Resmethrin_RR_CONF701_water

Title:	Resmethrin_RR_CONF701_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445079
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_CONF701_water
O	1.918783	-2.125023	-0.260509
O	1.860562	-0.546791	1.324748
O	-2.089482	-0.988660	-0.818166
C	4.553582	0.385788	-0.024189
C	3.424465	1.216330	-0.521739
C	3.309676	-0.303494	-0.567464
C	5.788593	0.223998	-0.877515
C	4.858533	0.373966	1.453432
C	3.467072	1.986009	-1.788332
C	2.310301	-0.966052	0.281604
C	2.390797	2.478394	-2.408552
C	2.514125	3.271599	-3.672715
C	0.990454	2.285467	-1.912645
C	0.856478	-2.835793	0.372396
C	-0.468952	-2.227953	0.064993
C	-1.718002	-2.590883	0.664515
C	-0.756341	-1.255544	-0.829649
C	-2.664901	-1.810044	0.093650
C	-4.124063	-1.664363	0.323570
C	-4.466603	-0.353258	0.993006
C	-5.222859	0.611691	0.337516
C	-4.017393	-0.090267	2.285767
C	-5.530196	1.815914	0.961099
C	-4.321338	1.109627	2.910346
C	-5.080662	2.068246	2.248836
H	2.822426	1.661935	0.265371
H	3.437704	-0.756088	-1.543805
H	6.322486	-0.687213	-0.602386
H	6.470510	1.063327	-0.727575
H	5.562370	0.162310	-1.941627
H	5.622907	1.122428	1.670481
H	5.253177	-0.595306	1.763450
H	3.995450	0.603490	2.073882
H	4.443275	2.166602	-2.228530
H	1.951773	2.803010	-4.484328
H	2.097077	4.274372	-3.548711
H	3.550164	3.374951	-3.994573
H	0.525860	3.248239	-1.683740
H	0.371451	1.824861	-2.686882
H	0.925664	1.663658	-1.020929
H	1.013842	-2.903424	1.450885
H	0.917032	-3.849221	-0.025248
H	-1.883380	-3.333437	1.429467
H	-0.161127	-0.679550	-1.521250
H	-4.446758	-2.498541	0.949230
H	-4.667500	-1.749548	-0.620703
H	-5.578752	0.420825	-0.668000
H	-3.423687	-0.831931	2.807968
H	-6.122246	2.555894	0.438116
H	-3.966837	1.297291	3.915749
H	-5.319873	3.004445	2.736278

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	1.338053
O1	C14	1.426273
O2	C10	1.210865
O3	C17	1.359641
O3	C18	1.355429
C4	C8	1.508807
C4	C6	1.522353
C4	C7	1.509832
C4	C5	1.487367
C5	C9	1.482727
C5	H26	1.086534
C5	C6	1.524838
C6	H27	1.083732
C6	C10	1.469234
C7	H30	1.089641
C7	H28	1.091349
C7	H29	1.091772
C8	H33	1.087452
C8	H32	1.091487
C8	H31	1.091592
C9	H34	1.085984
C9	C11	1.336220
C11	C13	1.498034
C11	C12	1.497495
C12	H37	1.089794
C12	H35	1.092946
C12	H36	1.093096
C13	H40	1.089037
C13	H38	1.093241
C13	H39	1.093053
C14	C15	1.490212
C14	H42	1.090332
C14	H41	1.092005
C15	C17	1.352241
C15	C16	1.432226
C16	H43	1.078836
C16	C18	1.353593
C17	H44	1.079055
C18	C19	1.484331
C19	H45	1.091529
C19	H46	1.092809
C19	C20	1.511448
C20	C22	1.393623
C20	C21	1.390222
C21	C23	1.390491
C21	H47	1.083583
C22	C24	1.386444
C22	H48	1.084088
C23	H49	1.082407
C23	C25	1.387090
C24	H50	1.082462
C24	C25	1.390366
C25	H51	1.082262

Solvation input


CPCM Dielectric	-0.03227012Eh
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	-1079.73927944	Eh
Nuclear Repulsion	2102.82685775	Eh
Electronic Energy	-3182.56613719	Eh
One Electron Energy	-5645.26241727	Eh
Two Electron Energy	2462.69628008	Eh
Potential Energy	-2154.57855653	Eh
Kinetic Energy	1074.83927709	Eh
Virial Ratio	2.00455882
Dispersion correction	-0.023284399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.52093	-18.32906	0.19187
y	12.50474	-13.08404	-0.57930
z	-7.36489	6.61532	-0.74957
μ [Debye]			2.45682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73927944	Eh
Final Single Point Energy	-1079.76256384
CPCM Dielectric	-0.03227012	Eh
Nuclear Repulsion	2102.82685775	Eh
Dispersion correction	-0.023284399	Eh

Report data

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