Resmethrin_RS_CONF951_octanol

Title:	Resmethrin_RS_CONF951_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463429
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF951_octanol
O	1.051794	0.553905	0.247055
O	3.158844	1.205886	0.587888
O	-3.077346	1.736467	0.942969
C	3.860019	-1.242755	-1.241182
C	3.939054	-1.721896	0.164056
C	2.690960	-0.972694	-0.308211
C	4.745483	-0.120023	-1.721556
C	3.586580	-2.274209	-2.310880
C	4.881028	-1.156304	1.158885
C	2.373441	0.366515	0.214508
C	4.678986	-1.212611	2.477039
C	5.679297	-0.674441	3.452006
C	3.422829	-1.800623	3.057411
C	0.571978	1.812142	0.744458
C	-0.897679	1.829478	0.547797
C	-1.604297	1.983316	-0.688129
C	-1.849953	1.682814	1.497587
C	-2.922667	1.919536	-0.389532
C	-4.151850	1.965550	-1.222020
C	-4.843186	0.623754	-1.289405
C	-6.066694	0.413672	-0.664323
C	-4.247422	-0.434219	-1.972933
C	-6.688633	-0.827958	-0.725106
C	-4.865213	-1.673749	-2.036087
C	-6.089873	-1.874737	-1.410272
H	3.732834	-2.781288	0.302473
H	1.815923	-1.588811	-0.479552
H	5.696513	-0.527691	-2.070496
H	4.283256	0.395512	-2.565831
H	4.968664	0.625198	-0.963291
H	4.518270	-2.735672	-2.645434
H	2.934572	-3.071619	-1.951784
H	3.109100	-1.821512	-3.182282
H	5.794408	-0.703632	0.784865
H	5.234148	0.100927	4.081450
H	6.550165	-0.246402	2.955412
H	6.028596	-1.458169	4.129888
H	3.256097	-2.826778	2.720744
H	2.538455	-1.227785	2.765100
H	3.451334	-1.816417	4.147143
H	1.044926	2.631012	0.199532
H	0.825665	1.918645	1.801361
H	-1.176823	2.125206	-1.668809
H	-1.800599	1.544195	2.566921
H	-3.861799	2.287841	-2.223693
H	-4.842019	2.720580	-0.836291
H	-6.541463	1.227028	-0.128032
H	-3.290642	-0.285095	-2.460988
H	-7.642942	-0.975501	-0.235256
H	-4.391700	-2.484500	-2.575428
H	-6.574153	-2.841721	-1.459409

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	1.435546
O1	C10	1.335262
O2	C10	1.208641
O3	C17	1.347952
O3	C18	1.353883
C4	C5	1.486781
C4	C8	1.510934
C4	C7	1.508421
C4	C6	1.519890
C5	H26	1.088116
C5	C6	1.530385
C5	C9	1.482192
C6	H27	1.083812
C6	C10	1.472255
C7	H30	1.086338
C7	H28	1.091975
C7	H29	1.091893
C8	H33	1.091908
C8	H32	1.090838
C8	H31	1.092209
C9	C11	1.334736
C9	H34	1.085848
C11	C12	1.496933
C11	C13	1.503503
C12	H36	1.090061
C12	H35	1.093413
C12	H37	1.093510
C13	H40	1.090219
C13	H39	1.093484
C13	H38	1.092766
C14	H41	1.091408
C14	C15	1.482858
C14	H42	1.092128
C15	C17	1.352936
C15	C16	1.431953
C16	C18	1.353266
C16	H43	1.079166
C17	H44	1.079410
C18	C19	1.485276
C19	H45	1.091490
C19	H46	1.093248
C19	C20	1.510928
C20	C21	1.389904
C20	C22	1.393360
C21	H47	1.083772
C21	C23	1.390017
C22	H48	1.084372
C22	C24	1.386394
C23	H49	1.082787
C23	C25	1.386980
C24	H50	1.082784
C24	C25	1.389904
C25	H51	1.082589

Solvation input


CPCM Dielectric	-0.02744641Eh
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	-1079.75103760	Eh
Nuclear Repulsion	2054.81600500	Eh
Electronic Energy	-3134.56704260	Eh
One Electron Energy	-5548.94215552	Eh
Two Electron Energy	2414.37511292	Eh
Potential Energy	-2154.61673769	Eh
Kinetic Energy	1074.86570009	Eh
Virial Ratio	2.00454507
Dispersion correction	-0.022362986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.20793	-24.78431	-0.57638
y	-11.27356	10.71021	-0.56335
z	1.15702	-1.56759	-0.41057
μ [Debye]			2.29910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7510376	Eh
Final Single Point Energy	-1079.77340059
CPCM Dielectric	-0.02744641	Eh
Nuclear Repulsion	2054.816005	Eh
Dispersion correction	-0.022362986	Eh

Report data

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