Resmethrin_RR_CONF997_octanol

Title:	Resmethrin_RR_CONF997_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405111
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_CONF997_octanol
O	1.045730	-1.090674	0.006488
O	3.176477	-1.747827	0.106514
O	-3.023683	-2.668168	0.133322
C	3.530855	0.770173	-1.776340
C	4.012262	1.080110	-0.390575
C	2.631659	0.482533	-0.586410
C	3.082702	1.891504	-2.682700
C	4.190741	-0.359946	-2.527794
C	4.129697	2.456030	0.130008
C	2.353834	-0.892068	-0.126161
C	5.139928	2.948090	0.855078
C	5.114316	4.365962	1.341821
C	6.351783	2.168529	1.270176
C	0.604389	-2.382074	0.457266
C	-0.874281	-2.327019	0.556537
C	-1.659894	-1.582217	1.495465
C	-1.762545	-2.961359	-0.242076
C	-2.955959	-1.826316	1.191822
C	-4.240785	-1.322412	1.742785
C	-4.920363	-0.371885	0.785247
C	-4.546313	0.968888	0.746393
C	-5.893783	-0.822717	-0.100612
C	-5.134807	1.842676	-0.155965
C	-6.483696	0.049458	-1.006742
C	-6.105663	1.384305	-1.037529
H	4.742086	0.372050	-0.012958
H	1.794648	1.164222	-0.480160
H	2.523388	2.666798	-2.160524
H	2.439478	1.504679	-3.475623
H	3.943296	2.366041	-3.159122
H	4.611403	-1.123316	-1.876774
H	5.008000	0.033616	-3.135848
H	3.485164	-0.846172	-3.205177
H	3.301627	3.122381	-0.093636
H	5.210782	4.409610	2.430304
H	5.954599	4.936195	0.936294
H	4.194266	4.881807	1.066358
H	7.258362	2.759528	1.121612
H	6.312065	1.930414	2.336885
H	6.480039	1.233037	0.729049
H	1.055675	-2.605918	1.426495
H	0.916382	-3.155269	-0.248124
H	-1.299325	-0.947525	2.290181
H	-1.643980	-3.632306	-1.079098
H	-4.026230	-0.817317	2.685688
H	-4.905162	-2.158970	1.975296
H	-3.787436	1.333207	1.429548
H	-6.198136	-1.862703	-0.080883
H	-4.836233	2.883344	-0.169791
H	-7.240842	-0.315843	-1.689110
H	-6.566092	2.064928	-1.742382

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	1.437253
O1	C10	1.329728
O2	C10	1.209629
O3	C17	1.348093
O3	C18	1.354151
C4	C7	1.509872
C4	C6	1.518955
C4	C8	1.509073
C4	C5	1.499386
C5	C6	1.517074
C5	H26	1.084706
C5	C9	1.475789
C6	H27	1.084701
C6	C10	1.475989
C7	H28	1.089303
C7	H30	1.092147
C7	H29	1.091832
C8	H32	1.092032
C8	H31	1.087896
C8	H33	1.092292
C9	C11	1.337317
C9	H34	1.086158
C11	C12	1.499312
C11	C13	1.499538
C12	H37	1.090169
C12	H35	1.093621
C12	H36	1.093478
C13	H39	1.093684
C13	H38	1.092354
C13	H40	1.088308
C14	C15	1.483021
C14	H42	1.092129
C14	H41	1.092323
C15	C16	1.433005
C15	C17	1.352473
C16	C18	1.353354
C16	H43	1.079082
C17	H44	1.079274
C18	C19	1.486021
C19	H46	1.093292
C19	H45	1.090972
C19	C20	1.510697
C20	C22	1.391238
C20	C21	1.392514
C21	H47	1.084123
C21	C23	1.387112
C22	C24	1.389157
C22	H48	1.083785
C23	C25	1.389180
C23	H49	1.082741
C24	C25	1.387686
C24	H50	1.082747
C25	H51	1.082617

Solvation input


CPCM Dielectric	-0.02683233Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75605495	Eh
Nuclear Repulsion	2017.78287288	Eh
Electronic Energy	-3097.53892784	Eh
One Electron Energy	-5474.57359186	Eh
Two Electron Energy	2377.03466402	Eh
Potential Energy	-2154.61040796	Eh
Kinetic Energy	1074.85435300	Eh
Virial Ratio	2.00456034
Dispersion correction	-0.020927362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.47389	-26.95317	-0.47928
y	18.93570	-18.16035	0.77535
z	-3.84726	3.91404	0.06679
μ [Debye]			2.32312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75605495	Eh
Final Single Point Energy	-1079.77698232
CPCM Dielectric	-0.02683233	Eh
Nuclear Repulsion	2017.78287288	Eh
Dispersion correction	-0.020927362	Eh

Report data

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