Resmethrin_RR_CONF415_octanol

Title:	Resmethrin_RR_CONF415_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445345
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_CONF415_octanol
O	1.166179	-1.420914	-1.356851
O	0.975934	0.801486	-1.527576
O	-2.528519	-2.193594	1.047070
C	3.525959	0.608791	0.334789
C	3.895517	1.070608	-1.044006
C	3.058285	-0.179408	-0.877821
C	4.560963	-0.066031	1.201736
C	2.547026	1.440823	1.127072
C	5.260519	0.951289	-1.595629
C	1.641194	-0.179365	-1.288284
C	5.955091	1.920953	-2.199366
C	7.320938	1.655369	-2.758080
C	5.463614	3.324181	-2.394655
C	-0.211141	-1.612715	-1.718666
C	-1.110893	-1.549050	-0.536057
C	-1.461278	-0.415763	0.271475
C	-1.792456	-2.593227	-0.009244
C	-2.321005	-0.866234	1.214501
C	-3.064284	-0.189862	2.308597
C	-4.549168	-0.139757	2.035966
C	-5.422630	-1.023997	2.659471
C	-5.062307	0.780768	1.124947
C	-6.784243	-0.987245	2.384197
C	-6.420713	0.820600	0.848382
C	-7.286915	-0.065111	1.477588
H	3.331723	1.934080	-1.380375
H	3.568514	-1.125674	-1.023736
H	5.221454	-0.727541	0.642092
H	4.077803	-0.666177	1.975482
H	5.184240	0.677720	1.702973
H	1.869681	2.019300	0.502328
H	3.092594	2.148844	1.754333
H	1.943830	0.815628	1.789276
H	5.726048	-0.026977	-1.514456
H	8.075274	2.277822	-2.269263
H	7.619626	0.613269	-2.643985
H	7.363274	1.901943	-3.822638
H	6.244831	4.041575	-2.132972
H	5.217174	3.508797	-3.443930
H	4.584965	3.568724	-1.801081
H	-0.249752	-2.606233	-2.163918
H	-0.504163	-0.893779	-2.485048
H	-1.124542	0.602135	0.160916
H	-1.848628	-3.637428	-0.276776
H	-2.665115	0.821219	2.405255
H	-2.876965	-0.695310	3.259980
H	-5.037921	-1.745365	3.370921
H	-4.392513	1.474714	0.629581
H	-7.451973	-1.680834	2.879700
H	-6.805137	1.545574	0.141989
H	-8.347562	-0.033696	1.263152

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	1.331084
O1	C14	1.436909
O2	C10	1.209091
O3	C18	1.353876
O3	C17	1.348071
C4	C5	1.500308
C4	C7	1.509376
C4	C6	1.520000
C4	C8	1.509404
C5	H26	1.084708
C5	C9	1.477077
C5	C6	1.513643
C6	C10	1.475340
C6	H27	1.084917
C7	H30	1.092190
C7	H28	1.089516
C7	H29	1.091926
C8	H32	1.091968
C8	H31	1.087997
C8	H33	1.092350
C9	H34	1.086421
C9	C11	1.336853
C11	C12	1.499411
C11	C13	1.499579
C12	H35	1.093349
C12	H37	1.093561
C12	H36	1.090048
C13	H38	1.092443
C13	H39	1.093524
C13	H40	1.088189
C14	H42	1.090904
C14	H41	1.089412
C14	C15	1.487337
C15	C17	1.353649
C15	C16	1.434997
C16	H43	1.077836
C16	C18	1.353275
C17	H44	1.079391
C18	C19	1.485594
C19	H46	1.093479
C19	C20	1.510536
C19	H45	1.091313
C20	C22	1.393066
C20	C21	1.390530
C21	H47	1.083759
C21	C23	1.389646
C22	H48	1.084238
C22	C24	1.386846
C23	H49	1.082798
C23	C25	1.387426
C24	H50	1.082756
C24	C25	1.389493
C25	H51	1.082563

Solvation input


CPCM Dielectric	-0.02507392Eh
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	-1079.75526803	Eh
Nuclear Repulsion	2038.33404754	Eh
Electronic Energy	-3118.08931556	Eh
One Electron Energy	-5515.90375693	Eh
Two Electron Energy	2397.81444137	Eh
Potential Energy	-2154.60861467	Eh
Kinetic Energy	1074.85334665	Eh
Virial Ratio	2.00456055
Dispersion correction	-0.022091922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.93288	-29.31075	0.62214
y	13.07429	-13.43143	-0.35714
z	-2.27716	2.55966	0.28250
μ [Debye]			1.95967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75526803	Eh
Final Single Point Energy	-1079.77735995
CPCM Dielectric	-0.02507392	Eh
Nuclear Repulsion	2038.33404754	Eh
Dispersion correction	-0.022091922	Eh

Report data

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