Resmethrin_RR_CONF352_water

Title:	Resmethrin_RR_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463187
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF352_water
O	1.664830	-2.109688	-0.315896
O	0.767896	-0.771474	-1.867082
O	-2.801354	-2.414365	-0.001087
C	2.094780	1.410892	0.014422
C	2.859706	1.268988	-1.267546
C	2.529222	0.032175	-0.455259
C	2.792372	1.933157	1.246867
C	0.644369	1.821926	-0.052344
C	4.269345	1.680493	-1.411327
C	1.561719	-0.952714	-0.970973
C	4.768332	2.344894	-2.458119
C	6.219607	2.710307	-2.521822
C	3.928965	2.767011	-3.635968
C	0.729126	-3.151782	-0.632325
C	-0.624211	-2.834490	-0.108216
C	-0.973110	-2.521808	1.246029
C	-1.772889	-2.746966	-0.814872
C	-2.302517	-2.271191	1.254932
C	-3.236171	-1.806620	2.309235
C	-3.700019	-0.384692	2.081410
C	-2.786710	0.611029	1.741961
C	-5.040947	-0.042442	2.218079
C	-3.203518	1.917754	1.538575
C	-5.462010	1.267523	2.020754
C	-4.545641	2.250890	1.676782
H	2.250895	1.389069	-2.157918
H	3.344164	-0.398409	0.116167
H	2.828397	3.024290	1.230475
H	3.813494	1.567793	1.346687
H	2.248658	1.634925	2.145137
H	0.079212	1.388416	0.775444
H	0.155757	1.535288	-0.981061
H	0.568874	2.907624	0.033925
H	4.942738	1.409388	-0.603814
H	6.693792	2.277299	-3.406553
H	6.347913	3.792755	-2.605033
H	6.769606	2.371381	-1.643998
H	3.094221	3.403956	-3.338687
H	4.520320	3.326620	-4.360106
H	3.503907	1.910343	-4.162840
H	1.141566	-4.036029	-0.148193
H	0.703268	-3.339822	-1.706898
H	-0.313363	-2.476305	2.098471
H	-2.002596	-2.893796	-1.858762
H	-2.716672	-1.879439	3.267436
H	-4.103299	-2.468433	2.376705
H	-1.737555	0.362454	1.631032
H	-5.764205	-0.806209	2.478416
H	-2.478528	2.675869	1.269397
H	-6.509723	1.516594	2.129863
H	-4.874057	3.269365	1.515047

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	1.333547
O1	C14	1.435837
O2	C10	1.210791
O3	C17	1.353000
O3	C18	1.359015
C4	C6	1.519934
C4	C5	1.499563
C4	C7	1.509409
C4	C8	1.509006
C5	C6	1.516158
C5	H26	1.085280
C5	C9	1.475497
C6	H27	1.084463
C6	C10	1.473781
C7	H30	1.091538
C7	H28	1.091851
C7	H29	1.089103
C8	H32	1.087850
C8	H33	1.091733
C8	H31	1.092047
C9	C11	1.336484
C9	H34	1.085833
C11	C12	1.497927
C11	C13	1.506668
C12	H37	1.089929
C12	H36	1.093197
C12	H35	1.093205
C13	H39	1.089605
C13	H38	1.091271
C13	H40	1.091856
C14	H42	1.091208
C14	H41	1.089212
C14	C15	1.485559
C15	C17	1.351475
C15	C16	1.432997
C16	C18	1.352853
C16	H43	1.078886
C17	H44	1.078903
C18	C19	1.482933
C19	C20	1.512924
C19	H45	1.092397
C19	H46	1.092913
C20	C22	1.390648
C20	C21	1.393133
C21	C23	1.386588
C21	H47	1.083892
C22	C24	1.390050
C22	H48	1.083613
C23	C25	1.389739
C23	H49	1.082962
C24	C25	1.387465
C24	H50	1.082425
C25	H51	1.082269

Solvation input


CPCM Dielectric	-0.03234064Eh
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	-1079.73975079	Eh
Nuclear Repulsion	2119.75507230	Eh
Electronic Energy	-3199.49482309	Eh
One Electron Energy	-5679.03547129	Eh
Two Electron Energy	2479.54064820	Eh
Potential Energy	-2154.59377027	Eh
Kinetic Energy	1074.85401949	Eh
Virial Ratio	2.00454548
Dispersion correction	-0.023952044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98187	-20.24502	0.73685
y	20.01458	-20.06204	-0.04747
z	-4.07451	5.09147	1.01696
μ [Debye]			3.19440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73975079	Eh
Final Single Point Energy	-1079.76370283
CPCM Dielectric	-0.03234064	Eh
Nuclear Repulsion	2119.7550723	Eh
Dispersion correction	-0.023952044	Eh

Report data

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