Resmethrin_RR_CONF449_water

Title:	Resmethrin_RR_CONF449_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405017
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_CONF449_water
O	1.473013	-1.832864	0.339690
O	1.440728	-1.220307	-1.814037
O	-2.820603	-2.515918	1.122673
C	2.069544	1.581159	-0.538619
C	3.308757	1.010692	-1.159526
C	2.507459	0.168683	-0.183409
C	2.186480	2.600821	0.568888
C	0.863271	1.815425	-1.415504
C	4.660927	1.459833	-0.777410
C	1.762776	-1.007087	-0.665607
C	5.707246	1.638839	-1.591037
C	7.017419	2.130089	-1.051149
C	5.699073	1.402273	-3.070345
C	0.650937	-2.984313	0.075532
C	-0.786259	-2.642732	0.238981
C	-1.604829	-1.802652	-0.587747
C	-1.581785	-3.039603	1.258521
C	-2.824091	-1.757167	-0.003876
C	-4.068881	-1.012339	-0.318420
C	-4.356515	0.035850	0.730493
C	-5.372747	-0.144864	1.662426
C	-3.572772	1.185832	0.803276
C	-5.606238	0.805920	2.648976
C	-3.804208	2.137183	1.785527
C	-4.822507	1.949039	2.713365
H	3.183408	0.717705	-2.196191
H	2.920729	0.061310	0.813302
H	2.982093	2.374450	1.276894
H	1.253469	2.654156	1.133020
H	2.377940	3.592856	0.155004
H	0.863282	2.850748	-1.761360
H	-0.063618	1.658227	-0.858631
H	0.838764	1.181029	-2.298322
H	4.810039	1.667943	0.278019
H	7.812401	1.400484	-1.226012
H	7.327078	3.049027	-1.555883
H	6.973942	2.332173	0.018891
H	5.789266	2.349936	-3.610916
H	6.561850	0.798406	-3.365253
H	4.803315	0.900489	-3.434327
H	0.950029	-3.726588	0.813875
H	0.866274	-3.389287	-0.913144
H	-1.321778	-1.294169	-1.495304
H	-1.409264	-3.675837	2.112816
H	-4.915506	-1.698697	-0.401107
H	-3.939462	-0.546203	-1.296397
H	-5.988148	-1.035480	1.616889
H	-2.772617	1.335023	0.086365
H	-6.401231	0.650827	3.366978
H	-3.189645	3.027158	1.828438
H	-5.003204	2.690258	3.480889

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	1.332851
O1	C14	1.439244
O2	C10	1.211639
O3	C17	1.351803
O3	C18	1.358244
C4	C7	1.509952
C4	C6	1.520866
C4	C5	1.498869
C4	C8	1.509603
C5	H26	1.084540
C5	C6	1.517848
C5	C9	1.475162
C6	C10	1.472923
C6	H27	1.084322
C7	H30	1.091829
C7	H29	1.091604
C7	H28	1.088814
C8	H31	1.091563
C8	H32	1.092677
C8	H33	1.087394
C9	C11	1.337466
C9	H34	1.086036
C11	C13	1.498126
C11	C12	1.499786
C12	H37	1.089823
C12	H36	1.093203
C12	H35	1.093113
C13	H38	1.094722
C13	H40	1.089336
C13	H39	1.093623
C14	C15	1.486245
C14	H42	1.089887
C14	H41	1.088843
C15	C17	1.352712
C15	C16	1.435016
C16	C18	1.352617
C16	H43	1.078115
C17	H44	1.079063
C18	C19	1.484321
C19	H46	1.091087
C19	H45	1.093023
C19	C20	1.510514
C20	C21	1.390642
C20	C22	1.393560
C21	C23	1.389888
C21	H47	1.083508
C22	C24	1.386884
C22	H48	1.084651
C23	H49	1.082402
C23	C25	1.387480
C24	H50	1.082398
C24	C25	1.390401
C25	H51	1.082197

Solvation input


CPCM Dielectric	-0.03027075Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74140840	Eh
Nuclear Repulsion	2088.08154482	Eh
Electronic Energy	-3167.82295322	Eh
One Electron Energy	-5615.44589885	Eh
Two Electron Energy	2447.62294563	Eh
Potential Energy	-2154.58262273	Eh
Kinetic Energy	1074.84121432	Eh
Virial Ratio	2.00455899
Dispersion correction	-0.022807876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.50224	-23.24970	0.25253
y	18.79820	-18.37164	0.42656
z	-7.00431	7.57772	0.57341
μ [Debye]			1.92661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7414084	Eh
Final Single Point Energy	-1079.76421628
CPCM Dielectric	-0.03027075	Eh
Nuclear Repulsion	2088.08154482	Eh
Dispersion correction	-0.022807876	Eh

Report data

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