Resmethrin_RR_CONF4_water

Title:	Resmethrin_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405026
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_CONF4_water
O	1.910086	-2.243635	-0.799824
O	1.945691	-1.713983	1.373710
O	-2.309424	-2.030702	-1.042476
C	3.557434	0.820768	0.507732
C	2.107273	1.138361	0.379352
C	2.663180	-0.124775	-0.270173
C	4.541058	1.587388	-0.344768
C	4.118718	0.446708	1.857436
C	1.601148	2.248754	-0.467604
C	2.162632	-1.418038	0.219005
C	0.571455	2.165997	-1.314791
C	0.134911	3.346753	-2.125987
C	-0.217693	0.911002	-1.537145
C	1.050965	-3.377180	-0.559674
C	-0.355307	-2.904019	-0.447138
C	-1.056948	-2.480988	0.728694
C	-1.171466	-2.608979	-1.486396
C	-2.230735	-1.953153	0.312066
C	-3.308557	-1.218122	1.021719
C	-3.095908	0.274726	0.903344
C	-3.882756	1.050240	0.060053
C	-2.060833	0.887344	1.608000
C	-3.644752	2.413798	-0.074557
C	-1.820024	2.246036	1.475710
C	-2.613055	3.015425	0.631408
H	1.524232	0.942008	1.277911
H	2.774828	-0.073608	-1.346921
H	4.812987	2.530017	0.134343
H	4.145392	1.818299	-1.333909
H	5.457519	1.010643	-0.481721
H	4.948770	-0.254874	1.757869
H	3.381488	0.006725	2.523842
H	4.505742	1.342603	2.346657
H	2.111064	3.203191	-0.364272
H	0.154051	3.115001	-3.194084
H	-0.896607	3.621355	-1.889418
H	0.765177	4.219771	-1.958342
H	-0.088448	0.179418	-0.742773
H	-1.283401	1.137210	-1.612928
H	0.065124	0.436075	-2.480788
H	1.372374	-3.935511	0.319414
H	1.185774	-4.013396	-1.432295
H	-0.724184	-2.551261	1.751681
H	-1.077049	-2.743940	-2.552810
H	-3.289369	-1.516624	2.071028
H	-4.288852	-1.492908	0.626979
H	-4.689468	0.587932	-0.496243
H	-1.433537	0.293778	2.263562
H	-4.266970	3.004922	-0.734174
H	-1.011959	2.705669	2.030308
H	-2.426730	4.076366	0.526405

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	1.335441
O1	C14	1.442458
O2	C10	1.211607
O3	C18	1.359040
O3	C17	1.351450
C4	C8	1.508861
C4	C6	1.516205
C4	C5	1.490072
C4	C7	1.510622
C5	H26	1.088990
C5	C9	1.485419
C5	C6	1.525263
C6	C10	1.470501
C6	H27	1.083729
C7	H28	1.091807
C7	H29	1.090079
C7	H30	1.091463
C8	H31	1.091383
C8	H32	1.086826
C8	H33	1.091674
C9	H34	1.087033
C9	C11	1.335980
C11	C12	1.497596
C11	C13	1.499069
C12	H37	1.089725
C12	H35	1.093118
C12	H36	1.093344
C13	H40	1.093619
C13	H39	1.092084
C13	H38	1.087633
C14	H41	1.089877
C14	H42	1.088307
C14	C15	1.488001
C15	C17	1.353965
C15	C16	1.433121
C16	H43	1.078041
C16	C18	1.352762
C17	H44	1.079059
C18	C19	1.485119
C19	H46	1.091927
C19	C20	1.512557
C19	H45	1.091110
C20	C21	1.389853
C20	C22	1.393995
C21	C23	1.390703
C21	H47	1.083503
C22	H48	1.084243
C22	C24	1.386194
C23	H49	1.082440
C23	C25	1.387350
C24	H50	1.082502
C24	C25	1.390577
C25	H51	1.082284

Solvation input


CPCM Dielectric	-0.02783799Eh
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	-1079.73739597	Eh
Nuclear Repulsion	2282.29606931	Eh
Electronic Energy	-3362.03346527	Eh
One Electron Energy	-6004.35390962	Eh
Two Electron Energy	2642.32044435	Eh
Potential Energy	-2154.59624956	Eh
Kinetic Energy	1074.85885359	Eh
Virial Ratio	2.00453877
Dispersion correction	-0.031393933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.94356	-11.12294	-0.17937
y	16.49296	-16.13522	0.35775
z	-2.98714	2.08778	-0.89935
μ [Debye]			2.50208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73739597	Eh
Final Single Point Energy	-1079.7687899
CPCM Dielectric	-0.02783799	Eh
Nuclear Repulsion	2282.29606931	Eh
Dispersion correction	-0.031393933	Eh

Report data

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