Resmethrin_RR_CONF159_octanol

Title:	Resmethrin_RR_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445411
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_CONF159_octanol
O	1.393520	-1.507245	0.017922
O	1.204477	-0.427073	-1.929042
O	-2.811081	-0.042052	-0.090168
C	3.330743	1.461936	-0.580023
C	3.998969	0.564604	-1.574797
C	3.103222	-0.042267	-0.522507
C	4.155064	2.035511	0.545866
C	2.245458	2.394386	-1.056821
C	5.458775	0.287111	-1.544156
C	1.815843	-0.650419	-0.910416
C	6.380140	1.016203	-2.178984
C	7.834724	0.662313	-2.121063
C	6.052990	2.236325	-2.983707
C	0.149611	-2.187617	-0.208680
C	-1.019579	-1.330810	0.118748
C	-1.485778	-0.960753	1.422749
C	-1.865198	-0.735680	-0.753833
C	-2.575756	-0.180651	1.236098
C	-3.527393	0.478534	2.168653
C	-4.912612	-0.116688	2.076450
C	-5.830037	0.359148	1.143546
C	-5.282013	-1.178285	2.897701
C	-7.089375	-0.214746	1.032861
C	-6.542096	-1.751127	2.792497
C	-7.449738	-1.272046	1.857427
H	3.554640	0.600440	-2.566318
H	3.601741	-0.540558	0.302442
H	3.516294	2.321572	1.384025
H	4.684142	2.931837	0.213983
H	4.899640	1.334423	0.922691
H	1.487703	2.550019	-0.285763
H	1.742961	2.044751	-1.955820
H	2.680338	3.369520	-1.286827
H	5.786594	-0.574428	-0.968853
H	8.020212	-0.222068	-1.511245
H	8.232999	0.471014	-3.121193
H	8.423460	1.486098	-1.708532
H	6.554834	3.114889	-2.569071
H	6.413258	2.134739	-4.010932
H	4.986596	2.453580	-3.023970
H	0.190118	-3.051784	0.453392
H	0.094271	-2.556321	-1.233914
H	-1.064274	-1.252363	2.372410
H	-1.916826	-0.721986	-1.831448
H	-3.568922	1.552196	1.963759
H	-3.135244	0.365786	3.180186
H	-5.561634	1.188925	0.500102
H	-4.578431	-1.559798	3.628805
H	-7.791348	0.166942	0.302084
H	-6.815533	-2.572545	3.442761
H	-8.432595	-1.718204	1.774000

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	1.332036
O1	C14	1.435815
O2	C10	1.208822
O3	C17	1.347689
O3	C18	1.354093
C4	C8	1.508192
C4	C7	1.508681
C4	C6	1.522400
C4	C5	1.497099
C5	H26	1.087118
C5	C9	1.486262
C5	C6	1.509294
C6	H27	1.085060
C6	C10	1.475692
C7	H28	1.091956
C7	H29	1.092461
C7	H30	1.089915
C8	H33	1.092204
C8	H31	1.092220
C8	H32	1.087634
C9	C11	1.335476
C9	H34	1.086595
C11	C12	1.498135
C11	C13	1.497766
C12	H35	1.090144
C12	H36	1.093379
C12	H37	1.093350
C13	H39	1.093300
C13	H40	1.089044
C13	H38	1.093456
C14	H42	1.090922
C14	H41	1.089387
C14	C15	1.486046
C15	C17	1.353015
C15	C16	1.433423
C16	H43	1.079147
C16	C18	1.353311
C17	H44	1.078938
C18	C19	1.486538
C19	H46	1.090730
C19	H45	1.093826
C19	C20	1.510504
C20	C21	1.392264
C20	C22	1.392084
C21	H47	1.083785
C21	C23	1.388358
C22	H48	1.084017
C22	C24	1.388173
C23	H49	1.082814
C23	C25	1.388400
C24	C25	1.388412
C24	H50	1.082746
C25	H51	1.082601

Solvation input


CPCM Dielectric	-0.02512349Eh
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	-1079.75417805	Eh
Nuclear Repulsion	2031.14615457	Eh
Electronic Energy	-3110.90033262	Eh
One Electron Energy	-5501.68797257	Eh
Two Electron Energy	2390.78763995	Eh
Potential Energy	-2154.61711054	Eh
Kinetic Energy	1074.86293250	Eh
Virial Ratio	2.00455058
Dispersion correction	-0.022532489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.58854	-29.91770	0.67085
y	13.01921	-12.91611	0.10310
z	-5.07095	6.04538	0.97443
μ [Debye]			3.01841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75417805	Eh
Final Single Point Energy	-1079.77671054
CPCM Dielectric	-0.02512349	Eh
Nuclear Repulsion	2031.14615457	Eh
Dispersion correction	-0.022532489	Eh

Report data

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