Resmethrin_RR_CONF1022_octanol

Title:	Resmethrin_RR_CONF1022_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409491
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_CONF1022_octanol
O	1.049942	-1.078632	0.068914
O	3.165955	-1.672816	0.463607
O	-3.004284	-2.528980	-0.108488
C	3.652831	0.536741	-1.739830
C	4.036306	1.069487	-0.390227
C	2.679168	0.430095	-0.576507
C	3.269733	1.503029	-2.834347
C	4.366524	-0.687110	-2.259234
C	4.103681	2.522025	-0.114669
C	2.363729	-0.871986	0.041767
C	5.187683	3.212305	0.252794
C	5.110623	4.690899	0.489461
C	6.548537	2.617012	0.447017
C	0.583250	-2.345529	0.565459
C	-0.900553	-2.311412	0.559086
C	-1.770836	-1.819052	1.584764
C	-1.713490	-2.727974	-0.439280
C	-3.035366	-1.979442	1.129343
C	-4.368472	-1.657067	1.698310
C	-5.047136	-0.527281	0.961169
C	-4.637132	0.788233	1.165350
C	-6.069718	-0.776967	0.052669
C	-5.241490	1.832348	0.481909
C	-6.676124	0.266774	-0.635469
C	-6.264350	1.574183	-0.422579
H	4.754252	0.451405	0.139455
H	1.837153	1.111763	-0.635414
H	2.656778	1.005195	-3.588665
H	4.162004	1.886073	-3.334993
H	2.704800	2.359405	-2.466879
H	3.714096	-1.280273	-2.904100
H	4.739150	-1.337143	-1.470559
H	5.226140	-0.380690	-2.858771
H	3.174699	3.072479	-0.235250
H	5.446695	4.948139	1.497543
H	5.763761	5.233266	-0.199885
H	4.098669	5.076475	0.364513
H	7.275605	3.107971	-0.206305
H	6.900233	2.777563	1.470236
H	6.594654	1.548432	0.242710
H	0.961761	-2.514782	1.575086
H	0.956357	-3.147806	-0.074648
H	-1.483678	-1.406426	2.539589
H	-1.518599	-3.173328	-1.403075
H	-4.227188	-1.390163	2.747138
H	-5.006215	-2.544960	1.683882
H	-3.839180	0.997738	1.868744
H	-6.400217	-1.795212	-0.116004
H	-4.915439	2.849861	0.656606
H	-7.472743	0.056552	-1.337831
H	-6.737224	2.388591	-0.956293

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	1.438536
O1	C10	1.330216
O2	C10	1.209481
O3	C17	1.347283
O3	C18	1.354690
C4	C7	1.509452
C4	C8	1.508956
C4	C5	1.500766
C4	C6	1.520761
C5	H26	1.085373
C5	C6	1.511736
C5	C9	1.479979
C6	H27	1.084956
C6	C10	1.475527
C7	H28	1.092039
C7	H29	1.092482
C7	H30	1.089753
C8	H32	1.087842
C8	H31	1.092409
C8	H33	1.091915
C9	C11	1.336629
C9	H34	1.086530
C11	C12	1.499396
C11	C13	1.498005
C12	H35	1.093319
C12	H37	1.090106
C12	H36	1.093595
C13	H40	1.088913
C13	H39	1.093821
C13	H38	1.093846
C14	H41	1.091450
C14	C15	1.484209
C14	H42	1.092060
C15	C17	1.353191
C15	C16	1.432420
C16	H43	1.079079
C16	C18	1.353577
C17	H44	1.079455
C18	C19	1.484864
C19	H46	1.093288
C19	H45	1.091439
C19	C20	1.510092
C20	C21	1.392972
C20	C22	1.390464
C21	C23	1.386548
C21	H47	1.084151
C22	C24	1.389481
C22	H48	1.083745
C23	H49	1.082664
C23	C25	1.389601
C24	C25	1.387155
C24	H50	1.082639
C25	H51	1.082461

Solvation input


CPCM Dielectric	-0.02684175Eh
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	-1079.75525077	Eh
Nuclear Repulsion	2009.49160769	Eh
Electronic Energy	-3089.24685845	Eh
One Electron Energy	-5457.99145164	Eh
Two Electron Energy	2368.74459319	Eh
Potential Energy	-2154.60919673	Eh
Kinetic Energy	1074.85394596	Eh
Virial Ratio	2.00455997
Dispersion correction	-0.021028297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.34686	-27.79300	-0.44614
y	18.61280	-17.96516	0.64764
z	-6.55878	6.36179	-0.19698
μ [Debye]			2.06070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75525077	Eh
Final Single Point Energy	-1079.77627906
CPCM Dielectric	-0.02684175	Eh
Nuclear Repulsion	2009.49160769	Eh
Dispersion correction	-0.021028297	Eh

Report data

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