Resmethrin_RR_CONF780_water

Title:	Resmethrin_RR_CONF780_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409093
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF780_water
O	1.353436	-1.439878	-0.038087
O	1.816513	0.501130	0.974506
O	-2.323988	0.417428	-0.866582
C	4.608068	-0.030365	-0.436896
C	3.855621	1.051808	-1.149433
C	3.164590	-0.260228	-0.856552
C	5.644375	-0.820337	-1.196730
C	4.960803	0.167772	1.016020
C	4.130588	1.407169	-2.561011
C	2.067888	-0.322163	0.124518
C	4.660947	2.556226	-2.989490
C	4.876569	2.807222	-4.451117
C	5.093528	3.671359	-2.088686
C	0.216326	-1.648030	0.796692
C	-0.963283	-0.870852	0.325333
C	-2.243035	-0.820290	0.967667
C	-1.072316	-0.106218	-0.783280
C	-3.028156	-0.024639	0.203138
C	-4.432847	0.450035	0.331160
C	-5.203858	-0.371984	1.326490
C	-5.731499	-1.606502	0.955327
C	-5.380886	0.068124	2.633553
C	-6.428354	-2.382064	1.869565
C	-6.077714	-0.706563	3.552735
C	-6.602966	-1.933362	3.173126
H	3.549944	1.872243	-0.507834
H	3.046832	-0.932782	-1.699224
H	6.589183	-0.274252	-1.227738
H	5.346949	-1.025716	-2.224316
H	5.832057	-1.777917	-0.708179
H	5.964655	0.589442	1.091930
H	4.963855	-0.782880	1.552663
H	4.286098	0.845997	1.533773
H	3.874276	0.657587	-3.304215
H	4.556578	1.965859	-5.065171
H	4.328592	3.693372	-4.781228
H	5.930785	3.000683	-4.664499
H	6.163980	3.858288	-2.206155
H	4.589716	4.603478	-2.354822
H	4.907983	3.478214	-1.034137
H	0.446667	-1.419478	1.839512
H	0.014921	-2.718215	0.740087
H	-2.528794	-1.317061	1.881597
H	-0.391931	0.153246	-1.579104
H	-4.919143	0.405025	-0.646638
H	-4.440657	1.502122	0.630488
H	-5.598925	-1.960303	-0.060295
H	-4.974464	1.026262	2.934563
H	-6.837893	-3.336105	1.564180
H	-6.211135	-0.349398	4.565574
H	-7.148910	-2.536258	3.886797

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	1.425904
O1	C10	1.336476
O2	C10	1.209744
O3	C17	1.359348
O3	C18	1.354835
C4	C8	1.508193
C4	C6	1.520716
C4	C7	1.508422
C4	C5	1.498327
C5	H26	1.085450
C5	C9	1.481364
C5	C6	1.511536
C6	H27	1.084570
C6	C10	1.472783
C7	H30	1.091268
C7	H29	1.089301
C7	H28	1.091711
C8	H33	1.087789
C8	H31	1.091461
C8	H32	1.091666
C9	C11	1.336116
C9	H34	1.086242
C11	C12	1.498614
C11	C13	1.497363
C12	H37	1.092854
C12	H35	1.089655
C12	H36	1.092938
C13	H39	1.092475
C13	H40	1.088028
C13	H38	1.092982
C14	H42	1.090442
C14	C15	1.489182
C14	H41	1.092139
C15	C16	1.432800
C15	C17	1.351139
C16	C18	1.354245
C16	H43	1.078753
C17	H44	1.078694
C18	C19	1.488241
C19	H46	1.093867
C19	H45	1.092977
C19	C20	1.503614
C20	C22	1.390485
C20	C21	1.392911
C21	H47	1.083623
C21	C23	1.386699
C22	H48	1.083427
C22	C24	1.389462
C23	H49	1.082209
C23	C25	1.389638
C24	H50	1.082225
C24	C25	1.387454
C25	H51	1.082065

Solvation input


CPCM Dielectric	-0.03128096Eh
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	-1079.73985004	Eh
Nuclear Repulsion	2024.28929890	Eh
Electronic Energy	-3104.02914894	Eh
One Electron Energy	-5487.83736380	Eh
Two Electron Energy	2383.80821486	Eh
Potential Energy	-2154.59490472	Eh
Kinetic Energy	1074.85505468	Eh
Virial Ratio	2.00454461
Dispersion correction	-0.022052596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.52756	-29.14489	0.38267
y	8.33525	-9.01193	-0.67668
z	-9.25815	8.81758	-0.44057
μ [Debye]			2.27122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73985004	Eh
Final Single Point Energy	-1079.76190264
CPCM Dielectric	-0.03128096	Eh
Nuclear Repulsion	2024.2892989	Eh
Dispersion correction	-0.022052596	Eh

Report data

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