Resmethrin_RR_CONF551_octanol

Title:	Resmethrin_RR_CONF551_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445313
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_CONF551_octanol
O	1.449640	-1.499253	0.256065
O	1.405402	-0.965023	-1.914226
O	-2.834345	-1.695244	-0.618338
C	2.214515	1.862311	-0.817541
C	3.411135	1.170695	-1.373064
C	2.540107	0.449508	-0.354039
C	2.398044	2.935680	0.228609
C	1.034910	2.123138	-1.722174
C	4.800735	1.557436	-1.027982
C	1.747776	-0.717064	-0.780348
C	5.885776	0.824458	-1.293850
C	7.258784	1.313578	-0.947572
C	5.834116	-0.522926	-1.945902
C	0.645591	-2.664159	0.007193
C	-0.806286	-2.335665	0.013657
C	-1.685621	-2.371764	1.143933
C	-1.568094	-1.915971	-1.025517
C	-2.902962	-1.977242	0.703982
C	-4.206804	-1.779124	1.386305
C	-4.538205	-0.319194	1.591272
C	-5.587262	0.282666	0.906172
C	-3.785249	0.450113	2.476151
C	-5.884641	1.626045	1.103843
C	-4.079654	1.789841	2.676297
C	-5.131961	2.383388	1.988936
H	3.277664	0.796035	-2.384137
H	2.935064	0.382759	0.653364
H	1.476790	3.070019	0.798854
H	2.637191	3.893774	-0.238170
H	3.189958	2.703881	0.940520
H	0.096575	2.095863	-1.164291
H	0.957526	1.415740	-2.544688
H	1.126133	3.119568	-2.159703
H	4.940347	2.518779	-0.542330
H	7.754507	0.631800	-0.251202
H	7.895498	1.362684	-1.835208
H	7.241354	2.304390	-0.493181
H	6.375530	-1.260008	-1.347126
H	4.820684	-0.894853	-2.090063
H	6.325104	-0.502284	-2.922916
H	0.882284	-3.343508	0.824544
H	0.947592	-3.145018	-0.923370
H	-1.435877	-2.663347	2.152549
H	-1.359113	-1.744951	-2.069772
H	-4.155494	-2.286171	2.351944
H	-5.005786	-2.264853	0.820299
H	-6.181640	-0.302817	0.214371
H	-2.962541	-0.004954	3.016433
H	-6.706625	2.079223	0.564132
H	-3.488999	2.372351	3.372127
H	-5.363946	3.429062	2.146126

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	1.332237
O1	C14	1.437163
O2	C10	1.210117
O3	C17	1.348298
O3	C18	1.353795
C4	C5	1.489576
C4	C8	1.509258
C4	C7	1.510044
C4	C6	1.522122
C5	C9	1.483118
C5	H26	1.086487
C5	C6	1.522239
C6	H27	1.084116
C6	C10	1.473234
C7	H29	1.092254
C7	H28	1.091758
C7	H30	1.089805
C8	H32	1.087626
C8	H33	1.092074
C8	H31	1.091994
C9	H34	1.086062
C9	C11	1.336135
C11	C13	1.497760
C11	C12	1.498098
C12	H36	1.093487
C12	H37	1.090176
C12	H35	1.093386
C13	H40	1.093641
C13	H38	1.093138
C13	H39	1.089108
C14	C15	1.488589
C14	H42	1.090127
C14	H41	1.088853
C15	C17	1.355130
C15	C16	1.432500
C16	H43	1.079212
C16	C18	1.353190
C17	H44	1.078605
C18	C19	1.484863
C19	H46	1.093009
C19	H45	1.091874
C19	C20	1.511037
C20	C21	1.390006
C20	C22	1.393480
C21	C23	1.390027
C21	H47	1.083819
C22	H48	1.084361
C22	C24	1.386219
C23	C25	1.386898
C23	H49	1.082735
C24	C25	1.390005
C24	H50	1.082761
C25	H51	1.082571

Solvation input


CPCM Dielectric	-0.02407365Eh
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	-1079.75364696	Eh
Nuclear Repulsion	2075.94247028	Eh
Electronic Energy	-3155.69611724	Eh
One Electron Energy	-5591.27554466	Eh
Two Electron Energy	2435.57942742	Eh
Potential Energy	-2154.61227535	Eh
Kinetic Energy	1074.85862839	Eh
Virial Ratio	2.00455410
Dispersion correction	-0.022350781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.75279	-24.41462	0.33817
y	13.04139	-13.08070	-0.03931
z	-2.64430	3.73803	1.09373
μ [Debye]			2.91162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75364696	Eh
Final Single Point Energy	-1079.77599774
CPCM Dielectric	-0.02407365	Eh
Nuclear Repulsion	2075.94247028	Eh
Dispersion correction	-0.022350781	Eh

Report data

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