Resmethrin_RR_CONF119_octanol

Title:	Resmethrin_RR_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445432
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_CONF119_octanol
O	1.742617	-2.291195	-0.963185
O	2.306619	-1.726558	1.126291
O	-2.579694	-2.449583	-0.473286
C	4.091298	0.435982	-0.283654
C	2.781515	1.035676	0.119835
C	2.806157	-0.255625	-0.694383
C	4.883837	1.054171	-1.411810
C	4.974661	-0.151205	0.790005
C	2.220316	2.257438	-0.483368
C	2.285483	-1.478600	-0.057732
C	1.397437	3.133963	0.104708
C	0.913190	4.342150	-0.640168
C	0.886545	3.030784	1.509942
C	0.949271	-3.398852	-0.500381
C	-0.431599	-2.937268	-0.197645
C	-0.889907	-2.178736	0.930477
C	-1.507416	-3.064762	-1.009322
C	-2.195419	-1.904661	0.705848
C	-3.190807	-1.084985	1.439383
C	-3.555565	0.175679	0.686947
C	-2.563262	1.051029	0.247607
C	-4.884471	0.485017	0.420759
C	-2.894742	2.207058	-0.442596
C	-5.219859	1.643807	-0.269497
C	-4.226135	2.507615	-0.704663
H	2.534778	0.873924	1.163249
H	2.552354	-0.155820	-1.743772
H	4.263698	1.371699	-2.249387
H	5.609389	0.337375	-1.801462
H	5.438434	1.926164	-1.058641
H	4.422336	-0.501001	1.658841
H	5.681592	0.605985	1.135558
H	5.557352	-0.988951	0.400742
H	2.499978	2.452492	-1.514333
H	-0.179096	4.356185	-0.697317
H	1.205214	5.263261	-0.127997
H	1.302647	4.386427	-1.657350
H	1.186978	2.121516	2.026828
H	1.230574	3.879502	2.107722
H	-0.206016	3.071600	1.524553
H	1.421088	-3.883185	0.354924
H	0.943943	-4.108463	-1.326598
H	-0.320368	-1.867111	1.791044
H	-1.649792	-3.553005	-1.961474
H	-2.759440	-0.830660	2.410306
H	-4.094630	-1.665144	1.643450
H	-1.519758	0.825275	0.439084
H	-5.667186	-0.186969	0.753051
H	-2.111695	2.874336	-0.781267
H	-6.260200	1.867236	-0.469684
H	-4.484660	3.408416	-1.246520

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	1.332238
O1	C14	1.438920
O2	C10	1.209893
O3	C18	1.354609
O3	C17	1.347427
C4	C6	1.516115
C4	C8	1.509259
C4	C7	1.510964
C4	C5	1.495984
C5	H26	1.084323
C5	C9	1.473601
C5	C6	1.526767
C6	C10	1.473802
C6	H27	1.084248
C7	H28	1.089464
C7	H30	1.092098
C7	H29	1.091811
C8	H32	1.092014
C8	H31	1.087334
C8	H33	1.092187
C9	H34	1.085885
C9	C11	1.338379
C11	C13	1.498779
C11	C12	1.499684
C12	H35	1.093870
C12	H36	1.093637
C12	H37	1.090090
C13	H40	1.093421
C13	H39	1.093627
C13	H38	1.088209
C14	H42	1.089133
C14	H41	1.090292
C14	C15	1.487115
C15	C17	1.353683
C15	C16	1.434600
C16	H43	1.077989
C16	C18	1.352752
C17	H44	1.079465
C18	C19	1.483489
C19	H45	1.092451
C19	H46	1.093217
C19	C20	1.512773
C20	C22	1.390157
C20	C21	1.394246
C21	C23	1.386601
C21	H47	1.084679
C22	C24	1.389868
C22	H48	1.083802
C23	H49	1.083107
C23	C25	1.389828
C24	C25	1.386730
C24	H50	1.082730
C25	H51	1.082537

Solvation input


CPCM Dielectric	-0.02477957Eh
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	-1079.75320911	Eh
Nuclear Repulsion	2160.83765995	Eh
Electronic Energy	-3240.59086906	Eh
One Electron Energy	-5760.79775019	Eh
Two Electron Energy	2520.20688113	Eh
Potential Energy	-2154.60793120	Eh
Kinetic Energy	1074.85472210	Eh
Virial Ratio	2.00455735
Dispersion correction	-0.024599721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.60968	-15.69623	-0.08655
y	20.32225	-19.88051	0.44174
z	0.79742	-1.33765	-0.54023
μ [Debye]			1.78736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75320911	Eh
Final Single Point Energy	-1079.77780883
CPCM Dielectric	-0.02477957	Eh
Nuclear Repulsion	2160.83765995	Eh
Dispersion correction	-0.024599721	Eh

Report data

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