Resmethrin_RR_CONF732_water

Title:	Resmethrin_RR_CONF732_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409104
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_CONF732_water
O	1.639945	-1.871156	-0.004314
O	1.742456	0.024683	1.180024
O	-2.770001	-1.945947	-0.577034
C	4.497857	0.310924	-0.314318
C	3.466019	1.180221	-0.962166
C	3.157161	-0.280297	-0.725941
C	5.682470	-0.136344	-1.134583
C	4.834681	0.539269	1.137637
C	3.602644	1.677142	-2.353714
C	2.126525	-0.659156	0.256290
C	4.011719	2.904349	-2.686399
C	4.100915	3.334598	-4.118385
C	4.410989	3.942878	-1.683849
C	0.578521	-2.384256	0.821813
C	-0.755084	-1.916270	0.360493
C	-1.361134	-0.624131	0.509444
C	-1.658994	-2.668321	-0.309261
C	-2.577924	-0.697246	-0.076682
C	-3.701070	0.269786	-0.188311
C	-4.724193	0.047929	0.900019
C	-4.620692	0.735506	2.105898
C	-5.752238	-0.876605	0.739281
C	-5.525396	0.505707	3.132773
C	-6.657732	-1.110262	1.765861
C	-6.546366	-0.420885	2.966135
H	2.967002	1.856502	-0.273855
H	3.201216	-0.922535	-1.598914
H	5.415568	-0.370332	-2.164631
H	6.138310	-1.026898	-0.698072
H	6.443689	0.646294	-1.158482
H	5.683171	1.222478	1.207164
H	5.124646	-0.392350	1.627093
H	4.018607	0.979122	1.705740
H	3.347628	0.984314	-3.150479
H	5.123200	3.620909	-4.378014
H	3.785374	2.548938	-4.804583
H	3.479040	4.214217	-4.303074
H	3.744506	4.807777	-1.733022
H	4.409730	3.576279	-0.658760
H	5.414343	4.317091	-1.900925
H	0.756149	-2.132797	1.867859
H	0.649223	-3.466484	0.723816
H	-0.953194	0.245135	0.998544
H	-1.649645	-3.692441	-0.649049
H	-4.169165	0.189053	-1.172137
H	-3.290342	1.277125	-0.111028
H	-3.824709	1.458405	2.241738
H	-5.849941	-1.415094	-0.195974
H	-5.432915	1.051360	4.062972
H	-7.452965	-1.831319	1.626927
H	-7.253241	-0.601674	3.765330

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	1.439576
O1	C10	1.331773
O2	C10	1.211788
O3	C18	1.358860
O3	C17	1.351985
C4	C5	1.496688
C4	C8	1.507901
C4	C6	1.521986
C4	C7	1.508705
C5	H26	1.086345
C5	C9	1.483915
C5	C6	1.511393
C6	H27	1.084662
C6	C10	1.473269
C7	H29	1.091521
C7	H28	1.089489
C7	H30	1.092038
C8	H32	1.091586
C8	H33	1.087285
C8	H31	1.091579
C9	C11	1.335687
C9	H34	1.086222
C11	C12	1.497883
C11	C13	1.497687
C12	H35	1.092908
C12	H36	1.089814
C12	H37	1.092963
C13	H40	1.092647
C13	H39	1.088671
C13	H38	1.093009
C14	H42	1.088953
C14	H41	1.090411
C14	C15	1.486718
C15	C17	1.353220
C15	C16	1.434959
C16	C18	1.352578
C16	H43	1.077616
C17	H44	1.079057
C18	C19	1.486294
C19	H46	1.090597
C19	H45	1.092495
C19	C20	1.510120
C20	C21	1.391984
C20	C22	1.391933
C21	C23	1.387721
C21	H47	1.083801
C22	C24	1.388662
C22	H48	1.083613
C23	H49	1.082386
C23	C25	1.388784
C24	H50	1.082415
C24	C25	1.388633
C25	H51	1.082160

Solvation input


CPCM Dielectric	-0.02924980Eh
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	-1079.73982789	Eh
Nuclear Repulsion	2040.08727606	Eh
Electronic Energy	-3119.82710394	Eh
One Electron Energy	-5519.71671462	Eh
Two Electron Energy	2399.88961068	Eh
Potential Energy	-2154.59929289	Eh
Kinetic Energy	1074.85946501	Eh
Virial Ratio	2.00454047
Dispersion correction	-0.022194851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.07071	-27.48080	0.58991
y	15.97370	-16.09542	-0.12173
z	-8.70161	8.02002	-0.68159
μ [Debye]			2.31203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73982789	Eh
Final Single Point Energy	-1079.76202274
CPCM Dielectric	-0.0292498	Eh
Nuclear Repulsion	2040.08727606	Eh
Dispersion correction	-0.022194851	Eh

Report data

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