Resmethrin_RS_CONF59_octanol

Title:	Resmethrin_RS_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408965
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_CONF59_octanol
O	1.768456	1.924313	-1.353085
O	2.359105	1.511623	0.759291
O	-1.679979	3.023077	1.326582
C	3.674395	-1.087783	-0.308417
C	2.226061	-1.476838	-0.317864
C	2.672591	-0.155779	-0.949807
C	4.363313	-0.754598	0.991896
C	4.577178	-1.808738	-1.281808
C	1.395935	-1.536575	0.902637
C	2.273167	1.149091	-0.389785
C	0.756604	-2.623780	1.350553
C	-0.068001	-2.565016	2.601525
C	0.798407	-3.973379	0.700198
C	1.170312	3.167684	-0.969108
C	-0.090670	2.935427	-0.215930
C	-1.118223	1.995864	-0.550896
C	-0.486283	3.521784	0.935029
C	-2.053252	2.086697	0.424591
C	-3.336719	1.375187	0.674034
C	-3.422152	0.090313	-0.106463
C	-2.532797	-0.949782	0.159814
C	-4.375920	-0.085387	-1.102050
C	-2.596893	-2.136855	-0.552113
C	-4.445260	-1.276183	-1.816733
C	-3.555987	-2.304475	-1.544639
H	1.966516	-2.210997	-1.073100
H	2.662975	-0.169183	-2.033631
H	4.812833	-1.662700	1.399236
H	5.170108	-0.036376	0.833049
H	3.704150	-0.350791	1.754572
H	5.446672	-1.198939	-1.537204
H	4.942643	-2.741840	-0.847788
H	4.061699	-2.056195	-2.211106
H	1.297902	-0.630434	1.489846
H	-0.050252	-1.578134	3.064121
H	0.287714	-3.288746	3.340382
H	-1.110983	-2.823917	2.398011
H	-0.210705	-4.363981	0.545786
H	1.306221	-4.691482	1.350290
H	1.310669	-3.987237	-0.259901
H	0.979381	3.674137	-1.915376
H	1.867787	3.783868	-0.397728
H	-1.141382	1.330386	-1.399462
H	-0.038655	4.271165	1.569554
H	-4.182600	2.021419	0.420677
H	-3.425238	1.165507	1.744545
H	-1.776527	-0.825962	0.926433
H	-5.072425	0.714472	-1.324861
H	-1.895596	-2.932982	-0.334412
H	-5.196366	-1.397083	-2.587060
H	-3.608115	-3.232454	-2.099617

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	1.335533
O1	C14	1.432196
O2	C10	1.207970
O3	C18	1.352674
O3	C17	1.351641
C4	C7	1.508786
C4	C6	1.511166
C4	C8	1.510723
C4	C5	1.499708
C5	H26	1.084774
C5	C9	1.477261
C5	C6	1.530992
C6	C10	1.475076
C6	H27	1.083950
C7	H30	1.085924
C7	H29	1.091784
C7	H28	1.092082
C8	H31	1.092292
C8	H32	1.092070
C8	H33	1.091123
C9	C11	1.338427
C9	H34	1.084212
C11	C13	1.498708
C11	C12	1.499452
C12	H36	1.093722
C12	H35	1.090067
C12	H37	1.093736
C13	H40	1.088299
C13	H39	1.093694
C13	H38	1.093032
C14	H42	1.092076
C14	H41	1.090125
C14	C15	1.487043
C15	C16	1.432078
C15	C17	1.350937
C16	C18	1.354291
C16	H43	1.078639
C17	H44	1.079150
C18	C19	1.488542
C19	H46	1.094438
C19	H45	1.094221
C19	C20	1.505781
C20	C22	1.389870
C20	C21	1.394150
C21	H47	1.083965
C21	C23	1.385673
C22	H48	1.083761
C22	C24	1.390530
C23	C25	1.390347
C23	H49	1.083065
C24	C25	1.386444
C24	H50	1.082673
C25	H51	1.082526

Solvation input


CPCM Dielectric	-0.02518811Eh
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	-1079.74904877	Eh
Nuclear Repulsion	2212.01106079	Eh
Electronic Energy	-3291.76010956	Eh
One Electron Energy	-5863.50359964	Eh
Two Electron Energy	2571.74349008	Eh
Potential Energy	-2154.60589281	Eh
Kinetic Energy	1074.85684404	Eh
Virial Ratio	2.00455149
Dispersion correction	-0.026724782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30738	-11.51245	-0.20507
y	-21.89729	21.20662	-0.69067
z	2.78471	-3.70288	-0.91818
μ [Debye]			2.96654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74904877	Eh
Final Single Point Energy	-1079.77577356
CPCM Dielectric	-0.02518811	Eh
Nuclear Repulsion	2212.01106079	Eh
Dispersion correction	-0.026724782	Eh

Report data

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