Resmethrin_RR_CONF68_water

Title:	Resmethrin_RR_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409119
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_CONF68_water
O	1.725999	-2.016718	-0.005725
O	1.097866	-1.182889	-1.984635
O	-2.620076	-2.527214	-0.358391
C	1.110525	1.423846	-0.177548
C	2.175799	1.474682	-1.220109
C	2.075155	0.251492	-0.339694
C	1.272263	2.224890	1.090605
C	-0.331142	1.289344	-0.604930
C	3.355904	2.372660	-1.116985
C	1.590842	-1.024488	-0.889963
C	4.553113	2.114265	-1.649750
C	5.687042	3.085743	-1.534565
C	4.866158	0.855196	-2.397559
C	0.974590	-3.220345	-0.245044
C	-0.467543	-2.943563	-0.015995
C	-1.054881	-2.485923	1.207568
C	-1.465327	-2.943726	-0.928134
C	-2.358853	-2.243143	0.943963
C	-3.450707	-1.642806	1.755733
C	-3.431130	-0.136633	1.637028
C	-2.731925	0.630221	2.564680
C	-4.052345	0.503651	0.568224
C	-2.657612	2.010180	2.432045
C	-3.979210	1.883697	0.432821
C	-3.281681	2.641406	1.364193
H	1.814485	1.310978	-2.232652
H	2.805887	0.156028	0.455957
H	0.668928	1.793824	1.892101
H	0.931356	3.251419	0.941553
H	2.304826	2.262938	1.436946
H	-0.906856	0.725678	0.131341
H	-0.451105	0.803253	-1.569832
H	-0.781007	2.279784	-0.685592
H	3.214556	3.314815	-0.594715
H	6.544418	2.628101	-1.034576
H	6.037352	3.397874	-2.521647
H	5.408281	3.979671	-0.977021
H	4.024837	0.166747	-2.454980
H	5.182230	1.082937	-3.418598
H	5.701078	0.327358	-1.929897
H	1.366750	-3.935052	0.476171
H	1.159991	-3.613079	-1.245341
H	-0.560574	-2.342771	2.155752
H	-1.504112	-3.207966	-1.973123
H	-3.308364	-1.933985	2.796858
H	-4.417488	-2.039867	1.440008
H	-2.241719	0.142924	3.399337
H	-4.600132	-0.079158	-0.162734
H	-2.113396	2.591924	3.164775
H	-4.468943	2.368171	-0.402004
H	-3.225777	3.716924	1.258979

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	1.335913
O1	C14	1.438960
O2	C10	1.210960
O3	C18	1.358330
O3	C17	1.353342
C4	C7	1.508656
C4	C5	1.491418
C4	C6	1.526832
C4	C8	1.509685
C5	H26	1.087470
C5	C9	1.486488
C5	C6	1.510448
C6	C10	1.471557
C6	H27	1.084501
C7	H28	1.091891
C7	H30	1.089764
C7	H29	1.091877
C8	H33	1.090805
C8	H32	1.087066
C8	H31	1.091449
C9	C11	1.335633
C9	H34	1.086463
C11	C12	1.497609
C11	C13	1.497488
C12	H37	1.089803
C12	H36	1.092920
C12	H35	1.092940
C13	H39	1.092835
C13	H40	1.092892
C13	H38	1.088614
C14	H41	1.088461
C14	H42	1.090508
C14	C15	1.486210
C15	C16	1.432308
C15	C17	1.351877
C16	H43	1.078835
C16	C18	1.352321
C17	H44	1.078577
C18	C19	1.487118
C19	C20	1.510970
C19	H46	1.091790
C19	H45	1.090407
C20	C22	1.392197
C20	C21	1.391938
C21	H47	1.083703
C21	C23	1.388309
C22	C24	1.388600
C22	H48	1.083530
C23	H49	1.082354
C23	C25	1.388602
C24	H50	1.082352
C24	C25	1.388569
C25	H51	1.082097

Solvation input


CPCM Dielectric	-0.02965472Eh
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	-1079.73829831	Eh
Nuclear Repulsion	2204.05221312	Eh
Electronic Energy	-3283.79051143	Eh
One Electron Energy	-5847.89251503	Eh
Two Electron Energy	2564.10200360	Eh
Potential Energy	-2154.61029822	Eh
Kinetic Energy	1074.87199991	Eh
Virial Ratio	2.00452733
Dispersion correction	-0.027907264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.23982	-16.88420	0.35563
y	17.79465	-17.63334	0.16131
z	-1.24662	2.50364	1.25702
μ [Debye]			3.34573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73829831	Eh
Final Single Point Energy	-1079.76620557
CPCM Dielectric	-0.02965472	Eh
Nuclear Repulsion	2204.05221312	Eh
Dispersion correction	-0.027907264	Eh

Report data

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