Resmethrin_RR_CONF88_octanol

Title:	Resmethrin_RR_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409273
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_CONF88_octanol
O	1.710852	-2.089308	-0.190018
O	0.807384	-0.913472	-1.862581
O	-2.151654	-2.740262	1.626377
C	1.855630	1.416493	0.020269
C	2.632597	1.343865	-1.262455
C	2.443507	0.090968	-0.435127
C	2.483405	2.029138	1.248573
C	0.364346	1.646917	-0.049043
C	3.986531	1.913221	-1.407394
C	1.568320	-0.990960	-0.926802
C	4.477701	2.554093	-2.473796
C	5.884888	3.073360	-2.470974
C	3.723169	2.822664	-3.740252
C	0.828072	-3.198129	-0.438334
C	-0.520678	-2.943911	0.135970
C	-1.656869	-2.338006	-0.492491
C	-0.889967	-3.165599	1.419989
C	-2.614376	-2.235453	0.457780
C	-3.958106	-1.602317	0.469982
C	-3.906949	-0.259921	1.161598
C	-3.470506	0.867306	0.469200
C	-4.235513	-0.135567	2.507400
C	-3.365816	2.094208	1.108183
C	-4.131354	1.091683	3.150136
C	-3.693473	2.209237	2.453507
H	2.011803	1.379531	-2.151129
H	3.296652	-0.247215	0.143495
H	1.968363	1.685477	2.147956
H	2.403854	3.118048	1.219614
H	3.536855	1.776798	1.362941
H	-0.081855	1.317199	-0.985297
H	0.151337	2.713136	0.053570
H	-0.147187	1.132482	0.767422
H	4.649494	1.784215	-0.556637
H	6.472258	2.622790	-3.275921
H	5.907313	4.153168	-2.642123
H	6.397958	2.873123	-1.530079
H	4.257597	2.407660	-4.599981
H	2.714142	2.413250	-3.749490
H	3.644741	3.899409	-3.917976
H	1.307869	-4.041037	0.056548
H	0.778840	-3.418911	-1.505266
H	-1.742805	-2.015997	-1.517649
H	-0.378020	-3.605007	2.262653
H	-4.685589	-2.254334	0.959967
H	-4.283592	-1.481180	-0.564303
H	-3.205573	0.783022	-0.578890
H	-4.578061	-1.003518	3.058774
H	-3.027017	2.961457	0.555353
H	-4.390933	1.173376	4.198140
H	-3.612567	3.165799	2.953859

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	1.330238
O1	C14	1.438904
O2	C10	1.208598
O3	C17	1.347354
O3	C18	1.354460
C4	C5	1.501444
C4	C6	1.519869
C4	C7	1.509359
C4	C8	1.510572
C5	H26	1.084619
C5	C6	1.513267
C5	C9	1.475910
C6	C10	1.475895
C6	H27	1.084909
C7	H29	1.092196
C7	H28	1.091907
C7	H30	1.089272
C8	H33	1.092211
C8	H31	1.088293
C8	H32	1.092120
C9	H34	1.086255
C9	C11	1.337602
C11	C12	1.499940
C11	C13	1.498452
C12	H37	1.090238
C12	H36	1.093517
C12	H35	1.093598
C13	H38	1.094064
C13	H40	1.094128
C13	H39	1.088963
C14	H42	1.090648
C14	H41	1.088856
C14	C15	1.487810
C15	C16	1.432834
C15	C17	1.354336
C16	H43	1.077972
C16	C18	1.352905
C17	H44	1.079468
C18	C19	1.485470
C19	H45	1.092906
C19	H46	1.091037
C19	C20	1.510952
C20	C22	1.390899
C20	C21	1.393032
C21	H47	1.084337
C21	C23	1.387281
C22	C24	1.389281
C22	H48	1.083832
C23	C25	1.389420
C23	H49	1.082833
C24	C25	1.387789
C24	H50	1.082759
C25	H51	1.082547

Solvation input


CPCM Dielectric	-0.02516316Eh
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	-1079.75403494	Eh
Nuclear Repulsion	2136.26723706	Eh
Electronic Energy	-3216.02127200	Eh
One Electron Energy	-5712.07621556	Eh
Two Electron Energy	2496.05494356	Eh
Potential Energy	-2154.61357237	Eh
Kinetic Energy	1074.85953744	Eh
Virial Ratio	2.00455362
Dispersion correction	-0.024342695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.24505	-17.87234	0.37271
y	21.25767	-21.15430	0.10336
z	-7.07948	7.57862	0.49914
μ [Debye]			1.60504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75403494	Eh
Final Single Point Energy	-1079.77837763
CPCM Dielectric	-0.02516316	Eh
Nuclear Repulsion	2136.26723706	Eh
Dispersion correction	-0.024342695	Eh

Report data

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