Resmethrin_RS_CONF123_octanol

Title:	Resmethrin_RS_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444969
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_CONF123_octanol
O	2.070154	1.286325	-0.330626
O	1.173419	0.556588	-2.240950
O	-1.588176	1.956176	2.025826
C	4.149985	-0.922941	-0.605937
C	3.029805	-1.474568	0.205388
C	2.736711	-0.823936	-1.152639
C	4.917232	0.296542	-0.157340
C	5.024599	-1.918254	-1.333882
C	2.589547	-0.889289	1.493809
C	1.926982	0.398238	-1.304745
C	1.393213	-1.122598	2.038574
C	1.010386	-0.552491	3.368247
C	0.353683	-1.954173	1.339288
C	1.198639	2.428597	-0.293146
C	-0.066146	2.101374	0.417412
C	-1.170790	1.314361	-0.051471
C	-0.380896	2.453800	1.685076
C	-2.059267	1.253476	0.968114
C	-3.378299	0.583634	1.133175
C	-3.776673	-0.143493	-0.121620
C	-4.557401	0.484611	-1.087111
C	-3.333440	-1.441988	-0.357736
C	-4.891121	-0.170596	-2.264924
C	-3.662375	-2.099100	-1.535161
C	-4.442769	-1.464476	-2.492765
H	2.914561	-2.555172	0.152354
H	2.515444	-1.524262	-1.949746
H	4.344375	0.990070	0.451157
H	5.781111	-0.016069	0.433159
H	5.296462	0.848126	-1.019968
H	4.463254	-2.796779	-1.655353
H	5.476593	-1.469736	-2.221077
H	5.834678	-2.262524	-0.687362
H	3.297385	-0.266696	2.032370
H	1.798249	0.070029	3.793142
H	0.783834	-1.345859	4.086309
H	0.104743	0.054255	3.289071
H	-0.561967	-2.029091	1.926334
H	0.703061	-2.972752	1.152025
H	0.086933	-1.531555	0.367415
H	1.015399	2.805692	-1.299587
H	1.755282	3.188918	0.252798
H	-1.279911	0.858109	-1.021601
H	0.134365	3.039503	2.431014
H	-4.139572	1.323988	1.396399
H	-3.328171	-0.116845	1.972928
H	-4.906802	1.496502	-0.917010
H	-2.722624	-1.943108	0.384682
H	-5.502715	0.330719	-3.004343
H	-3.310467	-3.108989	-1.703995
H	-4.705177	-1.977909	-3.408973

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	1.325935
O1	C14	1.437264
O2	C10	1.212193
O3	C18	1.354426
O3	C17	1.349543
C4	C5	1.489075
C4	C8	1.511788
C4	C6	1.518561
C4	C7	1.508988
C5	C9	1.482028
C5	H26	1.088025
C5	C6	1.534100
C6	H27	1.083880
C6	C10	1.473943
C7	H28	1.086009
C7	H29	1.092109
C7	H30	1.091873
C8	H32	1.092054
C8	H33	1.092125
C8	H31	1.090989
C9	C11	1.335072
C9	H34	1.085682
C11	C12	1.496532
C11	C13	1.503709
C12	H35	1.090319
C12	H36	1.093788
C12	H37	1.092977
C13	H39	1.092994
C13	H38	1.090253
C13	H40	1.092840
C14	H41	1.090276
C14	H42	1.089034
C14	C15	1.487161
C15	C16	1.435089
C15	C17	1.352865
C16	C18	1.353755
C16	H43	1.077602
C17	H44	1.079336
C18	C19	1.488549
C19	H45	1.094051
C19	C20	1.503970
C19	H46	1.094700
C20	C22	1.392227
C20	C21	1.391483
C21	H47	1.083946
C21	C23	1.388492
C22	C24	1.387921
C22	H48	1.084160
C23	C25	1.388185
C23	H49	1.082638
C24	H50	1.082691
C24	C25	1.388801
C25	H51	1.082547

Solvation input


CPCM Dielectric	-0.02589933Eh
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	-1079.74670909	Eh
Nuclear Repulsion	2229.50339306	Eh
Electronic Energy	-3309.25010214	Eh
One Electron Energy	-5898.36138277	Eh
Two Electron Energy	2589.11128063	Eh
Potential Energy	-2154.60182153	Eh
Kinetic Energy	1074.85511244	Eh
Virial Ratio	2.00455094
Dispersion correction	-0.028644475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.76580	-14.33735	0.42845
y	-10.59824	10.43189	-0.16635
z	5.24511	-4.19039	1.05472
μ [Debye]			2.92437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74670909	Eh
Final Single Point Energy	-1079.77535356
CPCM Dielectric	-0.02589933	Eh
Nuclear Repulsion	2229.50339306	Eh
Dispersion correction	-0.028644475	Eh

Report data

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