Resmethrin_RR_CONF107_water

Title:	Resmethrin_RR_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463116
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_CONF107_water
O	1.763673	-2.534328	-0.783990
O	1.913304	-1.579072	1.231639
O	-2.232176	-2.521174	1.124548
C	3.648020	0.572672	-0.253821
C	2.225061	1.035966	-0.216206
C	2.547815	-0.356809	-0.729538
C	4.555071	1.105269	-1.336615
C	4.367611	0.329710	1.049399
C	1.674989	2.034736	-1.161411
C	2.064789	-1.520642	0.032045
C	1.275198	3.269869	-0.842588
C	0.712848	4.191766	-1.881743
C	1.354274	3.850753	0.535640
C	0.984619	-3.616262	-0.246547
C	-0.390324	-3.135524	0.048366
C	-1.256486	-2.449392	-0.863513
C	-1.034294	-3.142353	1.236367
C	-2.353052	-2.090137	-0.158595
C	-3.533650	-1.257373	-0.496389
C	-3.420759	0.126921	0.103082
C	-2.381349	0.974163	-0.278527
C	-4.335532	0.574923	1.048747
C	-2.263390	2.241610	0.270178
C	-4.218548	1.844860	1.602943
C	-3.182593	2.681732	1.215773
H	1.794365	1.048899	0.780470
H	2.494848	-0.478015	-1.805934
H	4.047127	1.219457	-2.293704
H	5.403333	0.435763	-1.489062
H	4.951764	2.081985	-1.052539
H	4.906388	1.234481	1.337177
H	5.103440	-0.470620	0.950338
H	3.700970	0.076138	1.869839
H	1.594804	1.724882	-2.199515
H	0.668835	3.726484	-2.866215
H	-0.297895	4.511096	-1.613749
H	1.311666	5.102503	-1.963610
H	2.017832	4.719497	0.541990
H	0.375582	4.211285	0.862349
H	1.721857	3.151554	1.284357
H	1.459022	-4.050088	0.634849
H	0.988723	-4.367828	-1.034713
H	-1.072525	-2.233761	-1.904526
H	-0.777049	-3.537018	2.206908
H	-4.455460	-1.735346	-0.157043
H	-3.593125	-1.189936	-1.584271
H	-1.653897	0.640156	-1.010296
H	-5.148108	-0.072802	1.355634
H	-1.450554	2.886678	-0.039912
H	-4.939012	2.177623	2.339029
H	-3.088494	3.669247	1.648535

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	1.437481
O1	C10	1.335718
O2	C10	1.210532
O3	C17	1.353990
O3	C18	1.358992
C4	C5	1.496953
C4	C6	1.516803
C4	C8	1.508385
C4	C7	1.509584
C5	H26	1.085831
C5	C9	1.481058
C5	C6	1.519046
C6	C10	1.472355
C6	H27	1.084493
C7	H28	1.089525
C7	H30	1.091805
C7	H29	1.091342
C8	H33	1.087120
C8	H32	1.091689
C8	H31	1.091654
C9	C11	1.336800
C9	H34	1.086324
C11	C13	1.497729
C11	C12	1.498658
C12	H36	1.093341
C12	H35	1.089775
C12	H37	1.093036
C13	H40	1.088381
C13	H38	1.093191
C13	H39	1.092959
C14	H42	1.089070
C14	H41	1.090927
C14	C15	1.486119
C15	C17	1.351329
C15	C16	1.432668
C16	C18	1.352195
C16	H43	1.078910
C17	H44	1.078835
C18	C19	1.483716
C19	H46	1.091592
C19	H45	1.092404
C19	C20	1.512739
C20	C22	1.389891
C20	C21	1.394209
C21	C23	1.386151
C21	H47	1.084543
C22	C24	1.390525
C22	H48	1.083516
C23	C25	1.390249
C23	H49	1.083038
C24	C25	1.386888
C24	H50	1.082415
C25	H51	1.082277

Solvation input


CPCM Dielectric	-0.03226018Eh
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	-1079.73905331	Eh
Nuclear Repulsion	2193.01055934	Eh
Electronic Energy	-3272.74961265	Eh
One Electron Energy	-5825.70439125	Eh
Two Electron Energy	2552.95477859	Eh
Potential Energy	-2154.60075932	Eh
Kinetic Energy	1074.86170601	Eh
Virial Ratio	2.00453765
Dispersion correction	-0.025882321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82119	-14.77343	0.04776
y	22.45118	-22.01057	0.44061
z	-5.14879	3.90010	-1.24869
μ [Debye]			3.36791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73905331	Eh
Final Single Point Energy	-1079.76493563
CPCM Dielectric	-0.03226018	Eh
Nuclear Repulsion	2193.01055934	Eh
Dispersion correction	-0.025882321	Eh

Report data

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