Resmethrin_RR_CONF160_water

Title:	Resmethrin_RR_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463147
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_CONF160_water
O	1.434011	-1.728558	-1.075651
O	2.318357	-2.131864	0.937020
O	-1.891617	-2.947808	1.451706
C	1.561922	1.199667	0.077190
C	2.437647	0.990822	-1.125119
C	2.541616	0.035237	0.036478
C	1.897240	2.306627	1.045151
C	0.076767	0.965775	-0.061235
C	3.594051	1.871478	-1.422696
C	2.096302	-1.371062	0.019349
C	3.633383	2.800355	-2.382552
C	4.865747	3.619968	-2.617969
C	2.484474	3.107403	-3.293072
C	0.760787	-3.003780	-1.069230
C	-0.483332	-2.910972	-0.262776
C	-1.693064	-2.242649	-0.637685
C	-0.667103	-3.318237	1.014851
C	-2.510354	-2.285859	0.439054
C	-3.825838	-1.651841	0.724494
C	-3.628838	-0.207498	1.123056
C	-3.191505	0.123980	2.403325
C	-3.810574	0.810677	0.192072
C	-2.933528	1.445236	2.741630
C	-3.559134	2.134220	0.529825
C	-3.114978	2.455256	1.805039
H	1.909123	0.611045	-1.993474
H	3.403804	0.169352	0.681735
H	1.449871	2.110270	2.021355
H	1.500175	3.258209	0.685812
H	2.970224	2.427969	1.190267
H	-0.418509	1.910562	-0.294160
H	-0.354098	0.591241	0.870346
H	-0.175399	0.267444	-0.856061
H	4.475899	1.739875	-0.801916
H	5.224793	3.501459	-3.643513
H	4.659808	4.685133	-2.485474
H	5.676981	3.345785	-1.943832
H	2.234487	4.170127	-3.244990
H	2.746961	2.901774	-4.334064
H	1.582732	2.545141	-3.057227
H	1.423884	-3.790724	-0.710190
H	0.539665	-3.200018	-2.116439
H	-1.909952	-1.770715	-1.583557
H	-0.048303	-3.865419	1.708478
H	-4.344269	-2.201633	1.512523
H	-4.448100	-1.707895	-0.169363
H	-3.048588	-0.656223	3.141854
H	-4.149798	0.565944	-0.807626
H	-2.592198	1.687111	3.740002
H	-3.707628	2.913912	-0.206162
H	-2.915811	3.485567	2.069504

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	1.442034
O1	C10	1.328705
O2	C10	1.212538
O3	C17	1.351849
O3	C18	1.358851
C4	C6	1.522286
C4	C5	1.502018
C4	C7	1.508226
C4	C8	1.509819
C5	C9	1.483704
C5	H26	1.085177
C5	C6	1.507733
C6	H27	1.085224
C6	C10	1.475220
C7	H28	1.091636
C7	H30	1.089531
C7	H29	1.091922
C8	H31	1.091868
C8	H33	1.087659
C8	H32	1.092595
C9	H34	1.086436
C9	C11	1.336295
C11	C12	1.498635
C11	C13	1.497771
C12	H36	1.092951
C12	H35	1.093023
C12	H37	1.089834
C13	H39	1.093091
C13	H38	1.092789
C13	H40	1.088531
C14	H42	1.088141
C14	H41	1.089903
C14	C15	1.485535
C15	C17	1.353502
C15	C16	1.432014
C16	H43	1.079090
C16	C18	1.352478
C17	H44	1.078629
C18	C19	1.487936
C19	H46	1.090565
C19	C20	1.511220
C19	H45	1.091802
C20	C21	1.392920
C20	C22	1.391560
C21	C23	1.388063
C21	H47	1.083774
C22	C24	1.388908
C22	H48	1.083680
C23	C25	1.389341
C23	H49	1.082477
C24	C25	1.387988
C24	H50	1.082426
C25	H51	1.082197

Solvation input


CPCM Dielectric	-0.03104033Eh
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	-1079.73736884	Eh
Nuclear Repulsion	2188.49900323	Eh
Electronic Energy	-3268.23637207	Eh
One Electron Energy	-5816.33414386	Eh
Two Electron Energy	2548.09777179	Eh
Potential Energy	-2154.59393859	Eh
Kinetic Energy	1074.85656975	Eh
Virial Ratio	2.00454088
Dispersion correction	-0.027154340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.99865	-11.81393	-0.81527
y	24.03858	-22.99131	1.04727
z	-10.06814	8.74473	-1.32341
μ [Debye]			4.76399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73736884	Eh
Final Single Point Energy	-1079.76452318
CPCM Dielectric	-0.03104033	Eh
Nuclear Repulsion	2188.49900323	Eh
Dispersion correction	-0.027154340	Eh

Report data

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