Resmethrin_RR_CONF127_water

Title:	Resmethrin_RR_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416042
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_CONF127_water
O	1.661557	-1.833192	-0.664811
O	1.953363	-1.700109	1.548668
O	-2.562620	-2.361321	-0.613029
C	1.260300	1.256999	-0.145333
C	2.400488	0.939972	-1.073509
C	2.316191	0.237699	0.257113
C	1.266015	2.557939	0.618340
C	-0.129140	0.803886	-0.526250
C	3.508312	1.898494	-1.297141
C	1.965451	-1.182777	0.451870
C	3.758261	2.555096	-2.433937
C	4.909992	3.507986	-2.538409
C	2.936423	2.425349	-3.679275
C	1.007099	-3.116489	-0.562082
C	-0.436289	-2.906240	-0.276201
C	-1.063328	-2.666076	0.989440
C	-1.400026	-2.709556	-1.206422
C	-2.346409	-2.326760	0.727810
C	-3.429999	-1.779554	1.586030
C	-3.326825	-0.271465	1.611913
C	-3.869061	0.498496	0.586323
C	-2.602402	0.362973	2.617223
C	-3.684489	1.874752	0.563715
C	-2.418449	1.739123	2.598331
C	-2.955548	2.498977	1.567403
H	2.114896	0.346286	-1.935186
H	2.997725	0.590730	1.024616
H	0.886490	3.367906	-0.008182
H	2.259610	2.841648	0.963370
H	0.617102	2.489518	1.494199
H	-0.700933	0.503505	0.354556
H	-0.131116	-0.023918	-1.232655
H	-0.664762	1.629764	-0.998078
H	4.161555	2.084306	-0.449023
H	5.583438	3.222859	-3.350637
H	4.561434	4.518178	-2.768170
H	5.492165	3.553947	-1.618363
H	2.099717	1.737886	-3.579723
H	2.531807	3.397286	-3.970215
H	3.550990	2.087392	-4.516444
H	1.496011	-3.742031	0.183917
H	1.149974	-3.576820	-1.537513
H	-0.611366	-2.717683	1.966515
H	-1.401915	-2.779337	-2.283063
H	-3.312616	-2.179581	2.593560
H	-4.409106	-2.096149	1.220723
H	-4.438274	0.021053	-0.202511
H	-2.172079	-0.226791	3.418262
H	-4.109065	2.460164	-0.241724
H	-1.852111	2.217287	3.387260
H	-2.809294	3.571063	1.547645

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	1.444202
O1	C10	1.327542
O2	C10	1.212742
O3	C17	1.350928
O3	C18	1.358599
C4	C6	1.521789
C4	C5	1.504010
C4	C7	1.508534
C4	C8	1.510282
C5	C9	1.481907
C5	H26	1.084672
C5	C6	1.506933
C6	C10	1.476042
C6	H27	1.085440
C7	H30	1.092199
C7	H29	1.089389
C7	H28	1.092069
C8	H32	1.088242
C8	H31	1.092243
C8	H33	1.091598
C9	C11	1.336378
C9	H34	1.086534
C11	C13	1.497704
C11	C12	1.498465
C12	H36	1.093056
C12	H35	1.092951
C12	H37	1.089735
C13	H39	1.092255
C13	H40	1.092135
C13	H38	1.087471
C14	H42	1.088018
C14	H41	1.089427
C14	C15	1.486372
C15	C17	1.353804
C15	C16	1.432726
C16	C18	1.352731
C16	H43	1.077779
C17	H44	1.078902
C18	C19	1.486655
C19	H46	1.091940
C19	H45	1.090375
C19	C20	1.511836
C20	C21	1.392370
C20	C22	1.392102
C21	C23	1.388762
C21	H47	1.083612
C22	C24	1.388519
C22	H48	1.083819
C23	H49	1.082453
C23	C25	1.388669
C24	H50	1.082492
C24	C25	1.388764
C25	H51	1.082196

Solvation input


CPCM Dielectric	-0.03050113Eh
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	-1079.73643782	Eh
Nuclear Repulsion	2215.31399166	Eh
Electronic Energy	-3295.05042948	Eh
One Electron Energy	-5870.04007307	Eh
Two Electron Energy	2574.98964359	Eh
Potential Energy	-2154.59991422	Eh
Kinetic Energy	1074.86347640	Eh
Virial Ratio	2.00453356
Dispersion correction	-0.028465992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.97879	-12.39967	-0.42088
y	21.50873	-20.89549	0.61325
z	-9.80634	8.64254	-1.16380
μ [Debye]			3.51067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73643782	Eh
Final Single Point Energy	-1079.76490381
CPCM Dielectric	-0.03050113	Eh
Nuclear Repulsion	2215.31399166	Eh
Dispersion correction	-0.028465992	Eh

Report data

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