Resmethrin_RR_CONF249_water

Title:	Resmethrin_RR_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416017
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_CONF249_water
O	1.584869	-1.833452	0.500137
O	1.488085	-1.420110	-1.695497
O	-2.686219	-2.205915	-0.387514
C	2.052417	1.505593	-0.652934
C	3.282789	0.932489	-1.288487
C	2.563296	0.135909	-0.227566
C	2.204268	2.602847	0.370776
C	0.807443	1.641847	-1.493819
C	4.638061	1.464448	-1.006891
C	1.833789	-1.095483	-0.581069
C	5.348635	2.226056	-1.843757
C	6.723923	2.702301	-1.488149
C	4.858527	2.663479	-3.190428
C	0.811728	-3.036317	0.333493
C	-0.645003	-2.735777	0.307273
C	-1.507557	-2.603002	1.443144
C	-1.420374	-2.482583	-0.773739
C	-2.732636	-2.281784	0.968292
C	-4.018584	-1.955872	1.633795
C	-4.295330	-0.469791	1.637017
C	-3.467784	0.391786	2.354560
C	-5.364586	0.063982	0.927280
C	-3.707644	1.757227	2.365616
C	-5.607192	1.433068	0.935052
C	-4.780570	2.283029	1.654834
H	3.124465	0.572645	-2.300641
H	3.025104	0.115217	0.753863
H	1.308671	2.672784	0.990788
H	2.341825	3.567986	-0.120849
H	3.053997	2.443301	1.033375
H	-0.095036	1.522965	-0.891105
H	0.762860	0.928260	-2.313694
H	0.776956	2.640493	-1.934283
H	5.072519	1.212930	-0.043532
H	6.777019	3.793753	-1.507293
H	7.035642	2.365001	-0.499947
H	7.460186	2.346541	-2.213713
H	5.453434	2.209960	-3.987777
H	3.813390	2.418437	-3.371429
H	4.969960	3.744530	-3.302874
H	1.058784	-3.642830	1.202601
H	1.132533	-3.577611	-0.556150
H	-1.239450	-2.735232	2.479845
H	-1.225598	-2.475834	-1.834399
H	-3.962989	-2.324677	2.659488
H	-4.842882	-2.486014	1.150958
H	-2.627950	-0.010865	2.909507
H	-6.015928	-0.594594	0.364956
H	-3.058208	2.412733	2.931580
H	-6.444915	1.833247	0.378527
H	-4.969528	3.348597	1.664282

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	1.439584
O1	C10	1.332504
O2	C10	1.211133
O3	C17	1.352065
O3	C18	1.358720
C4	C5	1.498730
C4	C6	1.522488
C4	C7	1.508313
C4	C8	1.508514
C5	H26	1.085822
C5	C9	1.482916
C5	C6	1.509226
C6	H27	1.084849
C6	C10	1.474270
C7	H29	1.091838
C7	H28	1.091513
C7	H30	1.089280
C8	H32	1.087837
C8	H33	1.091894
C8	H31	1.091726
C9	H34	1.086313
C9	C11	1.336154
C11	C12	1.498227
C11	C13	1.498355
C12	H36	1.089717
C12	H35	1.092910
C12	H37	1.093202
C13	H38	1.093325
C13	H40	1.092581
C13	H39	1.088631
C14	H42	1.089670
C14	H41	1.088229
C14	C15	1.487641
C15	C17	1.354214
C15	C16	1.432422
C16	H43	1.078942
C16	C18	1.352584
C17	H44	1.078417
C18	C19	1.484175
C19	H46	1.092543
C19	H45	1.091400
C19	C20	1.511633
C20	C21	1.393562
C20	C22	1.389946
C21	H47	1.084166
C21	C23	1.386393
C22	C24	1.390437
C22	H48	1.083594
C23	H49	1.082483
C23	C25	1.390269
C24	C25	1.387020
C24	H50	1.082425
C25	H51	1.082234

Solvation input


CPCM Dielectric	-0.02978139Eh
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	-1079.74024160	Eh
Nuclear Repulsion	2086.67971232	Eh
Electronic Energy	-3166.41995393	Eh
One Electron Energy	-5612.91321393	Eh
Two Electron Energy	2446.49326000	Eh
Potential Energy	-2154.59617956	Eh
Kinetic Energy	1074.85593796	Eh
Virial Ratio	2.00454415
Dispersion correction	-0.022760496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29112	-21.07970	0.21142
y	21.06517	-20.65709	0.40808
z	-5.76476	6.87664	1.11188
μ [Debye]			3.05810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7402416	Eh
Final Single Point Energy	-1079.7630021
CPCM Dielectric	-0.02978139	Eh
Nuclear Repulsion	2086.67971232	Eh
Dispersion correction	-0.022760496	Eh

Report data

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