Resmethrin_RR_CONF875_water

Title:	Resmethrin_RR_CONF875_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445037
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_CONF875_water
O	1.674661	-2.106348	-0.137200
O	1.258172	-0.301184	1.116652
O	-2.535033	-3.095894	-0.896743
C	3.959301	0.648833	-0.231869
C	2.784115	1.348991	-0.841440
C	2.770615	-0.157958	-0.733138
C	5.225343	0.515251	-1.041218
C	4.218143	0.812377	1.244280
C	2.841774	1.974779	-2.184697
C	1.830676	-0.824859	0.185991
C	2.881331	3.289160	-2.422151
C	2.919284	3.825542	-3.820427
C	2.899722	4.330853	-1.347127
C	0.774828	-2.916564	0.642937
C	-0.637078	-2.755864	0.205192
C	-1.604309	-1.783913	0.628322
C	-1.262826	-3.519060	-0.719506
C	-2.734640	-2.032747	-0.073293
C	-4.077102	-1.393207	-0.120654
C	-4.192692	-0.285611	0.889452
C	-3.701684	0.985910	0.605035
C	-4.763824	-0.521406	2.135745
C	-3.779024	2.000988	1.548241
C	-4.846642	0.492981	3.080519
C	-4.352715	1.757020	2.789596
H	2.149502	1.853390	-0.118819
H	2.959181	-0.702176	-1.652496
H	5.831808	-0.313682	-0.672019
H	5.824171	1.424565	-0.959533
H	5.032762	0.339018	-2.098998
H	4.896123	1.653689	1.400749
H	4.698861	-0.075592	1.659613
H	3.318118	1.011473	1.821787
H	2.853971	1.299645	-3.035661
H	2.065574	4.481069	-4.010970
H	3.814474	4.431006	-3.983589
H	2.907674	3.032174	-4.567324
H	2.878035	3.917756	-0.340460
H	3.798992	4.946420	-1.431595
H	2.051996	5.012836	-1.449958
H	0.893912	-2.701906	1.705132
H	1.110737	-3.937195	0.468242
H	-1.469589	-1.009338	1.365453
H	-0.947303	-4.369422	-1.304210
H	-4.848687	-2.146173	0.061366
H	-4.258436	-1.002721	-1.126755
H	-3.255116	1.183177	-0.362504
H	-5.150541	-1.506445	2.368495
H	-3.393833	2.984568	1.312573
H	-5.298697	0.294955	4.043744
H	-4.416837	2.548705	3.524704

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	1.330792
O1	C14	1.440404
O2	C10	1.211663
O3	C17	1.352403
O3	C18	1.359483
C4	C8	1.507568
C4	C7	1.508560
C4	C6	1.521564
C4	C5	1.497618
C5	C6	1.510896
C5	H26	1.085971
C5	C9	1.482995
C6	H27	1.084873
C6	C10	1.474124
C7	H29	1.091842
C7	H28	1.091438
C7	H30	1.089516
C8	H32	1.091824
C8	H33	1.087749
C8	H31	1.091762
C9	C11	1.336243
C9	H34	1.086322
C11	C12	1.498106
C11	C13	1.497043
C12	H37	1.089689
C12	H36	1.092966
C12	H35	1.093089
C13	H40	1.092847
C13	H39	1.093044
C13	H38	1.088346
C14	C15	1.486918
C14	H41	1.090191
C14	H42	1.088596
C15	C16	1.435013
C15	C17	1.352440
C16	H43	1.077719
C16	C18	1.353451
C17	H44	1.079143
C18	C19	1.487770
C19	H45	1.093358
C19	C20	1.503477
C19	H46	1.094349
C20	C21	1.392389
C20	C22	1.391056
C21	C23	1.387805
C21	H47	1.083729
C22	C24	1.388682
C22	H48	1.083524
C23	C25	1.389102
C23	H49	1.082285
C24	H50	1.082299
C24	C25	1.387946
C25	H51	1.082248

Solvation input


CPCM Dielectric	-0.02972735Eh
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	-1079.74017876	Eh
Nuclear Repulsion	2082.08358538	Eh
Electronic Energy	-3161.82376414	Eh
One Electron Energy	-5603.92479496	Eh
Two Electron Energy	2442.10103081	Eh
Potential Energy	-2154.59461970	Eh
Kinetic Energy	1074.85444094	Eh
Virial Ratio	2.00454549
Dispersion correction	-0.022364573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.82575	-22.25974	0.56601
y	20.85451	-20.97113	-0.11662
z	-6.84762	6.23210	-0.61552
μ [Debye]			2.14603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74017876	Eh
Final Single Point Energy	-1079.76254334
CPCM Dielectric	-0.02972735	Eh
Nuclear Repulsion	2082.08358538	Eh
Dispersion correction	-0.022364573	Eh

Report data

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