Resmethrin_RR_CONF23_octanol

Title:	Resmethrin_RR_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445396
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_CONF23_octanol
O	1.704045	-2.055735	-1.106249
O	2.173014	-1.825425	1.066225
O	-2.022288	-2.649965	1.203021
C	3.844674	0.660227	0.226512
C	2.440611	1.122051	0.426951
C	2.715106	-0.072428	-0.473579
C	4.742510	1.457911	-0.689327
C	4.590283	0.034082	1.379729
C	1.929919	2.391712	-0.151144
C	2.195758	-1.387448	-0.060042
C	0.813622	2.524620	-0.872390
C	0.391791	3.855457	-1.414911
C	-0.088833	1.377910	-1.221458
C	0.953062	-3.251398	-0.840057
C	-0.369247	-2.913034	-0.250363
C	-1.418699	-2.158346	-0.867198
C	-0.796592	-3.175019	1.006347
C	-2.393645	-2.020315	0.062285
C	-3.677532	-1.267571	0.072558
C	-3.473358	0.215648	0.289576
C	-3.996883	1.139484	-0.608985
C	-2.745902	0.686025	1.382235
C	-3.804317	2.503243	-0.422277
C	-2.549101	2.045713	1.569175
C	-3.078555	2.961285	0.667314
H	2.018506	0.851369	1.393058
H	2.636408	0.121373	-1.537248
H	5.544486	0.829592	-1.082304
H	5.208701	2.284207	-0.148352
H	4.205889	1.878740	-1.540038
H	5.282415	-0.735823	1.032172
H	3.936180	-0.414107	2.123307
H	5.183296	0.799059	1.885797
H	2.518915	3.281549	0.057499
H	-0.588770	4.142335	-1.025679
H	1.099035	4.647643	-1.168793
H	0.291255	3.818820	-2.503298
H	0.119623	1.007961	-2.229696
H	0.002853	0.538846	-0.535243
H	-1.133144	1.695441	-1.221385
H	1.513620	-3.933027	-0.198326
H	0.843261	-3.724285	-1.815318
H	-1.432627	-1.756521	-1.868957
H	-0.354597	-3.706794	1.834632
H	-4.331926	-1.673289	0.848996
H	-4.191792	-1.425959	-0.876695
H	-4.559976	0.790749	-1.466989
H	-2.326266	-0.012684	2.096626
H	-4.219305	3.206433	-1.133458
H	-1.979659	2.392347	2.422354
H	-2.924401	4.022699	0.814294

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	1.335267
O1	C14	1.436817
O2	C10	1.208643
O3	C17	1.347848
O3	C18	1.354859
C4	C8	1.509271
C4	C6	1.517509
C4	C7	1.510354
C4	C5	1.491593
C5	C9	1.485611
C5	H26	1.088487
C5	C6	1.520882
C6	C10	1.473096
C6	H27	1.084041
C7	H29	1.092132
C7	H30	1.090307
C7	H28	1.091962
C8	H33	1.092227
C8	H32	1.087029
C8	H31	1.092061
C9	H34	1.087317
C9	C11	1.335657
C11	C12	1.497798
C11	C13	1.500406
C12	H36	1.090104
C12	H37	1.093634
C12	H35	1.093298
C13	H38	1.094011
C13	H39	1.087808
C13	H40	1.091518
C14	H42	1.089409
C14	H41	1.091175
C14	C15	1.486852
C15	C16	1.432267
C15	C17	1.352989
C16	H43	1.079434
C16	C18	1.354072
C17	H44	1.078981
C18	C19	1.488319
C19	C20	1.512852
C19	H46	1.091161
C19	H45	1.093478
C20	C22	1.394400
C20	C21	1.391030
C21	C23	1.389885
C21	H47	1.083910
C22	C24	1.386517
C22	H48	1.083810
C23	C25	1.386990
C23	H49	1.082806
C24	H50	1.082744
C24	C25	1.389945
C25	H51	1.082574

Solvation input


CPCM Dielectric	-0.02344865Eh
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	-1079.75021683	Eh
Nuclear Repulsion	2234.45049022	Eh
Electronic Energy	-3314.20070705	Eh
One Electron Energy	-5908.39813053	Eh
Two Electron Energy	2594.19742348	Eh
Potential Energy	-2154.61024844	Eh
Kinetic Energy	1074.86003161	Eh
Virial Ratio	2.00454960
Dispersion correction	-0.028915154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85693	-12.25108	-0.39415
y	17.99078	-17.51860	0.47218
z	-5.69852	4.52222	-1.17630
μ [Debye]			3.37398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75021683	Eh
Final Single Point Energy	-1079.77913198
CPCM Dielectric	-0.02344865	Eh
Nuclear Repulsion	2234.45049022	Eh
Dispersion correction	-0.028915154	Eh

Report data

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