Resmethrin_RR_CONF334_octanol

Title:	Resmethrin_RR_CONF334_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416215
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_CONF334_octanol
O	1.478646	-1.649156	-0.995290
O	2.304332	-1.889624	1.066896
O	-2.031698	-2.607963	1.439250
C	1.786831	1.371167	-0.100599
C	2.610644	0.996658	-1.303086
C	2.685369	0.148108	-0.056314
C	2.207059	2.539269	0.756802
C	0.287727	1.204367	-0.181838
C	3.813129	1.756814	-1.709688
C	2.146594	-1.222157	0.070431
C	4.016586	2.340231	-2.894919
C	5.303610	3.048511	-3.193508
C	3.025710	2.340640	-4.019189
C	0.775132	-2.900296	-0.889758
C	-0.510798	-2.711866	-0.170204
C	-1.698846	-2.100019	-0.686656
C	-0.778883	-2.994310	1.125981
C	-2.587316	-2.059214	0.332737
C	-3.944163	-1.470764	0.467201
C	-3.898259	-0.178149	1.248754
C	-3.415697	0.982407	0.647869
C	-4.288225	-0.130450	2.582257
C	-3.329758	2.167088	1.363510
C	-4.202998	1.055171	3.302383
C	-3.724120	2.206863	2.695405
H	2.031669	0.573812	-2.116602
H	3.573849	0.280098	0.552865
H	1.768045	2.460500	1.753567
H	1.864384	3.479416	0.319231
H	3.287622	2.606468	0.879280
H	-0.173843	2.153699	-0.462091
H	-0.130627	0.909394	0.783036
H	-0.021161	0.467650	-0.920919
H	4.605453	1.828940	-0.969519
H	5.786314	2.627620	-4.079936
H	5.131124	4.106143	-3.410757
H	6.011346	2.986399	-2.366711
H	2.044266	1.963465	-3.738095
H	2.889081	3.353116	-4.406849
H	3.387173	1.738435	-4.857184
H	1.399664	-3.655730	-0.412571
H	0.606125	-3.206872	-1.920792
H	-1.860664	-1.733537	-1.688726
H	-0.202221	-3.458176	1.911096
H	-4.623253	-2.178511	0.949192
H	-4.333205	-1.290335	-0.536231
H	-3.101644	0.958286	-0.389831
H	-4.664612	-1.025493	3.063742
H	-2.954817	3.060933	0.880798
H	-4.511809	1.077118	4.339876
H	-3.658811	3.131069	3.255285

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	1.439243
O1	C10	1.328248
O2	C10	1.209684
O3	C17	1.347942
O3	C18	1.354329
C4	C6	1.518290
C4	C5	1.504958
C4	C7	1.508705
C4	C8	1.510541
C5	C9	1.479572
C5	H26	1.084352
C5	C6	1.509987
C6	H27	1.085319
C6	C10	1.477826
C7	H30	1.089556
C7	H29	1.092141
C7	H28	1.092007
C8	H32	1.092250
C8	H33	1.088303
C8	H31	1.092163
C9	H34	1.086660
C9	C11	1.336616
C11	C13	1.498606
C11	C12	1.499082
C12	H36	1.093405
C12	H35	1.093575
C12	H37	1.090111
C13	H39	1.092728
C13	H38	1.088351
C13	H40	1.093408
C14	H42	1.088845
C14	H41	1.090151
C14	C15	1.485557
C15	C16	1.432668
C15	C17	1.353418
C16	H43	1.079184
C16	C18	1.352851
C17	H44	1.078942
C18	C19	1.485055
C19	H45	1.092879
C19	H46	1.091231
C19	C20	1.511220
C20	C22	1.390172
C20	C21	1.393133
C21	H47	1.084450
C21	C23	1.386722
C22	C24	1.389799
C22	H48	1.083788
C23	H49	1.082844
C23	C25	1.389621
C24	C25	1.387134
C24	H50	1.082699
C25	H51	1.082538

Solvation input


CPCM Dielectric	-0.02685767Eh
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	-1079.75262624	Eh
Nuclear Repulsion	2148.74021313	Eh
Electronic Energy	-3228.49283937	Eh
One Electron Energy	-5736.56342270	Eh
Two Electron Energy	2508.07058332	Eh
Potential Energy	-2154.61930152	Eh
Kinetic Energy	1074.86667528	Eh
Virial Ratio	2.00454563
Dispersion correction	-0.025381084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.47442	-14.10637	-0.63195
y	21.55722	-20.80294	0.75428
z	-12.95157	11.58066	-1.37092
μ [Debye]			4.28933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75262624	Eh
Final Single Point Energy	-1079.77800732
CPCM Dielectric	-0.02685767	Eh
Nuclear Repulsion	2148.74021313	Eh
Dispersion correction	-0.025381084	Eh

Report data

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