Resmethrin_RR_CONF17_octanol

Title:	Resmethrin_RR_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405300
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_CONF17_octanol
O	1.992519	-2.254443	-0.703398
O	2.053858	-1.592395	1.430385
O	-2.259149	-1.987614	-0.916783
C	3.953287	0.675563	0.335805
C	2.548027	1.160246	0.420939
C	2.845004	-0.143398	-0.303022
C	4.891610	1.337062	-0.645302
C	4.646550	0.187714	1.583833
C	2.031943	2.324522	-0.343132
C	2.284791	-1.381805	0.261698
C	0.847440	2.350745	-0.960919
C	0.379491	3.562458	-1.706567
C	-0.087839	1.175881	-0.987635
C	1.095048	-3.332829	-0.386970
C	-0.299362	-2.818464	-0.291974
C	-1.019032	-2.388755	0.871064
C	-1.108822	-2.543607	-1.342448
C	-2.201189	-1.894829	0.433356
C	-3.353290	-1.253583	1.119769
C	-3.436867	0.221614	0.805561
C	-2.805570	1.154344	1.623394
C	-4.105040	0.669767	-0.330702
C	-2.843500	2.507649	1.316684
C	-4.141045	2.022149	-0.642844
C	-3.510088	2.945751	0.180004
H	2.085921	1.010789	1.394918
H	2.813305	-0.096808	-1.385482
H	5.360460	2.216285	-0.197969
H	4.385434	1.658877	-1.555917
H	5.689968	0.651831	-0.936874
H	5.194276	1.011464	2.046400
H	5.371180	-0.594340	1.347792
H	3.959685	-0.205618	2.329874
H	2.657986	3.212605	-0.371937
H	0.149886	3.317202	-2.747220
H	-0.544718	3.954905	-1.273351
H	1.120024	4.362541	-1.704111
H	-1.127821	1.506992	-1.011015
H	0.066593	0.578885	-1.891730
H	0.032810	0.514821	-0.130578
H	1.403358	-3.848942	0.522509
H	1.199298	-4.027906	-1.218561
H	-0.693863	-2.443504	1.897905
H	-0.999576	-2.687273	-2.406848
H	-3.230795	-1.403281	2.193141
H	-4.284684	-1.750452	0.833759
H	-2.278866	0.818828	2.509462
H	-4.608180	-0.041866	-0.975011
H	-2.351627	3.220699	1.966179
H	-4.666056	2.354960	-1.529462
H	-3.541220	4.000772	-0.060939

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	1.333541
O1	C14	1.438227
O2	C10	1.209755
O3	C17	1.346689
O3	C18	1.354564
C4	C5	1.488933
C4	C7	1.510166
C4	C8	1.508703
C4	C6	1.518910
C5	C9	1.485155
C5	H26	1.088354
C5	C6	1.520461
C6	C10	1.471869
C6	H27	1.083926
C7	H29	1.090412
C7	H28	1.092227
C7	H30	1.091756
C8	H33	1.087691
C8	H32	1.091976
C8	H31	1.092033
C9	H34	1.086946
C9	C11	1.336187
C11	C12	1.497737
C11	C13	1.501921
C12	H37	1.090196
C12	H35	1.093539
C12	H36	1.093551
C13	H39	1.094368
C13	H40	1.089084
C13	H38	1.091670
C14	H42	1.088827
C14	H41	1.090220
C14	C15	1.489287
C15	C17	1.354351
C15	C16	1.433608
C16	H43	1.078487
C16	C18	1.353900
C17	H44	1.079593
C18	C19	1.486505
C19	C20	1.510602
C19	H45	1.090661
C19	H46	1.093698
C20	C21	1.391895
C20	C22	1.392261
C21	H47	1.084022
C21	C23	1.388144
C22	C24	1.388404
C22	H48	1.083838
C23	C25	1.388638
C23	H49	1.082693
C24	H50	1.082816
C24	C25	1.388606
C25	H51	1.082632

Solvation input


CPCM Dielectric	-0.02332504Eh
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	-1079.75100934	Eh
Nuclear Repulsion	2233.56865668	Eh
Electronic Energy	-3313.31966603	Eh
One Electron Energy	-5906.72009910	Eh
Two Electron Energy	2593.40043307	Eh
Potential Energy	-2154.61166064	Eh
Kinetic Energy	1074.86065130	Eh
Virial Ratio	2.00454976
Dispersion correction	-0.028865872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29145	-12.49770	-0.20625
y	15.94824	-15.74331	0.20493
z	-2.69804	1.89934	-0.79870
μ [Debye]			2.16047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75100934	Eh
Final Single Point Energy	-1079.77987521
CPCM Dielectric	-0.02332504	Eh
Nuclear Repulsion	2233.56865668	Eh
Dispersion correction	-0.028865872	Eh

Report data

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