Resmethrin_RR_CONF73_octanol

Title:	Resmethrin_RR_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409304
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_CONF73_octanol
O	1.731501	-2.067057	0.166835
O	1.252795	-1.300458	-1.879066
O	-2.572423	-2.492223	-0.392931
C	1.134246	1.359831	-0.156914
C	2.268572	1.382162	-1.130667
C	2.106848	0.188038	-0.213558
C	1.199025	2.197346	1.097193
C	-0.272757	1.212419	-0.685245
C	3.434266	2.286379	-0.992139
C	1.661700	-1.107402	-0.758185
C	4.501568	2.294117	-1.796123
C	5.611809	3.281232	-1.600708
C	4.691958	1.345427	-2.939794
C	0.989045	-3.273414	-0.081035
C	-0.461041	-2.983929	0.070825
C	-1.118678	-2.564459	1.272401
C	-1.397229	-2.913722	-0.903336
C	-2.395215	-2.272748	0.931530
C	-3.525758	-1.672070	1.688646
C	-3.487650	-0.164074	1.592648
C	-2.821183	0.581764	2.560880
C	-4.057797	0.499229	0.509523
C	-2.728424	1.962629	2.453436
C	-3.965305	1.880400	0.398850
C	-3.300300	2.616431	1.370168
H	1.970534	1.176452	-2.154505
H	2.779977	0.118786	0.634133
H	0.888550	3.224620	0.893676
H	2.195176	2.229887	1.538016
H	0.521735	1.795509	1.853844
H	-0.914722	0.713428	0.044774
H	-0.326884	0.653136	-1.617143
H	-0.697727	2.199975	-0.876095
H	3.405687	3.008158	-0.181205
H	5.758647	3.890002	-2.497213
H	5.421744	3.955529	-0.765524
H	6.562269	2.773527	-1.415247
H	3.924833	0.574608	-2.997194
H	4.703174	1.879997	-3.893857
H	5.658876	0.841633	-2.860186
H	1.341349	-3.973642	0.675032
H	1.221879	-3.690294	-1.061851
H	-0.685382	-2.475082	2.256770
H	-1.373491	-3.127429	-1.960634
H	-3.446383	-1.979201	2.732325
H	-4.477385	-2.055981	1.314127
H	-2.370358	0.077874	3.408289
H	-4.579488	-0.066142	-0.253947
H	-2.210811	2.527962	3.218256
H	-4.414504	2.382720	-0.448623
H	-3.229884	3.693282	1.284521

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	1.334718
O1	C14	1.438046
O2	C10	1.208656
O3	C17	1.348798
O3	C18	1.354167
C4	C7	1.509441
C4	C5	1.495122
C4	C6	1.523897
C4	C8	1.510140
C5	C9	1.481770
C5	H26	1.085996
C5	C6	1.514324
C6	C10	1.474090
C6	H27	1.084656
C7	H30	1.092115
C7	H29	1.089817
C7	H28	1.092294
C8	H33	1.091920
C8	H32	1.088192
C8	H31	1.092721
C9	H34	1.086000
C9	C11	1.336257
C11	C12	1.498405
C11	C13	1.498080
C12	H35	1.093565
C12	H37	1.093405
C12	H36	1.090107
C13	H38	1.089008
C13	H40	1.093195
C13	H39	1.093676
C14	H41	1.089071
C14	H42	1.090872
C14	C15	1.486477
C15	C16	1.432559
C15	C17	1.352910
C16	H43	1.079220
C16	C18	1.353084
C17	H44	1.078941
C18	C19	1.487335
C19	C20	1.511529
C19	H46	1.092358
C19	H45	1.090823
C20	C22	1.392192
C20	C21	1.392094
C21	H47	1.084090
C21	C23	1.388141
C22	C24	1.388682
C22	H48	1.083832
C23	H49	1.082809
C23	C25	1.388513
C24	H50	1.082735
C24	C25	1.388320
C25	H51	1.082544

Solvation input


CPCM Dielectric	-0.02464387Eh
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	-1079.75154917	Eh
Nuclear Repulsion	2195.02769103	Eh
Electronic Energy	-3274.77924021	Eh
One Electron Energy	-5829.63284464	Eh
Two Electron Energy	2554.85360443	Eh
Potential Energy	-2154.61289760	Eh
Kinetic Energy	1074.86134843	Eh
Virial Ratio	2.00454961
Dispersion correction	-0.027277506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.46074	-16.32861	0.13213
y	18.97161	-18.76661	0.20500
z	-2.63898	3.74878	1.10980
μ [Debye]			2.88820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75154917	Eh
Final Single Point Energy	-1079.77882668
CPCM Dielectric	-0.02464387	Eh
Nuclear Repulsion	2195.02769103	Eh
Dispersion correction	-0.027277506	Eh

Report data

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