Phenothrin_RS_CONF372_water

Title:	Phenothrin_RS_CONF372_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416751
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_CONF372_water
O	-2.413463	1.857578	-1.507493
O	-2.000116	-0.317590	-1.786083
O	3.218062	0.193060	-1.448753
C	-4.515132	-0.896190	-0.084749
C	-3.720387	-0.135447	0.938008
C	-3.894267	0.412134	-0.489187
C	-6.018218	-0.843361	0.069909
C	-4.041751	-2.230366	-0.609972
C	-2.394134	-0.565215	1.417816
C	-2.692294	0.561972	-1.328593
C	-1.881255	-0.345138	2.634346
C	-0.499663	-0.820705	2.972098
C	-2.574182	0.376418	3.749629
C	-1.151310	2.176091	-2.099570
C	-0.008396	1.822274	-1.188380
C	1.084239	1.129019	-1.688056
C	-0.035101	2.188115	0.155472
C	2.157112	0.825752	-0.858889
C	1.035419	1.869063	0.975538
C	2.142302	1.193080	0.479602
C	4.033755	-0.624268	-0.702937
C	3.515696	-1.638239	0.093217
C	5.402975	-0.443103	-0.823685
C	4.388403	-2.472495	0.776209
C	6.265007	-1.293206	-0.143809
C	5.762940	-2.305918	0.661144
H	-4.315799	0.410729	1.660032
H	-4.568669	1.258947	-0.553335
H	-6.355372	0.120011	0.454544
H	-6.361920	-1.616354	0.759508
H	-6.512206	-1.009685	-0.889461
H	-2.964914	-2.366821	-0.597611
H	-4.385455	-2.385583	-1.633896
H	-4.475008	-3.023747	0.001873
H	-1.765250	-1.099918	0.714216
H	0.120453	0.004551	3.331932
H	0.005402	-1.272453	2.118121
H	-0.525530	-1.558023	3.779095
H	-2.061998	1.317063	3.971016
H	-2.537520	-0.216181	4.667246
H	-3.618392	0.608097	3.548572
H	-1.191317	3.252655	-2.263477
H	-1.042250	1.696307	-3.073819
H	1.107283	0.822135	-2.727109
H	-0.882385	2.723334	0.564562
H	1.019050	2.157739	2.018328
H	2.973970	0.967509	1.134074
H	2.445528	-1.780318	0.180456
H	5.790520	0.351099	-1.449036
H	3.988087	-3.263254	1.396949
H	7.333777	-1.154750	-0.241054
H	6.437007	-2.963452	1.193679

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	1.337291
O1	C14	1.430048
O2	C10	1.209147
O3	C18	1.368888
O3	C21	1.374635
C4	C5	1.502126
C4	C8	1.509958
C4	C7	1.511945
C4	C6	1.503581
C5	C6	1.538494
C5	H27	1.083578
C5	C9	1.474403
C6	H28	1.084447
C6	C10	1.473700
C7	H30	1.091419
C7	H31	1.091824
C7	H29	1.090735
C8	H34	1.091567
C8	H32	1.085519
C8	H33	1.091167
C9	C11	1.338441
C9	H35	1.084645
C11	C13	1.498215
C11	C12	1.499679
C12	H37	1.090158
C12	H38	1.093413
C12	H36	1.093193
C13	H41	1.088335
C13	H39	1.093690
C13	H40	1.092950
C14	H42	1.089705
C14	H43	1.091443
C14	C15	1.503897
C15	C17	1.393015
C15	C16	1.387130
C16	C18	1.389441
C16	H44	1.083670
C17	H45	1.082453
C17	C19	1.385754
C18	C20	1.388059
C19	C20	1.388559
C19	H46	1.082133
C20	H47	1.082076
C21	C23	1.386421
C21	C22	1.389382
C22	C24	1.387112
C22	H48	1.083077
C23	H49	1.082595
C23	C25	1.388526
C24	H50	1.082068
C24	C26	1.389367
C25	C26	1.387662
C25	H51	1.082079
C26	H52	1.081809

Solvation input


CPCM Dielectric	-0.03182145Eh
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	-1117.85243057	Eh
Nuclear Repulsion	2285.48320138	Eh
Electronic Energy	-3403.33563195	Eh
One Electron Energy	-6061.32772414	Eh
Two Electron Energy	2657.99209219	Eh
Potential Energy	-2230.64893331	Eh
Kinetic Energy	1112.79650275	Eh
Virial Ratio	2.00454344
Dispersion correction	-0.026806905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.05316	19.61251	-0.44065
y	-7.14348	7.79004	0.64655
z	16.79101	-15.36848	1.42253
μ [Debye]			4.12665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85243057	Eh
Final Single Point Energy	-1117.87923747
CPCM Dielectric	-0.03182145	Eh
Nuclear Repulsion	2285.48320138	Eh
Dispersion correction	-0.026806905	Eh

Report data

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