Resmethrin_RS_CONF39_octanol

Title:	Resmethrin_RS_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463388
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_CONF39_octanol
O	1.615008	1.374809	-1.434840
O	2.743060	1.447144	0.491475
O	-1.422859	1.900707	1.730370
C	4.339159	-0.995231	-0.550837
C	3.077233	-1.575785	-0.013331
C	3.020572	-0.406215	-1.007099
C	5.286174	-0.229390	0.339946
C	5.059246	-1.797607	-1.610222
C	2.653866	-1.413643	1.399463
C	2.485389	0.885648	-0.546844
C	1.392079	-1.506808	1.826601
C	1.040868	-1.343862	3.273222
C	0.227470	-1.743448	0.916899
C	0.864205	2.538664	-1.057883
C	-0.233136	2.181324	-0.119742
C	-1.441278	1.480437	-0.441663
C	-0.279725	2.398490	1.214841
C	-2.125915	1.338684	0.717784
C	-3.432362	0.715244	1.066189
C	-3.979037	-0.078978	-0.088318
C	-4.899443	0.480444	-0.968521
C	-3.538596	-1.380548	-0.316600
C	-5.372441	-0.244767	-2.054930
C	-4.008599	-2.107758	-1.400087
C	-4.928092	-1.541174	-2.273720
H	2.765891	-2.509191	-0.474592
H	2.711517	-0.674884	-2.010672
H	6.009076	-0.921067	0.777932
H	5.848991	0.503930	-0.240856
H	4.803763	0.299614	1.156115
H	5.664905	-1.151274	-2.248555
H	5.726389	-2.529508	-1.149889
H	4.365389	-2.342107	-2.252420
H	3.432262	-1.223505	2.132341
H	0.353995	-0.503291	3.409963
H	1.918592	-1.165850	3.894645
H	0.527688	-2.228980	3.659039
H	-0.488891	-0.921896	0.995056
H	-0.311663	-2.650212	1.204578
H	0.504999	-1.838555	-0.131323
H	0.462807	2.920090	-1.995841
H	1.516207	3.305855	-0.638296
H	-1.746486	1.131673	-1.415950
H	0.396082	2.879849	1.904705
H	-4.147304	1.489455	1.361544
H	-3.303630	0.068469	1.939211
H	-5.251386	1.492303	-0.803645
H	-2.821142	-1.829880	0.360611
H	-6.090584	0.204372	-2.729264
H	-3.658154	-3.119392	-1.561441
H	-5.297454	-2.108299	-3.118619

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	1.336181
O1	C14	1.435395
O2	C10	1.208213
O3	C18	1.354802
O3	C17	1.349190
C4	C6	1.514525
C4	C7	1.508922
C4	C5	1.489434
C4	C8	1.511499
C5	C9	1.483751
C5	H26	1.086712
C5	C6	1.535799
C6	C10	1.472130
C6	H27	1.083908
C7	H29	1.091720
C7	H28	1.092170
C7	H30	1.085678
C8	H31	1.091805
C8	H33	1.091025
C8	H32	1.092092
C9	C11	1.335377
C9	H34	1.085893
C11	C12	1.497536
C11	C13	1.496620
C12	H37	1.093454
C12	H36	1.090071
C12	H35	1.094099
C13	H39	1.093455
C13	H38	1.092808
C13	H40	1.088502
C14	H41	1.089207
C14	H42	1.090753
C14	C15	1.487265
C15	C16	1.433347
C15	C17	1.352939
C16	C18	1.353935
C16	H43	1.078899
C17	H44	1.079043
C18	C19	1.488915
C19	H46	1.094101
C19	H45	1.094431
C19	C20	1.504170
C20	C22	1.392905
C20	C21	1.390992
C21	H47	1.083931
C21	C23	1.389224
C22	C24	1.386968
C22	H48	1.084091
C23	C25	1.387799
C23	H49	1.082673
C24	H50	1.082705
C24	C25	1.389143
C25	H51	1.082549

Solvation input


CPCM Dielectric	-0.02476706Eh
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	-1079.75041218	Eh
Nuclear Repulsion	2197.93838840	Eh
Electronic Energy	-3277.68880058	Eh
One Electron Energy	-5835.35126569	Eh
Two Electron Energy	2557.66246511	Eh
Potential Energy	-2154.61786734	Eh
Kinetic Energy	1074.86745515	Eh
Virial Ratio	2.00454285
Dispersion correction	-0.027261162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.83077	-13.45079	-0.62002
y	-13.23202	12.64953	-0.58249
z	2.32423	-3.11533	-0.79110
μ [Debye]			2.95283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75041218	Eh
Final Single Point Energy	-1079.77767334
CPCM Dielectric	-0.02476706	Eh
Nuclear Repulsion	2197.9383884	Eh
Dispersion correction	-0.027261162	Eh

Report data

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