Resmethrin_RR_CONF729_water

Title:	Resmethrin_RR_CONF729_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409106
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_CONF729_water
O	1.902984	-2.069889	-0.221216
O	1.908039	-0.453212	1.326355
O	-2.111056	-0.929685	-0.750590
C	4.629655	0.319344	-0.098908
C	3.533973	1.214124	-0.560813
C	3.329804	-0.294438	-0.597554
C	5.823087	0.079067	-0.991657
C	4.976482	0.296313	1.369263
C	3.578087	1.982259	-1.828175
C	2.331429	-0.909180	0.288049
C	2.512616	2.546741	-2.403577
C	2.637786	3.350654	-3.660647
C	1.123512	2.433581	-1.854469
C	0.846228	-2.752972	0.447561
C	-0.481698	-2.156598	0.132149
C	-1.734969	-2.569807	0.688233
C	-0.771915	-1.162570	-0.737436
C	-2.687129	-1.795952	0.117127
C	-4.156817	-1.705809	0.304900
C	-4.561198	-0.417863	0.982651
C	-5.236291	0.578268	0.286551
C	-4.240843	-0.202916	2.321620
C	-5.590265	1.766490	0.915448
C	-4.592149	0.981015	2.951873
C	-5.269667	1.971066	2.249530
H	2.989055	1.695278	0.246786
H	3.399925	-0.756777	-1.575145
H	6.312010	-0.859348	-0.724726
H	6.558005	0.878425	-0.877376
H	5.554677	0.019986	-2.046142
H	5.322804	-0.691932	1.676514
H	4.145090	0.578697	2.011245
H	5.787336	1.001563	1.560273
H	4.547539	2.107237	-2.301212
H	2.013536	2.934816	-4.455469
H	2.293938	4.376627	-3.504982
H	3.664964	3.391311	-4.022423
H	0.436928	2.071526	-2.623172
H	1.047617	1.764010	-0.999142
H	0.748259	3.412684	-1.546658
H	1.015524	-2.783644	1.526090
H	0.897506	-3.780476	0.085828
H	-1.899071	-3.343072	1.422326
H	-0.173933	-0.550254	-1.394766
H	-4.467063	-2.560890	0.907871
H	-4.667470	-1.794749	-0.657177
H	-5.491847	0.423902	-0.755024
H	-3.711972	-0.970486	2.875024
H	-6.116888	2.532052	0.360384
H	-4.338933	1.131638	3.993402
H	-5.544749	2.895310	2.740746

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	1.337969
O1	C14	1.424991
O2	C10	1.210473
O3	C17	1.359304
O3	C18	1.354700
C4	C8	1.508756
C4	C6	1.521509
C4	C7	1.509640
C4	C5	1.488122
C5	C9	1.482627
C5	H26	1.086582
C5	C6	1.522759
C6	H27	1.083678
C6	C10	1.469338
C7	H29	1.091851
C7	H30	1.089712
C7	H28	1.091293
C8	H32	1.087701
C8	H31	1.091316
C8	H33	1.091488
C9	H34	1.085919
C9	C11	1.336022
C11	C13	1.497977
C11	C12	1.497387
C12	H37	1.089784
C12	H35	1.092864
C12	H36	1.093199
C13	H39	1.088885
C13	H40	1.092797
C13	H38	1.092422
C14	H41	1.092166
C14	C15	1.489474
C14	H42	1.090525
C15	C17	1.352219
C15	C16	1.432012
C16	H43	1.078777
C16	C18	1.353374
C17	H44	1.079165
C18	C19	1.484374
C19	H45	1.091325
C19	H46	1.092826
C19	C20	1.510522
C20	C22	1.393437
C20	C21	1.390174
C21	C23	1.390209
C21	H47	1.083520
C22	C24	1.386480
C22	H48	1.084031
C23	H49	1.082365
C23	C25	1.387231
C24	H50	1.082399
C24	C25	1.390150
C25	H51	1.082215

Solvation input


CPCM Dielectric	-0.03242480Eh
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	-1079.73943308	Eh
Nuclear Repulsion	2093.62154615	Eh
Electronic Energy	-3173.36097922	Eh
One Electron Energy	-5626.80670519	Eh
Two Electron Energy	2453.44572597	Eh
Potential Energy	-2154.59289336	Eh
Kinetic Energy	1074.85346028	Eh
Virial Ratio	2.00454571
Dispersion correction	-0.023112222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.11780	-18.91885	0.19895
y	12.21510	-12.84889	-0.63379
z	-7.67306	6.92859	-0.74448
μ [Debye]			2.53610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73943308	Eh
Final Single Point Energy	-1079.7625453
CPCM Dielectric	-0.0324248	Eh
Nuclear Repulsion	2093.62154615	Eh
Dispersion correction	-0.023112222	Eh

Report data

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