Phenothrin_RS_CONF802_water

Title:	Phenothrin_RS_CONF802_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445865
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_CONF802_water
O	-1.806064	0.558834	-1.228669
O	-2.733381	2.517563	-0.708268
O	3.127986	1.190705	0.580051
C	-3.954362	-0.822681	0.372604
C	-2.903545	-0.487526	1.379890
C	-3.449190	0.608740	0.471651
C	-5.359336	-1.018047	0.894084
C	-3.655812	-1.700311	-0.818599
C	-1.489578	-0.936794	1.301012
C	-2.639539	1.320539	-0.532491
C	-1.073005	-2.199079	1.427577
C	0.385380	-2.537250	1.362708
C	-1.988339	-3.363389	1.644375
C	-0.950014	1.189248	-2.190361
C	0.203790	1.900408	-1.541621
C	1.114527	1.174211	-0.777028
C	0.377870	3.267085	-1.714458
C	2.204655	1.820054	-0.211199
C	1.466856	3.904191	-1.134676
C	2.385382	3.187317	-0.387247
C	3.432059	-0.137405	0.417451
C	3.682629	-0.863754	1.573526
C	3.557013	-0.731003	-0.832829
C	4.047651	-2.198902	1.477310
C	3.908272	-2.071019	-0.912740
C	4.151163	-2.811886	0.236363
H	-3.275304	-0.379055	2.396616
H	-4.134005	1.294720	0.956141
H	-5.577271	-0.361808	1.737225
H	-5.500397	-2.048147	1.228066
H	-6.097481	-0.817998	0.115066
H	-4.191003	-1.351721	-1.703706
H	-4.006392	-2.712428	-0.609532
H	-2.600400	-1.769758	-1.063769
H	-0.735345	-0.163464	1.189041
H	0.725574	-3.004136	2.290566
H	1.000747	-1.656378	1.182127
H	0.583919	-3.257087	0.564488
H	-3.035588	-3.078451	1.728435
H	-1.713379	-3.895156	2.558991
H	-1.897797	-4.087313	0.830772
H	-1.518677	1.865979	-2.829239
H	-0.592681	0.367145	-2.808876
H	0.969510	0.109005	-0.640182
H	-0.332840	3.832416	-2.303532
H	1.604100	4.969241	-1.266317
H	3.237902	3.680833	0.061641
H	3.590466	-0.386793	2.541071
H	3.384264	-0.165061	-1.739147
H	4.241791	-2.761910	2.380771
H	3.998499	-2.534679	-1.886306
H	4.425956	-3.855581	0.163695

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	1.326476
O1	C14	1.433560
O2	C10	1.213495
O3	C21	1.372143
O3	C18	1.369196
C4	C7	1.511311
C4	C8	1.509414
C4	C6	1.521176
C4	C5	1.493710
C5	C6	1.524607
C5	H27	1.087981
C5	C9	1.485721
C6	H28	1.083638
C6	C10	1.473260
C7	H31	1.091672
C7	H30	1.092039
C7	H29	1.090427
C8	H34	1.085737
C8	H32	1.091494
C8	H33	1.091328
C9	C11	1.335258
C9	H35	1.086022
C11	C13	1.496815
C11	C12	1.498484
C12	H37	1.089597
C12	H36	1.092994
C12	H38	1.093041
C13	H40	1.093116
C13	H39	1.088571
C13	H41	1.092801
C14	H42	1.090645
C14	H43	1.089083
C14	C15	1.502623
C15	C17	1.388518
C15	C16	1.393344
C16	H44	1.083707
C16	C18	1.387680
C17	H45	1.082458
C17	C19	1.388503
C18	C20	1.390346
C19	H46	1.081895
C19	C20	1.384286
C20	H47	1.082520
C21	C23	1.389666
C21	C22	1.388120
C22	H48	1.082649
C22	C24	1.387486
C23	C25	1.387592
C23	H49	1.082379
C24	H50	1.082086
C24	C26	1.387953
C25	H51	1.082105
C25	C26	1.388639
C26	H52	1.081707

Solvation input


CPCM Dielectric	-0.03181491Eh
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	-1117.84969728	Eh
Nuclear Repulsion	2340.29396800	Eh
Electronic Energy	-3458.14366527	Eh
One Electron Energy	-6170.16023998	Eh
Two Electron Energy	2712.01657471	Eh
Potential Energy	-2230.65523446	Eh
Kinetic Energy	1112.80553719	Eh
Virial Ratio	2.00453283
Dispersion correction	-0.029358551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.48053	16.59767	0.11714
y	-20.99889	18.98291	-2.01597
z	4.63672	-4.93863	-0.30191
μ [Debye]			5.18989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84969728	Eh
Final Single Point Energy	-1117.87905583
CPCM Dielectric	-0.03181491	Eh
Nuclear Repulsion	2340.293968	Eh
Dispersion correction	-0.029358551	Eh

Report data

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