Resmethrin_RS_CONF20_octanol

Title:	Resmethrin_RS_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404847
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_CONF20_octanol
O	2.034987	1.748451	-1.048155
O	2.569775	1.309004	1.073987
O	-1.651403	0.233217	0.840501
C	5.037367	-0.200465	0.002953
C	3.914000	-1.151072	-0.233392
C	3.806755	0.303341	-0.717874
C	5.390641	0.257514	1.396596
C	6.254804	-0.354804	-0.880079
C	3.043384	-1.669171	0.851310
C	2.776739	1.158990	-0.106599
C	1.814957	-2.153961	0.649916
C	0.989771	-2.705511	1.771138
C	1.170367	-2.195483	-0.702408
C	0.863762	2.459652	-0.617522
C	-0.240943	1.518749	-0.289424
C	-1.063749	0.796641	-1.215097
C	-0.645731	1.125374	0.940697
C	-1.900512	0.032684	-0.475514
C	-2.997026	-0.907597	-0.824807
C	-4.352481	-0.352087	-0.457736
C	-4.894730	-0.569204	0.805959
C	-5.062596	0.426977	-1.367044
C	-6.121283	-0.018610	1.153677
C	-6.290273	0.975606	-1.023596
C	-6.822460	0.756844	0.240406
H	4.059859	-1.839536	-1.061546
H	3.910333	0.435511	-1.788820
H	6.132766	-0.421729	1.821800
H	5.838244	1.252942	1.370710
H	4.548929	0.294323	2.081235
H	6.802561	0.586515	-0.959970
H	6.936881	-1.101582	-0.468189
H	5.990349	-0.670944	-1.890212
H	3.445670	-1.674150	1.859792
H	0.072636	-2.123694	1.897858
H	1.525245	-2.704246	2.720426
H	0.675515	-3.731835	1.561884
H	1.292981	-3.180946	-1.160664
H	1.581001	-1.461801	-1.394580
H	0.096236	-2.020695	-0.629714
H	0.598001	3.089792	-1.465103
H	1.093555	3.113760	0.224428
H	-1.031025	0.847558	-2.292434
H	-0.327567	1.388082	1.937514
H	-2.837633	-1.867875	-0.326029
H	-2.945973	-1.096814	-1.897796
H	-4.357858	-1.177823	1.524320
H	-4.651171	0.604980	-2.354157
H	-6.530511	-0.197296	2.140119
H	-6.831618	1.575447	-1.744306
H	-7.779540	1.185195	0.510075

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	1.436322
O1	C10	1.335735
O2	C10	1.207941
O3	C17	1.348095
O3	C18	1.354313
C4	C7	1.508903
C4	C8	1.511859
C4	C6	1.512553
C4	C5	1.490458
C5	C9	1.484243
C5	H26	1.086783
C5	C6	1.536731
C6	H27	1.084031
C6	C10	1.471980
C7	H28	1.092208
C7	H30	1.085617
C7	H29	1.091740
C8	H31	1.092017
C8	H33	1.090986
C8	H32	1.092044
C9	C11	1.335894
C9	H34	1.085769
C11	C12	1.497424
C11	C13	1.498666
C12	H36	1.089900
C12	H35	1.093483
C12	H37	1.093565
C13	H39	1.089042
C13	H38	1.093696
C13	H40	1.090684
C14	H42	1.090661
C14	C15	1.487723
C14	H41	1.089082
C15	C17	1.353438
C15	C16	1.433639
C16	H43	1.079036
C16	C18	1.353065
C17	H44	1.078836
C18	C19	1.486095
C19	H45	1.093764
C19	C20	1.510162
C19	H46	1.090741
C20	C21	1.392156
C20	C22	1.392137
C21	H47	1.083832
C21	C23	1.388702
C22	C24	1.387855
C22	H48	1.084135
C23	H49	1.082804
C23	C25	1.388179
C24	C25	1.388806
C24	H50	1.082722
C25	H51	1.082686

Solvation input


CPCM Dielectric	-0.02566122Eh
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	-1079.75017387	Eh
Nuclear Repulsion	2162.74716988	Eh
Electronic Energy	-3242.49734375	Eh
One Electron Energy	-5765.13065381	Eh
Two Electron Energy	2522.63331006	Eh
Potential Energy	-2154.62267931	Eh
Kinetic Energy	1074.87250544	Eh
Virial Ratio	2.00453790
Dispersion correction	-0.026582032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.23186	-16.33321	-0.10136
y	-11.04450	10.63683	-0.40767
z	0.15212	-1.37569	-1.22357
μ [Debye]			3.28825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75017387	Eh
Final Single Point Energy	-1079.7767559
CPCM Dielectric	-0.02566122	Eh
Nuclear Repulsion	2162.74716988	Eh
Dispersion correction	-0.026582032	Eh

Report data

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