Resmethrin_RR_CONF93_water

Title:	Resmethrin_RR_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409066
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_CONF93_water
O	1.741710	-2.419943	-0.802536
O	2.040890	-1.582355	1.250057
O	-2.536780	-2.514768	-0.573356
C	3.842816	0.520607	-0.244009
C	2.469578	1.081047	-0.039372
C	2.635159	-0.290148	-0.676514
C	4.698716	1.057907	-1.365863
C	4.647315	0.123848	0.968845
C	1.909403	2.179688	-0.852593
C	2.131732	-1.469817	0.047147
C	1.389505	3.320493	-0.386980
C	0.825849	4.345571	-1.324364
C	1.313069	3.695650	1.061237
C	0.964047	-3.521402	-0.291059
C	-0.444640	-3.087807	-0.093127
C	-1.022186	-2.429929	1.041879
C	-1.416003	-3.110767	-1.035810
C	-2.285573	-2.095084	0.695512
C	-3.329232	-1.287547	1.371995
C	-3.427595	0.104332	0.785027
C	-2.297595	0.917087	0.701963
C	-4.642159	0.598839	0.323525
C	-2.382783	2.194690	0.169984
C	-4.731087	1.880150	-0.209043
C	-3.601703	2.681629	-0.287351
H	2.135178	1.044904	0.992053
H	2.480535	-0.328636	-1.749053
H	4.127873	1.272227	-2.268560
H	5.475916	0.338793	-1.630465
H	5.193440	1.980929	-1.057553
H	5.281471	0.959066	1.271754
H	5.302514	-0.720408	0.745655
H	4.031987	-0.142446	1.824684
H	1.921829	2.031884	-1.928649
H	1.343514	5.302433	-1.218536
H	0.897670	4.035356	-2.366569
H	-0.227120	4.539595	-1.101669
H	1.715460	2.941773	1.734891
H	1.862147	4.623466	1.240847
H	0.278679	3.891171	1.355849
H	1.407023	-3.921120	0.620745
H	1.030834	-4.286385	-1.062304
H	-0.552930	-2.220493	1.989392
H	-1.450388	-3.504918	-2.039816
H	-3.067803	-1.226462	2.430497
H	-4.301966	-1.781631	1.316835
H	-1.340598	0.547606	1.052827
H	-5.528017	-0.022610	0.379588
H	-1.495550	2.813119	0.112402
H	-5.684612	2.249091	-0.564321
H	-3.667522	3.678657	-0.703094

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	1.442075
O1	C10	1.332973
O2	C10	1.211573
O3	C18	1.359877
O3	C17	1.351007
C4	C6	1.517504
C4	C8	1.508526
C4	C5	1.497248
C4	C7	1.509905
C5	H26	1.084881
C5	C9	1.477206
C5	C6	1.521033
C6	C10	1.472665
C6	H27	1.084311
C7	H28	1.089338
C7	H30	1.091685
C7	H29	1.091411
C8	H31	1.091557
C8	H33	1.087199
C8	H32	1.091727
C9	C11	1.337358
C9	H34	1.086231
C11	C13	1.497971
C11	C12	1.499060
C12	H37	1.093610
C12	H36	1.089763
C12	H35	1.093051
C13	H39	1.092973
C13	H38	1.088145
C13	H40	1.093155
C14	H42	1.088337
C14	H41	1.089674
C14	C15	1.487138
C15	C17	1.353782
C15	C16	1.433388
C16	H43	1.077889
C16	C18	1.352124
C17	H44	1.079150
C18	C19	1.482892
C19	C20	1.513781
C19	H45	1.092018
C19	H46	1.092416
C20	C21	1.394407
C20	C22	1.390211
C21	H47	1.084189
C21	C23	1.386553
C22	C24	1.390430
C22	H48	1.083553
C23	H49	1.083029
C23	C25	1.389975
C24	C25	1.387086
C24	H50	1.082382
C25	H51	1.082238

Solvation input


CPCM Dielectric	-0.02987108Eh
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	-1079.73933639	Eh
Nuclear Repulsion	2175.55137259	Eh
Electronic Energy	-3255.29070899	Eh
One Electron Energy	-5790.58006644	Eh
Two Electron Energy	2535.28935746	Eh
Potential Energy	-2154.59453568	Eh
Kinetic Energy	1074.85519929	Eh
Virial Ratio	2.00454400
Dispersion correction	-0.025189613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.82555	-15.77630	0.04925
y	21.85831	-21.44361	0.41471
z	-0.70837	0.09692	-0.61144
μ [Debye]			1.88208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73933639	Eh
Final Single Point Energy	-1079.76452601
CPCM Dielectric	-0.02987108	Eh
Nuclear Repulsion	2175.55137259	Eh
Dispersion correction	-0.025189613	Eh

Report data

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