Resmethrin_RS_CONF95_water

Title:	Resmethrin_RS_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463465
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_RS_CONF95_water
O	2.071440	2.326765	-0.751153
O	2.137594	1.157284	1.151049
O	-1.967048	2.500308	1.075996
C	3.650344	-1.015922	-0.471216
C	2.218070	-1.274743	-0.820581
C	2.783282	0.138377	-0.929345
C	4.112029	-1.147516	0.957949
C	4.694918	-1.455502	-1.469708
C	1.195171	-1.654974	0.188323
C	2.313127	1.217636	-0.044961
C	0.921262	-2.920012	0.520593
C	-0.142333	-3.253183	1.521551
C	1.632769	-4.099252	-0.067391
C	1.386526	3.404643	-0.092107
C	-0.039611	3.043540	0.116560
C	-0.971100	2.647744	-0.897735
C	-0.701223	2.930795	1.289643
C	-2.119992	2.323335	-0.262631
C	-3.399085	1.740555	-0.736917
C	-3.498237	0.272677	-0.388814
C	-4.476364	-0.195420	0.480052
C	-2.589412	-0.635877	-0.929466
C	-4.551594	-1.546412	0.800392
C	-2.662286	-1.983190	-0.613003
C	-3.644028	-2.443457	0.257412
H	2.069045	-1.724411	-1.798549
H	2.961833	0.468337	-1.945837
H	3.333990	-0.959124	1.691098
H	4.472328	-2.165042	1.122617
H	4.942637	-0.470367	1.163290
H	4.966464	-2.499866	-1.303999
H	4.341751	-1.362027	-2.497430
H	5.603192	-0.857703	-1.372977
H	0.618370	-0.868843	0.663292
H	-0.642834	-2.364182	1.904399
H	0.282170	-3.795906	2.370558
H	-0.901946	-3.909311	1.088246
H	2.004852	-4.757809	0.720381
H	2.476556	-3.824366	-0.698253
H	0.946354	-4.699923	-0.669909
H	1.488069	4.246486	-0.775786
H	1.876443	3.672969	0.845081
H	-0.797866	2.596736	-1.961259
H	-0.413847	3.114169	2.313161
H	-3.443178	1.870883	-1.819701
H	-4.250291	2.281650	-0.317392
H	-5.187581	0.499852	0.909881
H	-1.817794	-0.285434	-1.605526
H	-5.319008	-1.894990	1.479413
H	-1.951046	-2.676013	-1.044167
H	-3.699366	-3.494706	0.508447

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	1.437105
O1	C10	1.336894
O2	C10	1.210328
O3	C18	1.358909
O3	C17	1.353986
C4	C7	1.507641
C4	C6	1.514624
C4	C5	1.496814
C4	C8	1.510414
C5	H26	1.086661
C5	C9	1.486198
C5	C6	1.525845
C6	H27	1.083517
C6	C10	1.472406
C7	H30	1.091149
C7	H28	1.085515
C7	H29	1.091920
C8	H32	1.090723
C8	H31	1.091738
C8	H33	1.091642
C9	H34	1.084572
C9	C11	1.336320
C11	C13	1.497523
C11	C12	1.498050
C12	H35	1.089677
C12	H36	1.093418
C12	H37	1.093284
C13	H40	1.093160
C13	H38	1.092121
C13	H39	1.088818
C14	H42	1.091027
C14	H41	1.089233
C14	C15	1.485868
C15	C17	1.351505
C15	C16	1.432871
C16	C18	1.352239
C16	H43	1.078747
C17	H44	1.078796
C18	C19	1.483462
C19	H45	1.091490
C19	C20	1.511844
C19	H46	1.092400
C20	C21	1.389523
C20	C22	1.394180
C21	H47	1.083506
C21	C23	1.390488
C22	H48	1.084095
C22	C24	1.385897
C23	H49	1.082359
C23	C25	1.386792
C24	C25	1.390426
C24	H50	1.082483
C25	H51	1.082222

Solvation input


CPCM Dielectric	-0.03184606Eh
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	-1079.73645806	Eh
Nuclear Repulsion	2214.44871834	Eh
Electronic Energy	-3294.18517640	Eh
One Electron Energy	-5868.97371340	Eh
Two Electron Energy	2574.78853700	Eh
Potential Energy	-2154.60221249	Eh
Kinetic Energy	1074.86575444	Eh
Virial Ratio	2.00453145
Dispersion correction	-0.027371445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.89518	-12.81866	0.07652
y	-22.34991	22.02713	-0.32278
z	-1.19513	-0.12697	-1.32210
μ [Debye]			3.46468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73645806	Eh
Final Single Point Energy	-1079.7638295
CPCM Dielectric	-0.03184606	Eh
Nuclear Repulsion	2214.44871834	Eh
Dispersion correction	-0.027371445	Eh

Report data

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