	3.200409	-3.056444	-0.076732
C	2.572739	-3.336061	-1.282335
H	-3.765222	-2.061619	-0.077419
H	-2.353020	-0.694403	-1.419991
H	-0.475351	-3.017350	-1.355857
H	-2.220747	-3.057677	-1.611800
H	-1.485708	-4.085518	-0.382464
H	0.450488	-1.872639	0.798678
H	-0.505890	-3.041093	1.700727
H	-0.670959	-1.328462	2.043561
H	-2.914818	-1.703317	2.707739
H	-5.838916	-0.258745	3.735060
H	-4.670219	1.042282	3.789637
H	-4.195391	-0.581825	4.296686
H	-6.186499	0.438454	1.288193
H	-4.937754	0.073555	0.099567
H	-4.804745	1.498176	1.125529
H	-1.188694	3.117719	0.259493
H	-1.171532	3.337014	-1.482015
H	0.978743	0.595403	-0.338973
H	0.765826	4.829784	-1.009118
H	3.229225	4.940103	-0.993442
H	4.571557	2.885053	-0.680748
H	2.396888	-0.191702	-2.540558
H	4.007532	-1.526832	1.203813
H	1.801010	-2.505373	-3.105041
H	3.434505	-3.856462	0.613043
H	2.314391	-4.354228	-1.540439

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	1.342441
O1	C14	1.421549
O2	C10	1.209225
O3	C21	1.372433
O3	C18	1.369753
C4	C8	1.507480
C4	C5	1.486981
C4	C6	1.523311
C4	C7	1.509698
C5	C9	1.484893
C5	C6	1.525835
C5	H27	1.087385
C6	H28	1.083473
C6	C10	1.468763
C7	H31	1.091786
C7	H30	1.090444
C7	H29	1.091708
C8	H32	1.092681
C8	H33	1.091549
C8	H34	1.086642
C9	C11	1.334914
C9	H35	1.086254
C11	C13	1.497610
C11	C12	1.497324
C12	H36	1.092733
C12	H37	1.093164
C12	H38	1.089683
C13	H41	1.093148
C13	H39	1.091641
C13	H40	1.088084
C14	H42	1.091988
C14	H43	1.089807
C14	C15	1.506552
C15	C16	1.388915
C15	C17	1.392633
C16	C18	1.390348
C16	H44	1.081751
C17	C19	1.385244
C17	H45	1.083213
C18	C20	1.386373
C19	C20	1.387003
C19	H46	1.082003
C20	H47	1.082371
C21	C22	1.389807
C21	C23	1.387593
C22	C24	1.387088
C22	H48	1.082498
C23	C25	1.387962
C23	H49	1.082666
C24	H50	1.082110
C24	C26	1.388956
C25	H51	1.081952
C25	C26	1.387672
C26	H52	1.081677

Solvation input


CPCM Dielectric	-0.03159977Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85284356	Eh
Nuclear Repulsion	2335.64983053	Eh
Electronic Energy	-3453.50267409	Eh
One Electron Energy	-6161.42278159	Eh
Two Electron Energy	2707.92010750	Eh
Potential Energy	-2230.65129452	Eh
Kinetic Energy	1112.79845096	Eh
Virial Ratio	2.00454206
Dispersion correction	-0.028230531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.34377	21.50114	-0.84263
y	-10.76802	10.42345	-0.34457
z	6.83587	-8.03801	-1.20214
μ [Debye]			3.83289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85284356	Eh
Final Single Point Energy	-1117.88107409
CPCM Dielectric	-0.03159977	Eh
Nuclear Repulsion	2335.64983053	Eh
Dispersion correction	-0.028230531	Eh

Report data

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