Resmethrin_RR_CONF120_octanol

Title:	Resmethrin_RR_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409466
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_CONF120_octanol
O	1.612618	-1.919939	-0.486726
O	0.645520	-0.611664	-2.020012
O	-2.146900	-2.612240	1.526410
C	1.864061	1.533700	0.006590
C	2.521392	1.583467	-1.332173
C	2.389986	0.252413	-0.627162
C	2.623369	2.008658	1.221715
C	0.377715	1.777398	0.104026
C	3.860383	2.195333	-1.537849
C	1.457872	-0.770146	-1.138276
C	4.720049	1.842720	-2.496755
C	6.042643	2.528632	-2.653533
C	4.446160	0.750056	-3.483615
C	0.685025	-2.986825	-0.752467
C	-0.617872	-2.743319	-0.076052
C	-1.783674	-2.089277	-0.592339
C	-0.907653	-3.037198	1.213889
C	-2.677578	-2.034433	0.421994
C	-4.015486	-1.404219	0.557361
C	-3.935465	-0.133369	1.371659
C	-3.378972	1.016072	0.814794
C	-4.369194	-0.096644	2.691778
C	-3.261093	2.178638	1.561358
C	-4.251910	1.066874	3.443147
C	-3.696534	2.206601	2.880865
H	1.831109	1.701389	-2.164227
H	3.284528	-0.146573	-0.161160
H	2.227121	1.541139	2.125310
H	2.525535	3.089874	1.342128
H	3.686905	1.774509	1.172002
H	-0.160094	1.511384	-0.804138
H	0.191013	2.836809	0.292252
H	-0.058772	1.215743	0.932530
H	4.138836	3.004657	-0.868506
H	6.866640	1.815487	-2.563856
H	6.136398	2.983124	-3.643545
H	6.192948	3.311074	-1.909526
H	5.222314	-0.018681	-3.434558
H	3.484327	0.262256	-3.332890
H	4.465264	1.138812	-4.505445
H	1.170549	-3.873648	-0.348295
H	0.561922	-3.131679	-1.826408
H	-1.931577	-1.707076	-1.589523
H	-0.348783	-3.530614	1.994607
H	-4.722933	-2.100394	1.015002
H	-4.387784	-1.186893	-0.445156
H	-3.032807	1.000242	-0.212611
H	-4.804750	-0.982955	3.138276
H	-2.829017	3.064473	1.112807
H	-4.594435	1.080265	4.470179
H	-3.605023	3.113298	3.465238

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	1.438504
O1	C10	1.330597
O2	C10	1.209335
O3	C17	1.346845
O3	C18	1.354701
C4	C6	1.523133
C4	C7	1.509524
C4	C5	1.492262
C4	C8	1.509340
C5	C9	1.486465
C5	H26	1.087525
C5	C6	1.511957
C6	H27	1.084690
C6	C10	1.475026
C7	H28	1.091820
C7	H30	1.090140
C7	H29	1.092291
C8	H33	1.091969
C8	H32	1.092080
C8	H31	1.088469
C9	H34	1.086536
C9	C11	1.335239
C11	C12	1.498102
C11	C13	1.497606
C12	H36	1.093379
C12	H37	1.090116
C12	H35	1.093430
C13	H40	1.093450
C13	H38	1.093516
C13	H39	1.088940
C14	H42	1.090636
C14	H41	1.088827
C14	C15	1.488077
C15	C16	1.432975
C15	C17	1.354358
C16	H43	1.078114
C16	C18	1.353124
C17	H44	1.079498
C18	C19	1.485090
C19	H45	1.092967
C19	H46	1.091273
C19	C20	1.511471
C20	C22	1.390030
C20	C21	1.393197
C21	H47	1.084270
C21	C23	1.386655
C22	C24	1.389995
C22	H48	1.083797
C23	H49	1.082863
C23	C25	1.389780
C24	C25	1.386932
C24	H50	1.082727
C25	H51	1.082574

Solvation input


CPCM Dielectric	-0.02408101Eh
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	-1079.75271335	Eh
Nuclear Repulsion	2143.99060302	Eh
Electronic Energy	-3223.74331638	Eh
One Electron Energy	-5727.50121327	Eh
Two Electron Energy	2503.75789689	Eh
Potential Energy	-2154.62083661	Eh
Kinetic Energy	1074.86812326	Eh
Virial Ratio	2.00454436
Dispersion correction	-0.025087526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.14093	-19.61747	0.52346
y	16.34498	-16.47334	-0.12836
z	-6.10971	6.56175	0.45204
μ [Debye]			1.78802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75271335	Eh
Final Single Point Energy	-1079.77780088
CPCM Dielectric	-0.02408101	Eh
Nuclear Repulsion	2143.99060302	Eh
Dispersion correction	-0.025087526	Eh

Report data

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