Phenothrin_RS_CONF116_water

Title:	Phenothrin_RS_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462341
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_RS_CONF116_water
O	-1.187606	-0.957768	1.746533
O	-2.596696	0.777164	1.741714
O	3.046338	0.486529	-1.108660
C	-4.549114	-0.987332	0.128664
C	-3.560466	-0.519572	-0.881292
C	-3.075837	-1.168178	0.428238
C	-5.280595	-2.274455	-0.175507
C	-5.405313	-0.007236	0.892640
C	-3.319812	0.914043	-1.171528
C	-2.311205	-0.337639	1.367615
C	-2.186713	1.381949	-1.702011
C	-2.011053	2.831814	-2.027693
C	-1.022191	0.488920	-2.019696
C	-0.223614	-0.197437	2.491088
C	0.547453	0.713155	1.577976
C	1.468781	0.157932	0.694431
C	0.326560	2.085855	1.570847
C	2.170321	0.978502	-0.176524
C	1.027182	2.895209	0.687596
C	1.953891	2.349869	-0.186635
C	3.863054	-0.576428	-0.818140
C	4.460283	-0.745695	0.425217
C	4.129679	-1.456315	-1.857949
C	5.321927	-1.815923	0.620412
C	5.003841	-2.513460	-1.651210
C	5.599822	-2.702058	-0.411715
H	-3.411274	-1.183050	-1.729401
H	-2.697808	-2.177871	0.321105
H	-4.652547	-2.983488	-0.716107
H	-6.162112	-2.076200	-0.788129
H	-5.616469	-2.758609	0.743288
H	-5.666156	-0.411677	1.872039
H	-6.337597	0.154383	0.348134
H	-4.946763	0.964360	1.047107
H	-4.126764	1.611016	-0.967232
H	-2.903425	3.416832	-1.806355
H	-1.768363	2.969623	-3.084645
H	-1.176114	3.256078	-1.463104
H	-1.182807	-0.046716	-2.959265
H	-0.851526	-0.265921	-1.251401
H	-0.102043	1.061137	-2.137129
H	0.431587	-0.945041	2.935414
H	-0.700213	0.356488	3.300299
H	1.630139	-0.913801	0.692727
H	-0.386073	2.524773	2.256598
H	0.855725	3.963471	0.681843
H	2.502060	2.980125	-0.875154
H	4.265430	-0.056055	1.236458
H	3.660303	-1.309211	-2.822443
H	5.784348	-1.949383	1.589609
H	5.213689	-3.194695	-2.465278
H	6.276692	-3.530384	-0.251512

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	1.338138
O1	C14	1.435878
O2	C10	1.210058
O3	C18	1.370518
O3	C21	1.371607
C4	C6	1.514264
C4	C5	1.488703
C4	C7	1.511380
C4	C8	1.509081
C5	H27	1.087083
C5	C6	1.539618
C5	C9	1.482364
C6	H28	1.083450
C6	C10	1.468634
C7	H30	1.091642
C7	H29	1.090606
C7	H31	1.091513
C8	H34	1.085416
C8	H33	1.091678
C8	H32	1.091253
C9	H35	1.085670
C9	C11	1.335763
C11	C12	1.496340
C11	C13	1.501511
C12	H37	1.093178
C12	H36	1.089754
C12	H38	1.093565
C13	H39	1.093386
C13	H40	1.090499
C13	H41	1.089906
C14	H43	1.090322
C14	C15	1.502496
C14	H42	1.088864
C15	C16	1.392038
C15	C17	1.390378
C16	C18	1.387103
C16	H44	1.083813
C17	C19	1.387825
C17	H45	1.082012
C18	C20	1.388377
C19	C20	1.385808
C19	H46	1.081949
C20	H47	1.082483
C21	C23	1.387982
C21	C22	1.389702
C22	C24	1.387775
C22	H48	1.082443
C23	C25	1.387248
C23	H49	1.082683
C24	H50	1.082122
C24	C26	1.388433
C25	C26	1.388204
C25	H51	1.082046
C26	H52	1.081639

Solvation input


CPCM Dielectric	-0.03006850Eh
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	-1117.85145953	Eh
Nuclear Repulsion	2314.10575616	Eh
Electronic Energy	-3431.95721569	Eh
One Electron Energy	-6118.51176774	Eh
Two Electron Energy	2686.55455205	Eh
Potential Energy	-2230.66296821	Eh
Kinetic Energy	1112.81150868	Eh
Virial Ratio	2.00452902
Dispersion correction	-0.028370590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.79161	21.29436	0.50274
y	-0.38623	-0.64655	-1.03278
z	-6.24219	6.11487	-0.12732
μ [Debye]			2.93751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85145953	Eh
Final Single Point Energy	-1117.87983012
CPCM Dielectric	-0.0300685	Eh
Nuclear Repulsion	2314.10575616	Eh
Dispersion correction	-0.028370590	Eh

Report data

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