Resmethrin_RR_CONF713_octanol

Title:	Resmethrin_RR_CONF713_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409308
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_CONF713_octanol
O	1.143298	-0.996318	-1.456698
O	1.002913	1.224485	-1.225926
O	-2.427429	-2.132448	0.950047
C	3.653014	0.703360	0.425092
C	3.951787	1.349869	-0.883555
C	3.086103	0.104804	-0.855434
C	4.721984	-0.122201	1.098308
C	2.745483	1.410328	1.401901
C	5.299619	1.314815	-1.508265
C	1.653599	0.204981	-1.189771
C	5.530400	1.387001	-2.821807
C	6.922886	1.390759	-3.374251
C	4.439779	1.470437	-3.844632
C	-0.250268	-1.092967	-1.792078
C	-1.102831	-1.222950	-0.580813
C	-1.435115	-0.231665	0.401324
C	-1.735200	-2.352414	-0.184412
C	-2.236902	-0.840190	1.306138
C	-2.938596	-0.356974	2.523931
C	-4.430733	-0.259766	2.310903
C	-4.993140	0.906973	1.799864
C	-5.261285	-1.343808	2.579516
C	-6.358269	0.991615	1.565171
C	-6.627301	-1.263289	2.342244
C	-7.179678	-0.095468	1.834475
H	3.386181	2.259602	-1.070018
H	3.556319	-0.820521	-1.169063
H	4.272504	-0.847010	1.779996
H	5.387949	0.512759	1.686697
H	5.334602	-0.677818	0.388076
H	2.181309	0.695033	2.004007
H	2.034609	2.077027	0.918579
H	3.342449	2.016066	2.086809
H	6.151574	1.259598	-0.836107
H	7.678111	1.324943	-2.590923
H	7.075495	0.554244	-4.061557
H	7.114082	2.300618	-3.949590
H	4.500484	0.631412	-4.543256
H	3.440107	1.471504	-3.412858
H	4.543683	2.377173	-4.446732
H	-0.330659	-1.991915	-2.401815
H	-0.551309	-0.244900	-2.408256
H	-1.123419	0.799901	0.425581
H	-1.781015	-3.346708	-0.602140
H	-2.529910	0.621871	2.778135
H	-2.723222	-1.019413	3.366978
H	-4.356384	1.757898	1.585876
H	-4.840098	-2.257782	2.981898
H	-6.780925	1.908014	1.172703
H	-7.261349	-2.114692	2.555610
H	-8.244855	-0.031321	1.651883

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	1.332207
O1	C14	1.436610
O2	C10	1.209995
O3	C18	1.353895
O3	C17	1.347057
C4	C7	1.509128
C4	C6	1.522959
C4	C5	1.489898
C4	C8	1.509163
C5	C9	1.485982
C5	H26	1.087333
C5	C6	1.516702
C6	C10	1.474410
C6	H27	1.084294
C7	H30	1.090156
C7	H28	1.091824
C7	H29	1.092193
C8	H33	1.091964
C8	H32	1.087855
C8	H31	1.092003
C9	C11	1.335613
C9	H34	1.086588
C11	C12	1.498074
C11	C13	1.497527
C12	H35	1.090091
C12	H37	1.093350
C12	H36	1.093360
C13	H39	1.088933
C13	H40	1.093385
C13	H38	1.093491
C14	C15	1.486917
C14	H41	1.089197
C14	H42	1.090651
C15	C17	1.353777
C15	C16	1.434452
C16	H43	1.077901
C16	C18	1.353460
C17	H44	1.079452
C18	C19	1.486234
C19	H45	1.090771
C19	C20	1.510398
C19	H46	1.093590
C20	C21	1.392387
C20	C22	1.391803
C21	H47	1.084123
C21	C23	1.387740
C22	H48	1.083817
C22	C24	1.388806
C23	H49	1.082800
C23	C25	1.388880
C24	H50	1.082788
C24	C25	1.388076
C25	H51	1.082616

Solvation input


CPCM Dielectric	-0.02400221Eh
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	-1079.75381444	Eh
Nuclear Repulsion	2052.12784968	Eh
Electronic Energy	-3131.88166412	Eh
One Electron Energy	-5543.53881693	Eh
Two Electron Energy	2411.65715281	Eh
Potential Energy	-2154.60910724	Eh
Kinetic Energy	1074.85529280	Eh
Virial Ratio	2.00455738
Dispersion correction	-0.022713603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.03619	-27.43809	0.59810
y	8.36610	-8.93995	-0.57385
z	-5.52609	5.49705	-0.02905
μ [Debye]			2.10811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75381444	Eh
Final Single Point Energy	-1079.77652804
CPCM Dielectric	-0.02400221	Eh
Nuclear Repulsion	2052.12784968	Eh
Dispersion correction	-0.022713603	Eh

Report data

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