Resmethrin_RR_CONF40_octanol

Title:	Resmethrin_RR_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445349
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_CONF40_octanol
O	1.877215	-2.282991	0.376315
O	1.469136	-1.635728	-1.724211
O	-2.425400	-2.716430	-0.335642
C	1.370074	1.109184	-0.131139
C	2.517621	1.070634	-1.099657
C	2.336429	-0.069481	-0.137005
C	1.454797	2.027903	1.061749
C	-0.033950	0.958587	-0.663394
C	3.689563	1.970524	-0.963508
C	1.862396	-1.384815	-0.609931
C	3.881855	3.085016	-1.674620
C	5.106038	3.928438	-1.486270
C	2.913354	3.590527	-2.699449
C	1.114203	-3.486124	0.184717
C	-0.334791	-3.161410	0.251630
C	-1.030557	-2.613154	1.377445
C	-1.235838	-3.192793	-0.756427
C	-2.292992	-2.357050	0.963091
C	-3.449477	-1.684400	1.613302
C	-3.410361	-0.193820	1.366327
C	-2.818306	0.656938	2.295563
C	-3.906708	0.346999	0.183299
C	-2.724935	2.020294	2.051108
C	-3.814059	1.709988	-0.064024
C	-3.222217	2.551249	0.868954
H	2.223880	0.843161	-2.120432
H	3.004439	-0.108586	0.717810
H	1.152732	3.040790	0.785373
H	2.459896	2.086925	1.478130
H	0.785803	1.690037	1.855789
H	-0.088986	0.361296	-1.571017
H	-0.441783	1.943485	-0.900167
H	-0.691307	0.502145	0.080029
H	4.439691	1.693180	-0.228035
H	5.774118	3.522511	-0.726420
H	5.671173	4.016126	-2.418303
H	4.840530	4.947289	-1.191441
H	3.386320	3.663827	-3.682515
H	2.026221	2.967826	-2.801140
H	2.579109	4.599889	-2.445033
H	1.418883	-4.136397	1.003354
H	1.377386	-3.978758	-0.752277
H	-0.631481	-2.421194	2.361560
H	-1.175591	-3.518258	-1.783282
H	-3.409670	-1.883986	2.684695
H	-4.386315	-2.108359	1.244884
H	-2.424651	0.249421	3.219652
H	-4.372448	-0.300042	-0.551057
H	-2.263769	2.667957	2.786132
H	-4.207060	2.116068	-0.987522
H	-3.150962	3.614146	0.676762

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	1.437507
O1	C10	1.334024
O2	C10	1.207986
O3	C17	1.348718
O3	C18	1.354029
C4	C6	1.524181
C4	C5	1.502124
C4	C7	1.508047
C4	C8	1.509059
C5	C9	1.483842
C5	C6	1.503127
C5	H26	1.086282
C6	H27	1.085576
C6	C10	1.475964
C7	H30	1.091882
C7	H29	1.089532
C7	H28	1.092505
C8	H32	1.091977
C8	H31	1.087918
C8	H33	1.092307
C9	C11	1.335945
C9	H34	1.086523
C11	C12	1.498486
C11	C13	1.497935
C12	H37	1.093378
C12	H35	1.090174
C12	H36	1.093505
C13	H38	1.093384
C13	H40	1.093279
C13	H39	1.088624
C14	H41	1.088968
C14	H42	1.090831
C14	C15	1.486439
C15	C17	1.352424
C15	C16	1.432527
C16	H43	1.079163
C16	C18	1.353152
C17	H44	1.078883
C18	C19	1.487511
C19	H46	1.092309
C19	H45	1.090551
C19	C20	1.511408
C20	C22	1.392265
C20	C21	1.392048
C21	H47	1.083963
C21	C23	1.388242
C22	C24	1.388341
C22	H48	1.083907
C23	H49	1.082775
C23	C25	1.388053
C24	H50	1.082682
C24	C25	1.388685
C25	H51	1.082481

Solvation input


CPCM Dielectric	-0.02523243Eh
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	-1079.75206701	Eh
Nuclear Repulsion	2197.95549544	Eh
Electronic Energy	-3277.70756245	Eh
One Electron Energy	-5835.46206138	Eh
Two Electron Energy	2557.75449893	Eh
Potential Energy	-2154.62269204	Eh
Kinetic Energy	1074.87062503	Eh
Virial Ratio	2.00454142
Dispersion correction	-0.027579980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.73406	-12.81427	-0.08021
y	24.15859	-23.64445	0.51414
z	-2.58045	3.69510	1.11465
μ [Debye]			3.12673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75206701	Eh
Final Single Point Energy	-1079.77964699
CPCM Dielectric	-0.02523243	Eh
Nuclear Repulsion	2197.95549544	Eh
Dispersion correction	-0.027579980	Eh

Report data

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