Resmethrin_RS_CONF16_octanol

Title:	Resmethrin_RS_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408993
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_CONF16_octanol
O	1.998134	1.580112	-1.225914
O	2.604891	1.372075	0.913437
O	-1.645864	0.345499	0.922990
C	5.041696	-0.244525	-0.106745
C	3.915743	-1.219566	-0.083686
C	3.746048	0.133497	-0.792981
C	5.505493	0.441173	1.154711
C	6.180138	-0.545110	-1.055366
C	3.151947	-1.544502	1.145904
C	2.760850	1.081116	-0.248577
C	1.910866	-2.038149	1.147601
C	1.197112	-2.365700	2.422287
C	1.132856	-2.295932	-0.107498
C	0.854325	2.357549	-0.839747
C	-0.250965	1.474577	-0.379341
C	-1.089411	0.647281	-1.195332
C	-0.636341	1.238366	0.896663
C	-1.916604	-0.016151	-0.354319
C	-3.013181	-0.996378	-0.573223
C	-4.386395	-0.372401	-0.485509
C	-4.936349	-0.022339	0.746016
C	-5.120422	-0.122359	-1.640820
C	-6.190535	0.567152	0.817715
C	-6.377741	0.463713	-1.571632
C	-6.916013	0.812587	-0.341180
H	3.997126	-2.036939	-0.795248
H	3.760881	0.088752	-1.875844
H	6.270634	-0.170111	1.638071
H	5.960823	1.405221	0.919572
H	4.719572	0.618421	1.882581
H	5.834211	-1.032081	-1.968419
H	6.701528	0.369978	-1.344085
H	6.909147	-1.207554	-0.583955
H	3.647452	-1.385731	2.098877
H	1.827302	-2.218280	3.299414
H	0.845870	-3.401271	2.427195
H	0.308136	-1.738374	2.535498
H	1.159903	-3.358507	-0.369202
H	1.507185	-1.737371	-0.965172
H	0.079689	-2.039814	0.026306
H	0.570896	2.896780	-1.742639
H	1.120168	3.094034	-0.080683
H	-1.072903	0.563703	-2.271150
H	-0.298423	1.619164	1.847848
H	-2.925819	-1.811374	0.151172
H	-2.873595	-1.439255	-1.560067
H	-4.386200	-0.217566	1.659094
H	-4.706963	-0.392667	-2.605662
H	-6.605100	0.831391	1.782452
H	-6.936581	0.645545	-2.481078
H	-7.896268	1.268392	-0.284469

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	1.435908
O1	C10	1.336383
O2	C10	1.207997
O3	C17	1.347977
O3	C18	1.354847
C4	C8	1.512046
C4	C6	1.514108
C4	C7	1.508828
C4	C5	1.489633
C5	C9	1.483529
C5	H26	1.086758
C5	C6	1.537100
C6	H27	1.083889
C6	C10	1.471385
C7	H29	1.091789
C7	H28	1.092129
C7	H30	1.085764
C8	H32	1.092059
C8	H31	1.091088
C8	H33	1.092023
C9	C11	1.335654
C9	H34	1.085767
C11	C12	1.497184
C11	C13	1.499008
C12	H35	1.090057
C12	H37	1.093907
C12	H36	1.093527
C13	H39	1.089824
C13	H38	1.094663
C13	H40	1.092090
C14	H42	1.090532
C14	H41	1.089181
C14	C15	1.487709
C15	C16	1.432917
C15	C17	1.353697
C16	H43	1.079186
C16	C18	1.353401
C17	H44	1.078864
C18	C19	1.487026
C19	H46	1.090635
C19	C20	1.510880
C19	H45	1.093892
C20	C22	1.391424
C20	C21	1.393430
C21	H47	1.083738
C21	C23	1.387668
C22	H48	1.083944
C22	C24	1.388927
C23	C25	1.389098
C23	H49	1.082776
C24	C25	1.387610
C24	H50	1.082801
C25	H51	1.082531

Solvation input


CPCM Dielectric	-0.02545493Eh
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	-1079.75018635	Eh
Nuclear Repulsion	2155.08996915	Eh
Electronic Energy	-3234.84015549	Eh
One Electron Energy	-5749.78011697	Eh
Two Electron Energy	2514.93996148	Eh
Potential Energy	-2154.61327894	Eh
Kinetic Energy	1074.86309259	Eh
Virial Ratio	2.00454671
Dispersion correction	-0.026295338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.50331	-16.63666	-0.13335
y	-10.86898	10.31256	-0.55642
z	1.71696	-2.83678	-1.11982
μ [Debye]			3.19640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75018635	Eh
Final Single Point Energy	-1079.77648169
CPCM Dielectric	-0.02545493	Eh
Nuclear Repulsion	2155.08996915	Eh
Dispersion correction	-0.026295338	Eh

Report data

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