Resmethrin_RR_CONF659_octanol

Title:	Resmethrin_RR_CONF659_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445287
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_CONF659_octanol
O	1.360205	-1.533608	-0.447144
O	2.229918	-0.313271	1.213565
O	-1.928297	1.064935	-0.160463
C	4.816223	-0.320876	-0.554783
C	4.032139	0.911543	-0.881217
C	3.345952	-0.449724	-0.904280
C	5.780684	-0.884856	-1.571340
C	5.291616	-0.511226	0.865483
C	4.165715	1.649054	-2.151021
C	2.292250	-0.737163	0.084578
C	4.121598	2.975666	-2.315655
C	4.230441	3.578914	-3.684525
C	3.956673	3.974558	-1.211017
C	0.219182	-1.869500	0.336727
C	-0.821517	-0.805663	0.280368
C	-2.137120	-0.895333	0.840034
C	-0.755154	0.406126	-0.315051
C	-2.763212	0.267966	0.540215
C	-4.121943	0.801903	0.833555
C	-5.074501	-0.282796	1.258823
C	-5.552619	-1.200410	0.324818
C	-5.489922	-0.396696	2.580670
C	-6.430108	-2.204612	0.703709
C	-6.371394	-1.400879	2.964002
C	-6.842851	-2.308040	2.026867
H	3.779157	1.508919	-0.012186
H	3.149446	-0.854035	-1.891052
H	5.402402	-0.841138	-2.591946
H	5.997092	-1.931731	-1.349474
H	6.726549	-0.339814	-1.544046
H	4.682073	0.011873	1.598300
H	6.311631	-0.133078	0.960583
H	5.309861	-1.569270	1.135550
H	4.284795	1.039731	-3.042325
H	3.353617	4.191439	-3.912611
H	5.096302	4.242731	-3.757035
H	4.321253	2.822291	-4.464084
H	3.025316	4.535231	-1.334951
H	3.948254	3.537401	-0.213811
H	4.763678	4.712003	-1.238930
H	0.501076	-2.091671	1.368810
H	-0.164243	-2.794165	-0.096778
H	-2.552544	-1.727224	1.387163
H	0.011131	0.921836	-0.872809
H	-4.507904	1.304955	-0.058287
H	-4.060321	1.569056	1.611738
H	-5.236821	-1.125831	-0.709616
H	-5.126101	0.308426	3.319001
H	-6.795131	-2.906975	-0.035181
H	-6.689141	-1.472091	3.996615
H	-7.530323	-3.090274	2.322793

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	1.424504
O1	C10	1.336324
O2	C10	1.207552
O3	C18	1.350256
O3	C17	1.354323
C4	C5	1.496731
C4	C8	1.509764
C4	C7	1.510512
C4	C6	1.516722
C5	C9	1.474506
C5	H26	1.084469
C5	C6	1.524609
C6	H27	1.084344
C6	C10	1.473346
C7	H30	1.092006
C7	H29	1.091789
C7	H28	1.089332
C8	H32	1.092003
C8	H33	1.092120
C8	H31	1.087288
C9	H34	1.086222
C9	C11	1.337516
C11	C12	1.499853
C11	C13	1.498403
C12	H35	1.093632
C12	H36	1.093447
C12	H37	1.090155
C13	H39	1.088851
C13	H40	1.093554
C13	H38	1.094139
C14	H41	1.092712
C14	H42	1.090847
C14	C15	1.489288
C15	C17	1.351799
C15	C16	1.432508
C16	C18	1.354676
C16	H43	1.078874
C17	H44	1.079001
C18	C19	1.489056
C19	C20	1.504922
C19	H46	1.094482
C19	H45	1.094262
C20	C22	1.390262
C20	C21	1.393907
C21	H47	1.084133
C21	C23	1.386350
C22	H48	1.083834
C22	C24	1.390079
C23	H49	1.082827
C23	C25	1.389893
C24	H50	1.082739
C24	C25	1.386880
C25	H51	1.082626

Solvation input


CPCM Dielectric	-0.02587529Eh
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	-1079.75349279	Eh
Nuclear Repulsion	2032.75062226	Eh
Electronic Energy	-3112.50411505	Eh
One Electron Energy	-5504.52418534	Eh
Two Electron Energy	2392.02007029	Eh
Potential Energy	-2154.59417204	Eh
Kinetic Energy	1074.84067926	Eh
Virial Ratio	2.00457074
Dispersion correction	-0.021791693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.89938	-25.91475	-0.01537
y	9.13895	-9.45305	-0.31410
z	-8.89120	8.14990	-0.74131
μ [Debye]			2.04679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75349279	Eh
Final Single Point Energy	-1079.77528448
CPCM Dielectric	-0.02587529	Eh
Nuclear Repulsion	2032.75062226	Eh
Dispersion correction	-0.021791693	Eh

Report data

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