Resmethrin_RR_CONF161_water

Title:	Resmethrin_RR_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463148
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_CONF161_water
O	1.405187	-1.729998	-1.097846
O	2.314104	-2.146222	0.901022
O	-1.875940	-2.959652	1.473911
C	1.534150	1.192602	0.065774
C	2.431780	1.002189	-1.123978
C	2.515189	0.029874	0.025300
C	1.848566	2.277372	1.065462
C	0.052455	0.967371	-0.117813
C	3.592204	1.884870	-1.393641
C	2.077562	-1.378016	-0.006764
C	3.651689	2.792516	-2.372298
C	4.886301	3.609365	-2.603507
C	2.522491	3.055512	-3.323462
C	0.739326	-3.010129	-1.086280
C	-0.492526	-2.922929	-0.260399
C	-1.703387	-2.246256	-0.614455
C	-0.659314	-3.333735	1.018630
C	-2.504791	-2.288719	0.474097
C	-3.812089	-1.646476	0.778501
C	-3.604881	-0.195529	1.147117
C	-3.117003	0.156708	2.403454
C	-3.832890	0.808326	0.210850
C	-2.856367	1.484426	2.713091
C	-3.578115	2.138332	0.519939
C	-3.085404	2.480281	1.771687
H	1.915805	0.635631	-2.005490
H	3.366338	0.159444	0.685866
H	1.365706	2.064558	2.021228
H	1.475591	3.241874	0.715601
H	2.917128	2.380654	1.250748
H	-0.178020	0.295914	-0.941702
H	-0.431834	1.921311	-0.336021
H	-0.407397	0.566969	0.788474
H	4.455339	1.769246	-0.744183
H	5.688139	3.347913	-1.913367
H	5.259773	3.472750	-3.621756
H	4.676998	4.676409	-2.493881
H	2.715443	2.596298	-4.296890
H	1.564850	2.681877	-2.964110
H	2.414130	4.126850	-3.504046
H	1.412543	-3.793422	-0.738699
H	0.503719	-3.205194	-2.130514
H	-1.929762	-1.769273	-1.555546
H	-0.032957	-3.886039	1.701339
H	-4.314237	-2.181645	1.586859
H	-4.454081	-1.716189	-0.100167
H	-2.935827	-0.612051	3.145577
H	-4.213856	0.547473	-0.769568
H	-2.474035	1.742548	3.692354
H	-3.764297	2.906681	-0.219385
H	-2.883173	3.515528	2.013642

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	1.442997
O1	C10	1.329075
O2	C10	1.212505
O3	C17	1.351813
O3	C18	1.358393
C4	C6	1.521845
C4	C5	1.502500
C4	C7	1.508297
C4	C8	1.509918
C5	C9	1.482710
C5	H26	1.085200
C5	C6	1.507711
C6	H27	1.085168
C6	C10	1.474686
C7	H28	1.091756
C7	H30	1.089414
C7	H29	1.091685
C8	H32	1.091857
C8	H31	1.087551
C8	H33	1.092310
C9	H34	1.086355
C9	C11	1.336087
C11	C12	1.498321
C11	C13	1.499656
C12	H37	1.092890
C12	H36	1.093150
C12	H35	1.089768
C13	H38	1.093467
C13	H40	1.091841
C13	H39	1.088951
C14	H42	1.088111
C14	H41	1.089762
C14	C15	1.485646
C15	C17	1.353697
C15	C16	1.431582
C16	H43	1.079079
C16	C18	1.352404
C17	H44	1.078635
C18	C19	1.488007
C19	H46	1.090445
C19	C20	1.511311
C19	H45	1.091788
C20	C21	1.393011
C20	C22	1.391513
C21	C23	1.388035
C21	H47	1.083772
C22	C24	1.389015
C22	H48	1.083697
C23	H49	1.082479
C23	C25	1.389398
C24	C25	1.388008
C24	H50	1.082416
C25	H51	1.082209

Solvation input


CPCM Dielectric	-0.03085598Eh
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	-1079.73688732	Eh
Nuclear Repulsion	2190.29442488	Eh
Electronic Energy	-3270.03131219	Eh
One Electron Energy	-5819.92351285	Eh
Two Electron Energy	2549.89220065	Eh
Potential Energy	-2154.59620249	Eh
Kinetic Energy	1074.85931517	Eh
Virial Ratio	2.00453787
Dispersion correction	-0.027250845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.97770	-11.79920	-0.82151
y	23.90369	-22.86661	1.03707
z	-10.13062	8.81775	-1.31287
μ [Debye]			4.73759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73688732	Eh
Final Single Point Energy	-1079.76413816
CPCM Dielectric	-0.03085598	Eh
Nuclear Repulsion	2190.29442488	Eh
Dispersion correction	-0.027250845	Eh

Report data

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