Resmethrin_RS_CONF12_octanol

Title:	Resmethrin_RS_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404865
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_CONF12_octanol
O	1.983896	1.622556	-1.139512
O	2.582614	1.315651	0.990017
O	-1.672867	0.201103	0.883784
C	5.068008	-0.176221	-0.065281
C	3.969474	-1.173308	-0.214387
C	3.802332	0.246792	-0.777174
C	5.446403	0.374158	1.288373
C	6.263920	-0.340165	-0.975651
C	3.147353	-1.648952	0.926590
C	2.764742	1.107584	-0.185745
C	1.914152	-2.148068	0.806612
C	1.144112	-2.640083	1.993354
C	1.197527	-2.257148	-0.504352
C	0.819172	2.351016	-0.721510
C	-0.278762	1.426607	-0.329968
C	-1.129369	0.676165	-1.206106
C	-0.655735	1.085003	0.924450
C	-1.955191	-0.049702	-0.416809
C	-3.076704	-0.982246	-0.704949
C	-4.421603	-0.350919	-0.432138
C	-5.129136	0.266225	-1.459502
C	-4.958172	-0.340212	0.852610
C	-6.347847	0.882457	-1.210827
C	-6.174881	0.278657	1.105022
C	-6.873257	0.892614	0.073965
H	4.113846	-1.905602	-1.004402
H	3.872361	0.322173	-1.856307
H	5.840433	1.387951	1.193852
H	4.629071	0.405367	2.002342
H	6.237251	-0.243068	1.719967
H	6.989904	-1.027865	-0.537012
H	5.984454	-0.735568	-1.953376
H	6.767433	0.615410	-1.136537
H	3.593372	-1.605534	1.915664
H	0.809766	-3.671081	1.848613
H	0.240657	-2.041340	2.140923
H	1.728755	-2.600858	2.912546
H	1.180425	-3.294642	-0.849062
H	1.645846	-1.654686	-1.292393
H	0.154650	-1.951334	-0.402771
H	0.536199	2.939856	-1.593059
H	1.062948	3.044627	0.083990
H	-1.123273	0.685337	-2.285224
H	-0.310814	1.384925	1.901701
H	-2.962915	-1.894808	-0.113238
H	-3.008258	-1.275103	-1.753352
H	-4.723925	0.262907	-2.464850
H	-4.424893	-0.822800	1.663293
H	-6.888199	1.353257	-2.022375
H	-6.579322	0.279783	2.109311
H	-7.823385	1.373025	0.270009

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	1.435953
O1	C10	1.335885
O2	C10	1.207841
O3	C18	1.354309
O3	C17	1.348143
C4	C8	1.511905
C4	C6	1.512504
C4	C7	1.509463
C4	C5	1.491037
C5	C9	1.484570
C5	H26	1.086840
C5	C6	1.536668
C6	H27	1.084027
C6	C10	1.472190
C7	H28	1.091774
C7	H30	1.092100
C7	H29	1.085706
C8	H33	1.092032
C8	H32	1.091050
C8	H31	1.091965
C9	C11	1.335776
C9	H34	1.085857
C11	C12	1.497797
C11	C13	1.498024
C12	H37	1.090073
C12	H36	1.093847
C12	H35	1.093478
C13	H39	1.088558
C13	H38	1.093394
C13	H40	1.091528
C14	H42	1.090575
C14	H41	1.089222
C14	C15	1.487715
C15	C16	1.433288
C15	C17	1.353649
C16	H43	1.079174
C16	C18	1.353460
C17	H44	1.078862
C18	C19	1.486760
C19	H45	1.093544
C19	H46	1.090687
C19	C20	1.510547
C20	C21	1.391742
C20	C22	1.392336
C21	C23	1.388106
C21	H47	1.083943
C22	H48	1.083736
C22	C24	1.388197
C23	C25	1.388110
C23	H49	1.082702
C24	C25	1.388435
C24	H50	1.082668
C25	H51	1.082576

Solvation input


CPCM Dielectric	-0.02552196Eh
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	-1079.75053243	Eh
Nuclear Repulsion	2156.40165917	Eh
Electronic Energy	-3236.15219160	Eh
One Electron Energy	-5752.42064338	Eh
Two Electron Energy	2516.26845178	Eh
Potential Energy	-2154.61922069	Eh
Kinetic Energy	1074.86868826	Eh
Virial Ratio	2.00454181
Dispersion correction	-0.026361897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.61932	-16.75338	-0.13406
y	-10.62832	10.18876	-0.43956
z	0.66348	-1.84837	-1.18490
μ [Debye]			3.23035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75053243	Eh
Final Single Point Energy	-1079.77689433
CPCM Dielectric	-0.02552196	Eh
Nuclear Repulsion	2156.40165917	Eh
Dispersion correction	-0.026361897	Eh

Report data

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