Resmethrin_RR_CONF878_octanol

Title:	Resmethrin_RR_CONF878_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445240
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_CONF878_octanol
O	1.703581	-2.122762	-0.063272
O	1.336775	-0.299517	1.177421
O	-2.512605	-2.966002	-0.926487
C	3.997534	0.658904	-0.203967
C	2.817606	1.289559	-0.877256
C	2.843865	-0.208826	-0.680942
C	5.283152	0.517388	-0.981077
C	4.218353	0.917612	1.265436
C	2.879622	1.839969	-2.253900
C	1.890091	-0.842936	0.249787
C	2.968250	3.137722	-2.557642
C	2.985989	3.604061	-3.981320
C	3.055475	4.225311	-1.531746
C	0.756465	-2.890263	0.699932
C	-0.634334	-2.678508	0.217644
C	-1.555731	-1.634233	0.560603
C	-1.278955	-3.451882	-0.686945
C	-2.676549	-1.857286	-0.165787
C	-3.968470	-1.130232	-0.306515
C	-4.203331	-0.192439	0.845842
C	-3.766346	1.127409	0.793595
C	-4.838607	-0.643956	1.999593
C	-3.962505	1.980453	1.872156
C	-5.040446	0.206535	3.076896
C	-4.601105	1.522656	3.016275
H	2.151371	1.812586	-0.197000
H	3.062035	-0.799568	-1.564468
H	5.914153	-0.259827	-0.545199
H	5.847451	1.452367	-0.957771
H	5.117677	0.259408	-2.027018
H	3.301664	1.144839	1.805046
H	4.886825	1.772687	1.387251
H	4.692608	0.061821	1.750963
H	2.839834	1.122820	-3.069234
H	2.154226	4.285439	-4.180891
H	3.900214	4.161176	-4.202762
H	2.916569	2.776496	-4.687556
H	3.107644	3.853037	-0.509613
H	3.942635	4.840640	-1.703785
H	2.197325	4.899497	-1.600494
H	0.853693	-2.669984	1.763545
H	1.056982	-3.925494	0.544375
H	-1.397658	-0.830443	1.260986
H	-0.995756	-4.349405	-1.215833
H	-4.785612	-1.853733	-0.371216
H	-3.976010	-0.573666	-1.249394
H	-3.269679	1.492936	-0.097891
H	-5.182384	-1.670599	2.053271
H	-3.618075	3.005393	1.816430
H	-5.542906	-0.158439	3.963790
H	-4.758175	2.188188	3.855469

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	1.330694
O1	C14	1.438251
O2	C10	1.209119
O3	C17	1.347350
O3	C18	1.354545
C4	C8	1.508256
C4	C7	1.508887
C4	C6	1.520333
C4	C5	1.497756
C5	C6	1.511419
C5	H26	1.086358
C5	C9	1.483896
C6	H27	1.084985
C6	C10	1.475817
C7	H29	1.092320
C7	H28	1.091886
C7	H30	1.089921
C8	H33	1.092260
C8	H31	1.087718
C8	H32	1.092175
C9	C11	1.335768
C9	H34	1.086580
C11	C12	1.498214
C11	C13	1.497638
C12	H36	1.093262
C12	H37	1.090162
C12	H35	1.093588
C13	H39	1.093289
C13	H38	1.089066
C13	H40	1.093469
C14	C15	1.487200
C14	H41	1.090527
C14	H42	1.089133
C15	C16	1.434261
C15	C17	1.353486
C16	H43	1.077776
C16	C18	1.354115
C17	H44	1.079570
C18	C19	1.489118
C19	H45	1.093326
C19	C20	1.504175
C19	H46	1.094917
C20	C21	1.391289
C20	C22	1.392331
C21	C23	1.389049
C21	H47	1.083990
C22	C24	1.387320
C22	H48	1.084002
C23	C25	1.387947
C23	H49	1.082700
C24	H50	1.082706
C24	C25	1.388838
C25	H51	1.082520

Solvation input


CPCM Dielectric	-0.02440062Eh
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	-1079.75337070	Eh
Nuclear Repulsion	2079.35846735	Eh
Electronic Energy	-3159.11183805	Eh
One Electron Energy	-5598.23743964	Eh
Two Electron Energy	2439.12560159	Eh
Potential Energy	-2154.61299214	Eh
Kinetic Energy	1074.85962144	Eh
Virial Ratio	2.00455292
Dispersion correction	-0.022419323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.98247	-22.50743	0.47504
y	20.44928	-20.50048	-0.05120
z	-7.44045	6.81292	-0.62753
μ [Debye]			2.00476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7533707	Eh
Final Single Point Energy	-1079.77579003
CPCM Dielectric	-0.02440062	Eh
Nuclear Repulsion	2079.35846735	Eh
Dispersion correction	-0.022419323	Eh

Report data

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