Resmethrin_RR_CONF165_octanol

Title:	Resmethrin_RR_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462919
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_RR_CONF165_octanol
O	1.390873	-1.719015	-1.135434
O	2.385412	-2.152774	0.816664
O	-1.796125	-2.979704	1.533948
C	1.571263	1.196825	0.001298
C	2.426499	0.987996	-1.214929
C	2.549809	0.032029	-0.055533
C	1.925234	2.303851	0.963249
C	0.083295	0.969821	-0.113412
C	3.568556	1.880124	-1.536439
C	2.108898	-1.377595	-0.070104
C	3.544830	2.859713	-2.444593
C	4.757214	3.697885	-2.715832
C	2.335977	3.206852	-3.258644
C	0.726762	-2.996710	-1.113835
C	-0.478888	-2.923090	-0.247988
C	-1.712896	-2.266165	-0.557151
C	-0.594338	-3.334683	1.036794
C	-2.471534	-2.321699	0.562055
C	-3.778121	-1.704208	0.919433
C	-3.592632	-0.243186	1.260296
C	-3.906809	0.743311	0.330819
C	-3.040175	0.137834	2.481307
C	-3.673125	2.083592	0.611204
C	-2.803050	1.475838	2.762898
C	-3.119079	2.454023	1.828300
H	1.884703	0.603528	-2.073421
H	3.423000	0.165150	0.575219
H	1.496341	2.108478	1.948337
H	1.523901	3.257323	0.612529
H	3.000840	2.425661	1.089490
H	-0.336023	0.602913	0.826091
H	-0.184131	0.268376	-0.900267
H	-0.411116	1.915783	-0.344836
H	4.489368	1.713932	-0.984114
H	4.558824	4.753793	-2.513100
H	5.611851	3.394304	-2.110909
H	5.051749	3.636784	-3.767109
H	2.522994	3.047441	-4.324224
H	1.451446	2.633433	-2.985545
H	2.089645	4.265972	-3.146434
H	1.409978	-3.784549	-0.795636
H	0.458114	-3.183028	-2.152294
H	-1.985231	-1.793769	-1.488625
H	0.065733	-3.874606	1.697666
H	-4.227060	-2.240819	1.758134
H	-4.463124	-1.802696	0.076069
H	-4.337804	0.462164	-0.623231
H	-2.790476	-0.616413	3.218796
H	-3.925357	2.838142	-0.123181
H	-2.371359	1.755908	3.715630
H	-2.933296	3.497729	2.047566

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	1.440144
O1	C10	1.329306
O2	C10	1.209843
O3	C17	1.348134
O3	C18	1.354151
C4	C6	1.522344
C4	C5	1.501415
C4	C7	1.508692
C4	C8	1.509549
C5	C9	1.484438
C5	H26	1.085526
C5	C6	1.507739
C6	H27	1.085372
C6	C10	1.477043
C7	H28	1.092025
C7	H30	1.089818
C7	H29	1.092328
C8	H33	1.092174
C8	H32	1.087512
C8	H31	1.092298
C9	H34	1.086544
C9	C11	1.336002
C11	C12	1.498659
C11	C13	1.498169
C12	H35	1.093344
C12	H37	1.093466
C12	H36	1.090182
C13	H38	1.093548
C13	H40	1.093163
C13	H39	1.088939
C14	H42	1.088707
C14	H41	1.090287
C14	C15	1.486171
C15	C17	1.354032
C15	C16	1.431750
C16	H43	1.079337
C16	C18	1.353232
C17	H44	1.078871
C18	C19	1.488685
C19	H46	1.090959
C19	C20	1.511681
C19	H45	1.092207
C20	C22	1.393288
C20	C21	1.391334
C21	C23	1.389092
C21	H47	1.083980
C22	C24	1.387723
C22	H48	1.084033
C23	C25	1.387627
C23	H49	1.082723
C24	H50	1.082818
C24	C25	1.389314
C25	H51	1.082550

Solvation input


CPCM Dielectric	-0.02558048Eh
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	-1079.75003925	Eh
Nuclear Repulsion	2186.86752607	Eh
Electronic Energy	-3266.61756532	Eh
One Electron Energy	-5812.91851658	Eh
Two Electron Energy	2546.30095127	Eh
Potential Energy	-2154.60904470	Eh
Kinetic Energy	1074.85900545	Eh
Virial Ratio	2.00455040
Dispersion correction	-0.027108668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.42284	-11.26780	-0.84496
y	24.40647	-23.40199	1.00448
z	-10.20882	9.06658	-1.14223
μ [Debye]			4.42275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75003925	Eh
Final Single Point Energy	-1079.77714791
CPCM Dielectric	-0.02558048	Eh
Nuclear Repulsion	2186.86752607	Eh
Dispersion correction	-0.027108668	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License