Resmethrin_RS_CONF78_octanol

Title:	Resmethrin_RS_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444913
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_RS_CONF78_octanol
O	2.129176	2.022363	0.099932
O	2.243590	0.318619	1.541708
O	-2.171963	1.620600	-1.000233
C	4.910794	-0.459229	0.192309
C	3.882110	-0.935594	-0.774871
C	3.832573	0.507282	-0.245514
C	4.971823	-1.008569	1.596502
C	6.280644	-0.154192	-0.370181
C	2.836324	-1.926024	-0.425191
C	2.679378	0.904200	0.578798
C	1.712905	-2.095371	-1.128103
C	0.722138	-3.161959	-0.781364
C	1.371996	-1.245350	-2.318128
C	0.929199	2.510901	0.717678
C	-0.281471	1.869851	0.137386
C	-0.730900	0.512384	0.263037
C	-1.200686	2.484680	-0.643082
C	-1.877670	0.419516	-0.449611
C	-2.836039	-0.692435	-0.679871
C	-4.131781	-0.478245	0.064663
C	-5.206287	0.165483	-0.541132
C	-4.255184	-0.888944	1.389361
C	-6.381981	0.393074	0.162315
C	-5.429394	-0.665595	2.093840
C	-6.496971	-0.021529	1.481883
H	4.201940	-0.967980	-1.813145
H	4.142459	1.261784	-0.959211
H	5.398416	-0.269772	2.277723
H	4.010551	-1.309907	2.000923
H	5.626090	-1.882836	1.614374
H	6.800890	0.584455	0.243049
H	6.894968	-1.056695	-0.395224
H	6.228017	0.236759	-1.387472
H	3.021402	-2.575879	0.424243
H	0.555726	-3.833738	-1.628188
H	-0.251984	-2.726849	-0.539937
H	1.041900	-3.764894	0.068758
H	0.295335	-1.216959	-2.488993
H	1.822466	-1.646212	-3.230360
H	1.717573	-0.216682	-2.213292
H	0.920564	3.581194	0.513850
H	0.976159	2.379401	1.799516
H	-0.266200	-0.288084	0.815391
H	-1.288745	3.496156	-1.009497
H	-2.360290	-1.616317	-0.347168
H	-3.031458	-0.803891	-1.750013
H	-5.127380	0.487333	-1.573043
H	-3.424903	-1.390364	1.873680
H	-7.210637	0.893289	-0.322977
H	-5.511754	-0.996704	3.121441
H	-7.414156	0.152940	2.029941

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	1.435348
O1	C10	1.335037
O2	C10	1.208310
O3	C18	1.353660
O3	C17	1.348173
C4	C8	1.511930
C4	C6	1.512744
C4	C7	1.509058
C4	C5	1.490152
C5	C9	1.482193
C5	H26	1.086901
C5	C6	1.537714
C6	H27	1.083820
C6	C10	1.472037
C7	H29	1.085544
C7	H30	1.092121
C7	H28	1.091726
C8	H31	1.091928
C8	H33	1.091097
C8	H32	1.092031
C9	C11	1.335977
C9	H34	1.085405
C11	C13	1.501637
C11	C12	1.496482
C12	H35	1.093659
C12	H36	1.093856
C12	H37	1.090177
C13	H39	1.093518
C13	H40	1.090216
C13	H38	1.090504
C14	H41	1.089563
C14	H42	1.090812
C14	C15	1.487752
C15	C16	1.435441
C15	C17	1.353551
C16	H43	1.077864
C16	C18	1.353356
C17	H44	1.079397
C18	C19	1.485909
C19	H45	1.091140
C19	H46	1.093533
C19	C20	1.509687
C20	C22	1.392382
C20	C21	1.391379
C21	H47	1.083815
C21	C23	1.388845
C22	H48	1.084137
C22	C24	1.387424
C23	H49	1.082772
C23	C25	1.387940
C24	H50	1.082765
C24	C25	1.388896
C25	H51	1.082606

Solvation input


CPCM Dielectric	-0.02546706Eh
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	-1079.74975281	Eh
Nuclear Repulsion	2156.86373154	Eh
Electronic Energy	-3236.61348435	Eh
One Electron Energy	-5753.18905939	Eh
Two Electron Energy	2516.57557504	Eh
Potential Energy	-2154.61495323	Eh
Kinetic Energy	1074.86520042	Eh
Virial Ratio	2.00454434
Dispersion correction	-0.026273892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.94034	-16.68907	0.25128
y	-12.75317	12.87809	0.12492
z	-3.49816	2.60981	-0.88835
μ [Debye]			2.36798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74975281	Eh
Final Single Point Energy	-1079.77602671
CPCM Dielectric	-0.02546706	Eh
Nuclear Repulsion	2156.86373154	Eh
Dispersion correction	-0.026273892	Eh

Report data

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