Resmethrin_RR_CONF136_water

Title:	Resmethrin_RR_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445187
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_CONF136_water
O	1.699059	-2.046764	-0.696902
O	2.519846	-1.350712	1.263746
O	-1.752481	-0.416754	1.560786
C	4.850038	-0.159863	-0.476331
C	3.813727	0.883978	-0.254121
C	3.396701	-0.479972	-0.787538
C	5.742012	-0.053598	-1.689976
C	5.544854	-0.775305	0.712744
C	3.670063	2.085366	-1.115049
C	2.530624	-1.318707	0.052403
C	2.500545	2.626863	-1.466581
C	2.431337	3.846262	-2.333032
C	1.176084	2.055727	-1.055706
C	0.612164	-2.714195	-0.033632
C	-0.430763	-1.729420	0.354476
C	-1.209797	-0.911057	-0.528629
C	-0.800417	-1.376702	1.605840
C	-1.990859	-0.132558	0.254663
C	-3.022548	0.894598	-0.041774
C	-4.386152	0.477932	0.451919
C	-5.210482	-0.314429	-0.342080
C	-4.823783	0.840958	1.721775
C	-6.448754	-0.734571	0.122891
C	-6.061147	0.419866	2.191065
C	-6.877090	-0.369960	1.392850
H	3.547147	1.031640	0.790277
H	3.157577	-0.513223	-1.844096
H	6.139877	-1.033943	-1.957749
H	6.590993	0.601923	-1.486551
H	5.218784	0.339416	-2.561619
H	4.949935	-0.744058	1.622148
H	6.470622	-0.231958	0.911609
H	5.812641	-1.815101	0.516655
H	4.586746	2.555928	-1.460203
H	1.923324	4.664502	-1.816771
H	3.419336	4.195688	-2.632054
H	1.853309	3.648789	-3.239652
H	0.486329	2.849059	-0.760442
H	0.706231	1.533416	-1.893840
H	1.248491	1.353378	-0.227265
H	0.964146	-3.285636	0.825915
H	0.234784	-3.418989	-0.772843
H	-1.189908	-0.908967	-1.607350
H	-0.489220	-1.708615	2.583997
H	-3.039297	1.045031	-1.121807
H	-2.740083	1.850244	0.408633
H	-4.880827	-0.603365	-1.333298
H	-4.194847	1.462766	2.347795
H	-7.081103	-1.346094	-0.507840
H	-6.388056	0.710781	3.181048
H	-7.842548	-0.696936	1.756306

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	1.335300
O1	C14	1.437613
O2	C10	1.211814
O3	C17	1.352759
O3	C18	1.357773
C4	C7	1.509915
C4	C6	1.520364
C4	C8	1.508455
C4	C5	1.487589
C5	H26	1.087950
C5	C9	1.484981
C5	C6	1.522762
C6	C10	1.469376
C6	H27	1.083790
C7	H30	1.089949
C7	H28	1.091364
C7	H29	1.091723
C8	H32	1.091705
C8	H33	1.091484
C8	H31	1.087162
C9	H34	1.086677
C9	C11	1.335877
C11	C12	1.497485
C11	C13	1.499737
C12	H35	1.092758
C12	H37	1.093193
C12	H36	1.089796
C13	H40	1.088509
C13	H38	1.091933
C13	H39	1.093636
C14	H41	1.090531
C14	H42	1.088845
C14	C15	1.485970
C15	C17	1.351653
C15	C16	1.434045
C16	H43	1.078906
C16	C18	1.352651
C17	H44	1.078796
C18	C19	1.485701
C19	H46	1.093578
C19	H45	1.090588
C19	C20	1.508893
C20	C22	1.391346
C20	C21	1.392045
C21	C23	1.387817
C21	H47	1.083822
C22	H48	1.083562
C22	C24	1.388748
C23	C25	1.388960
C23	H49	1.082427
C24	C25	1.388069
C24	H50	1.082390
C25	H51	1.082184

Solvation input


CPCM Dielectric	-0.03028740Eh
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	-1079.73935221	Eh
Nuclear Repulsion	2114.17396123	Eh
Electronic Energy	-3193.91331344	Eh
One Electron Energy	-5667.79668864	Eh
Two Electron Energy	2473.88337520	Eh
Potential Energy	-2154.60991705	Eh
Kinetic Energy	1074.87056484	Eh
Virial Ratio	2.00452965
Dispersion correction	-0.024657773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.36235	-18.58631	-0.22396
y	11.67785	-11.35236	0.32549
z	-10.22570	8.80317	-1.42253
μ [Debye]			3.75266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73935221	Eh
Final Single Point Energy	-1079.76400998
CPCM Dielectric	-0.0302874	Eh
Nuclear Repulsion	2114.17396123	Eh
Dispersion correction	-0.024657773	Eh

Report data

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