Resmethrin_RS_CONF80_octanol

Title:	Resmethrin_RS_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408946
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_CONF80_octanol
O	2.120941	2.059302	-0.293252
O	2.188180	0.658983	1.447073
O	-1.835828	0.773599	-1.553977
C	4.933992	-0.289459	0.334051
C	3.927616	-1.027199	-0.478679
C	3.813634	0.496697	-0.312658
C	5.010074	-0.481651	1.828825
C	6.290305	-0.062147	-0.293853
C	2.935815	-1.956343	0.113169
C	2.651561	1.049452	0.401741
C	1.771564	-2.260487	-0.466406
C	0.814840	-3.231089	0.152369
C	1.337996	-1.623957	-1.757559
C	0.853523	2.586249	0.129300
C	-0.267284	1.698335	-0.285087
C	-0.859249	0.603055	0.424627
C	-0.903882	1.742984	-1.480154
C	-1.805422	0.080436	-0.390692
C	-2.804425	-1.007155	-0.217299
C	-4.160998	-0.459402	0.160127
C	-5.053834	-0.024339	-0.815476
C	-4.520435	-0.339219	1.499638
C	-6.279636	0.521547	-0.458838
C	-5.745893	0.204110	1.858979
C	-6.629232	0.638495	0.879790
H	4.243336	-1.293174	-1.485093
H	4.095900	1.069584	-1.188482
H	4.056889	-0.706134	2.298106
H	5.689068	-1.306763	2.053920
H	5.412673	0.411453	2.310656
H	6.954154	-0.905271	-0.091490
H	6.224933	0.053869	-1.376707
H	6.762962	0.836329	0.108484
H	3.190511	-2.428751	1.056993
H	0.593211	-4.055690	-0.530456
H	-0.142021	-2.747914	0.371538
H	1.197791	-3.655473	1.080706
H	2.096959	-1.720142	-2.537339
H	1.150937	-0.553649	-1.636659
H	0.419870	-2.071207	-2.138973
H	0.779300	3.549669	-0.372548
H	0.847032	2.768647	1.204459
H	-0.618293	0.259355	1.417830
H	-0.797225	2.386734	-2.340125
H	-2.444033	-1.677585	0.564103
H	-2.876105	-1.597715	-1.134356
H	-4.792773	-0.115593	-1.863440
H	-3.834936	-0.674839	2.269385
H	-6.963769	0.855285	-1.228822
H	-6.011172	0.287415	2.905442
H	-7.585311	1.063231	1.158152

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	1.436166
O1	C10	1.335803
O2	C10	1.208266
O3	C17	1.346730
O3	C18	1.354486
C4	C7	1.508998
C4	C6	1.513762
C4	C8	1.511793
C4	C5	1.489155
C5	H26	1.087792
C5	C9	1.482316
C5	C6	1.537145
C6	H27	1.083947
C6	C10	1.471842
C7	H30	1.091733
C7	H28	1.085900
C7	H29	1.092021
C8	H32	1.091011
C8	H33	1.092034
C8	H31	1.092018
C9	H34	1.085745
C9	C11	1.335624
C11	C12	1.496754
C11	C13	1.503405
C12	H37	1.090212
C12	H36	1.094110
C12	H35	1.093314
C13	H38	1.092398
C13	H39	1.093237
C13	H40	1.090167
C14	H42	1.090540
C14	C15	1.488730
C14	H41	1.088824
C15	C16	1.433093
C15	C17	1.354783
C16	H43	1.078259
C16	C18	1.353927
C17	H44	1.079509
C18	C19	1.486918
C19	H45	1.090847
C19	C20	1.510885
C19	H46	1.093111
C20	C22	1.392095
C20	C21	1.392206
C21	H47	1.083840
C21	C23	1.388443
C22	C24	1.387833
C22	H48	1.084002
C23	H49	1.082725
C23	C25	1.388459
C24	H50	1.082773
C24	C25	1.388448
C25	H51	1.082577

Solvation input


CPCM Dielectric	-0.02565185Eh
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	-1079.74882383	Eh
Nuclear Repulsion	2168.01739981	Eh
Electronic Energy	-3247.76622363	Eh
One Electron Energy	-5775.60586234	Eh
Two Electron Energy	2527.83963871	Eh
Potential Energy	-2154.60501350	Eh
Kinetic Energy	1074.85618967	Eh
Virial Ratio	2.00455190
Dispersion correction	-0.026941925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.52039	-16.36640	0.15399
y	-11.61539	11.63302	0.01763
z	0.49754	-1.30903	-0.81148
μ [Debye]			2.09992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74882383	Eh
Final Single Point Energy	-1079.77576575
CPCM Dielectric	-0.02565185	Eh
Nuclear Repulsion	2168.01739981	Eh
Dispersion correction	-0.026941925	Eh

Report data

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