Resmethrin_RS_CONF135_octanol

Title:	Resmethrin_RS_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409002
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_CONF135_octanol
O	2.283345	1.597851	0.195903
O	2.137770	2.073888	-1.980245
O	-1.830561	2.002993	1.432844
C	3.439037	-1.102886	-0.439129
C	2.003161	-1.290689	-0.817658
C	2.785704	-0.104369	-1.372490
C	3.830815	-0.769315	0.979730
C	4.437817	-2.016454	-1.112872
C	0.868540	-1.112933	0.128677
C	2.379950	1.288213	-1.091146
C	0.525112	-2.000302	1.065116
C	-0.664642	-1.781038	1.947689
C	1.279095	-3.269281	1.317270
C	1.619140	2.820854	0.565804
C	0.152819	2.585072	0.626922
C	-0.771332	2.443360	-0.460405
C	-0.555440	2.304185	1.745668
C	-1.955205	2.079790	0.086057
C	-3.252537	1.655401	-0.499734
C	-3.373608	0.147680	-0.503926
C	-4.227448	-0.508046	0.375778
C	-2.590111	-0.612176	-1.370270
C	-4.303475	-1.896006	0.386476
C	-2.661968	-1.996738	-1.361089
C	-3.520420	-2.644196	-0.480410
H	1.828659	-2.055149	-1.571772
H	3.065470	-0.205523	-2.415048
H	3.044266	-0.290983	1.555464
H	4.097815	-1.691238	1.501133
H	4.709755	-0.122128	1.001751
H	5.431218	-1.563646	-1.140623
H	4.520498	-2.960285	-0.569188
H	4.152071	-2.251119	-2.139377
H	0.245140	-0.232199	0.008184
H	-1.373464	-2.609275	1.868566
H	-1.194429	-0.858318	1.710208
H	-0.364952	-1.733138	2.998663
H	0.621837	-4.135303	1.199554
H	1.650053	-3.304580	2.345057
H	2.128530	-3.404062	0.649590
H	1.886541	3.629228	-0.114520
H	2.009851	3.067566	1.551626
H	-0.573976	2.579163	-1.511798
H	-0.287298	2.286903	2.791124
H	-3.310425	2.039971	-1.519535
H	-4.084524	2.096894	0.054056
H	-4.841130	0.068545	1.058116
H	-1.914277	-0.114960	-2.057170
H	-4.974496	-2.391936	1.076568
H	-2.047357	-2.572002	-2.042072
H	-3.577830	-3.725223	-0.472187

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	1.440046
O1	C10	1.327292
O2	C10	1.210964
O3	C18	1.354721
O3	C17	1.347037
C4	C6	1.514940
C4	C7	1.509278
C4	C8	1.511985
C4	C5	1.496761
C5	C9	1.488124
C5	H26	1.087905
C5	C6	1.525637
C6	H27	1.084172
C6	C10	1.477523
C7	H28	1.085786
C7	H30	1.091729
C7	H29	1.092288
C8	H31	1.092086
C8	H32	1.092358
C8	H33	1.091069
C9	H34	1.085743
C9	C11	1.335022
C11	C13	1.497458
C11	C12	1.497507
C12	H36	1.090176
C12	H37	1.093917
C12	H35	1.093008
C13	H40	1.088808
C13	H39	1.093253
C13	H38	1.093544
C14	H42	1.088746
C14	H41	1.089868
C14	C15	1.486414
C15	C17	1.353559
C15	C16	1.434021
C16	C18	1.353647
C16	H43	1.078341
C17	H44	1.079434
C18	C19	1.485371
C19	H45	1.091439
C19	C20	1.512580
C19	H46	1.092612
C20	C21	1.390287
C20	C22	1.393485
C21	C23	1.390082
C21	H47	1.083812
C22	H48	1.084346
C22	C24	1.386456
C23	H49	1.082794
C23	C25	1.387247
C24	H50	1.082780
C24	C25	1.389869
C25	H51	1.082582

Solvation input


CPCM Dielectric	-0.02519025Eh
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	-1079.74602398	Eh
Nuclear Repulsion	2278.14106457	Eh
Electronic Energy	-3357.88708855	Eh
One Electron Energy	-5995.61294376	Eh
Two Electron Energy	2637.72585521	Eh
Potential Energy	-2154.60531466	Eh
Kinetic Energy	1074.85929068	Eh
Virial Ratio	2.00454639
Dispersion correction	-0.031182824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.38342	-10.43678	-0.05337
y	-19.15867	18.23934	-0.91933
z	5.68055	-4.68427	0.99628
μ [Debye]			3.44843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74602398	Eh
Final Single Point Energy	-1079.7772068
CPCM Dielectric	-0.02519025	Eh
Nuclear Repulsion	2278.14106457	Eh
Dispersion correction	-0.031182824	Eh

Report data

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