Resmethrin_RR_CONF417_water

Title:	Resmethrin_RR_CONF417_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415983
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_CONF417_water
O	1.192248	-1.466815	-1.235157
O	0.886060	0.725129	-1.567896
O	-2.359964	-2.255857	1.354389
C	3.513337	0.818122	0.185816
C	3.807912	1.160558	-1.243869
C	3.037441	-0.103765	-0.926166
C	4.619607	0.278346	1.060080
C	2.525806	1.670528	0.944348
C	5.161766	1.049384	-1.824082
C	1.608503	-0.202177	-1.274994
C	5.784791	2.005112	-2.519768
C	7.152345	1.779156	-3.088976
C	5.178037	3.349366	-2.811111
C	-0.184585	-1.751462	-1.541568
C	-1.048218	-1.652134	-0.335508
C	-1.457317	-0.479385	0.383517
C	-1.625776	-2.693874	0.306649
C	-2.247213	-0.902661	1.396544
C	-3.013224	-0.181335	2.444525
C	-4.496089	-0.195223	2.159361
C	-5.032135	0.676173	1.214009
C	-5.341540	-1.093175	2.801619
C	-6.387499	0.654400	0.920336
C	-6.699946	-1.118231	2.509056
C	-7.226270	-0.244685	1.567867
H	3.196711	1.963939	-1.641632
H	3.585749	-1.036144	-1.005106
H	5.287009	-0.399765	0.530359
H	4.204680	-0.266100	1.909988
H	5.222638	1.097881	1.456020
H	1.968104	1.073558	1.669090
H	1.809795	2.176472	0.300740
H	3.062579	2.441400	1.500289
H	5.678662	0.106156	-1.672900
H	7.872308	2.485584	-2.667597
H	7.517087	0.770058	-2.898070
H	7.159667	1.942789	-4.169901
H	5.954115	4.100713	-2.962638
H	4.581925	3.324245	-3.727319
H	4.529230	3.706115	-2.011612
H	-0.184247	-2.772183	-1.920197
H	-0.535921	-1.099498	-2.341577
H	-1.206624	0.546787	0.169787
H	-1.606754	-3.759077	0.134978
H	-2.647042	0.845809	2.474001
H	-2.816264	-0.618697	3.426482
H	-4.381604	1.379022	0.706130
H	-4.937219	-1.774722	3.540526
H	-6.790666	1.341247	0.187287
H	-7.346811	-1.820840	3.018546
H	-8.284218	-0.261781	1.340644

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	1.331978
O1	C14	1.438951
O2	C10	1.211450
O3	C18	1.358539
O3	C17	1.352276
C4	C5	1.499345
C4	C7	1.509811
C4	C6	1.520808
C4	C8	1.509034
C5	H26	1.084990
C5	C9	1.477135
C5	C6	1.514290
C6	C10	1.474188
C6	H27	1.084529
C7	H30	1.091812
C7	H28	1.088974
C7	H29	1.091297
C8	H33	1.091531
C8	H32	1.087604
C8	H31	1.092088
C9	H34	1.086148
C9	C11	1.336247
C11	C12	1.498418
C11	C13	1.503346
C12	H35	1.093137
C12	H37	1.093265
C12	H36	1.089844
C13	H38	1.090770
C13	H39	1.093352
C13	H40	1.089688
C14	H42	1.090187
C14	H41	1.088683
C14	C15	1.486711
C15	C17	1.353204
C15	C16	1.435165
C16	H43	1.077755
C16	C18	1.352524
C17	H44	1.079115
C18	C19	1.485041
C19	H46	1.092849
C19	C20	1.510099
C19	H45	1.090863
C20	C21	1.392970
C20	C22	1.390540
C21	C23	1.386986
C21	H47	1.084033
C22	H48	1.083497
C22	C24	1.389780
C23	H49	1.082434
C23	C25	1.389672
C24	H50	1.082439
C24	C25	1.387781
C25	H51	1.082209

Solvation input


CPCM Dielectric	-0.02976262Eh
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	-1079.74067904	Eh
Nuclear Repulsion	2038.76671092	Eh
Electronic Energy	-3118.50738997	Eh
One Electron Energy	-5516.95195005	Eh
Two Electron Energy	2398.44456009	Eh
Potential Energy	-2154.58902129	Eh
Kinetic Energy	1074.84834225	Eh
Virial Ratio	2.00455165
Dispersion correction	-0.022128797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.11134	-28.41152	0.69982
y	14.37768	-14.70049	-0.32281
z	-4.39388	4.69127	0.29739
μ [Debye]			2.09971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74067904	Eh
Final Single Point Energy	-1079.76280784
CPCM Dielectric	-0.02976262	Eh
Nuclear Repulsion	2038.76671092	Eh
Dispersion correction	-0.022128797	Eh

Report data

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