Resmethrin_RR_CONF209_water

Title:	Resmethrin_RR_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445169
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_CONF209_water
O	1.558704	-1.756200	0.489177
O	1.428277	-1.207966	-1.675527
O	-2.720603	-2.233032	-0.471878
C	2.045054	1.648868	-0.483694
C	3.258532	1.090775	-1.163941
C	2.531762	0.251574	-0.132630
C	2.211823	2.689465	0.597174
C	0.792935	1.847431	-1.301407
C	4.623682	1.570333	-0.868796
C	1.791828	-0.952901	-0.548543
C	5.536422	1.967756	-1.761679
C	6.889963	2.434071	-1.316316
C	5.327347	2.001632	-3.244806
C	0.797217	-2.954784	0.254630
C	-0.662592	-2.672979	0.234273
C	-1.523439	-2.514181	1.368931
C	-1.448497	-2.487698	-0.851993
C	-2.759516	-2.251821	0.886098
C	-4.058680	-1.948231	1.540179
C	-4.380213	-0.473750	1.482234
C	-3.962955	0.374943	2.503905
C	-5.059622	0.068111	0.394849
C	-4.220965	1.737394	2.443922
C	-5.316451	1.431502	0.330467
C	-4.896355	2.270790	1.353723
H	3.079733	0.781666	-2.188216
H	3.003685	0.173215	0.840690
H	3.069837	2.498180	1.239902
H	1.325252	2.722041	1.233105
H	2.338804	3.680488	0.156506
H	0.723158	1.177972	-2.155839
H	0.772407	2.867976	-1.688671
H	-0.101772	1.712064	-0.690500
H	4.901170	1.601957	0.181022
H	7.001036	2.405018	-0.232571
H	7.680835	1.818947	-1.753550
H	7.078586	3.458323	-1.648430
H	5.450505	3.020500	-3.620736
H	6.080402	1.394727	-3.753720
H	4.347346	1.651307	-3.561965
H	1.050204	-3.606262	1.089003
H	1.124746	-3.443015	-0.663112
H	-1.249649	-2.593524	2.409477
H	-1.255983	-2.520658	-1.912746
H	-3.994045	-2.274373	2.578677
H	-4.858754	-2.527197	1.072193
H	-3.433643	-0.035315	3.356101
H	-5.395257	-0.579284	-0.406694
H	-3.894566	2.382435	3.249594
H	-5.846131	1.838548	-0.521264
H	-5.101397	3.332366	1.306378

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	1.439263
O1	C10	1.332854
O2	C10	1.211330
O3	C17	1.351886
O3	C18	1.358663
C4	C7	1.509612
C4	C6	1.520711
C4	C5	1.498910
C4	C8	1.508603
C5	C9	1.476726
C5	H26	1.084738
C5	C6	1.515274
C6	C10	1.473515
C6	H27	1.084529
C7	H30	1.091989
C7	H29	1.091548
C7	H28	1.088980
C8	H31	1.087703
C8	H32	1.091745
C8	H33	1.091802
C9	H34	1.086332
C9	C11	1.337266
C11	C12	1.499290
C11	C13	1.498174
C12	H35	1.089809
C12	H37	1.093147
C12	H36	1.093174
C13	H38	1.092970
C13	H40	1.087989
C13	H39	1.092895
C14	H41	1.088395
C14	H42	1.089906
C14	C15	1.486900
C15	C17	1.353495
C15	C16	1.433082
C16	H43	1.078885
C16	C18	1.352718
C17	H44	1.078585
C18	C19	1.485872
C19	H46	1.092854
C19	H45	1.090424
C19	C20	1.510243
C20	C22	1.391983
C20	C21	1.392191
C21	H47	1.083845
C21	C23	1.387962
C22	C24	1.388863
C22	H48	1.083625
C23	H49	1.082461
C23	C25	1.388955
C24	H50	1.082448
C24	C25	1.388502
C25	H51	1.082233

Solvation input


CPCM Dielectric	-0.03045216Eh
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	-1079.74143148	Eh
Nuclear Repulsion	2081.52991091	Eh
Electronic Energy	-3161.27134238	Eh
One Electron Energy	-5602.73801070	Eh
Two Electron Energy	2441.46666832	Eh
Potential Energy	-2154.59365150	Eh
Kinetic Energy	1074.85222002	Eh
Virial Ratio	2.00454873
Dispersion correction	-0.022161746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.52926	-22.26193	0.26733
y	19.59914	-19.33847	0.26068
z	-4.86389	5.97434	1.11045
μ [Debye]			2.97782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74143148	Eh
Final Single Point Energy	-1079.76359322
CPCM Dielectric	-0.03045216	Eh
Nuclear Repulsion	2081.52991091	Eh
Dispersion correction	-0.022161746	Eh

Report data

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