Resmethrin_RR_CONF120_water

Title:	Resmethrin_RR_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405087
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_CONF120_water
O	1.571464	-1.860938	-0.504888
O	0.569824	-0.526685	-1.995594
O	-2.144073	-2.725969	1.519576
C	1.803708	1.660449	-0.060792
C	2.540726	1.616747	-1.354751
C	2.312851	0.325949	-0.592064
C	2.507473	2.165436	1.175239
C	0.326573	1.970732	-0.063133
C	3.918005	2.151312	-1.508525
C	1.391666	-0.693507	-1.120467
C	4.773912	1.779470	-2.463731
C	6.139990	2.385041	-2.569285
C	4.453017	0.743446	-3.496672
C	0.669675	-2.943248	-0.804605
C	-0.630179	-2.758160	-0.105458
C	-1.811877	-2.099933	-0.579205
C	-0.898834	-3.117516	1.172140
C	-2.696056	-2.103705	0.444321
C	-4.031142	-1.479815	0.624376
C	-3.920172	-0.205357	1.430002
C	-3.311621	0.916981	0.871668
C	-4.374277	-0.140033	2.742006
C	-3.160684	2.080860	1.609920
C	-4.224375	1.025545	3.485229
C	-3.616405	2.137880	2.922079
H	1.907937	1.714716	-2.232951
H	3.164971	-0.075051	-0.055066
H	2.021442	1.779241	2.072821
H	2.467543	3.255318	1.222706
H	3.554749	1.867536	1.215095
H	-0.167237	1.705825	-0.995707
H	0.179431	3.041865	0.088919
H	-0.182849	1.451894	0.751100
H	4.234856	2.909890	-0.798609
H	6.914059	1.617830	-2.486686
H	6.283820	2.862882	-3.541770
H	6.320249	3.131954	-1.796455
H	5.206096	-0.048717	-3.492602
H	3.478656	0.278244	-3.354475
H	4.472405	1.178884	-4.499363
H	1.182077	-3.830569	-0.439800
H	0.539922	-3.047370	-1.881574
H	-1.978450	-1.675874	-1.556320
H	-0.323396	-3.640026	1.920935
H	-4.720365	-2.174218	1.110236
H	-4.437552	-1.264777	-0.365094
H	-2.948052	0.877358	-0.149102
H	-4.849950	-1.005468	3.187989
H	-2.685266	2.944127	1.161399
H	-4.582749	1.061728	4.505961
H	-3.497668	3.044913	3.500457

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	1.331976
O1	C14	1.440295
O2	C10	1.212065
O3	C17	1.350793
O3	C18	1.359438
C4	C7	1.509328
C4	C6	1.523931
C4	C5	1.489777
C4	C8	1.509374
C5	C6	1.516502
C5	H26	1.086856
C5	C9	1.485363
C6	C10	1.472101
C6	H27	1.084102
C7	H29	1.091646
C7	H30	1.089550
C7	H28	1.091341
C8	H31	1.087988
C8	H32	1.091832
C8	H33	1.091641
C9	H34	1.086193
C9	C11	1.335388
C11	C12	1.498008
C11	C13	1.497760
C12	H35	1.092986
C12	H37	1.089788
C12	H36	1.093044
C13	H40	1.093330
C13	H38	1.093008
C13	H39	1.089042
C14	H42	1.089743
C14	H41	1.087647
C14	C15	1.487510
C15	C16	1.433216
C15	C17	1.354093
C16	H43	1.078112
C16	C18	1.352550
C17	H44	1.079277
C18	C19	1.484626
C19	H45	1.092375
C19	H46	1.091083
C19	C20	1.511817
C20	C22	1.389904
C20	C21	1.393454
C21	H47	1.084308
C21	C23	1.386511
C22	C24	1.390476
C22	H48	1.083579
C23	H49	1.082785
C23	C25	1.390214
C24	C25	1.387103
C24	H50	1.082421
C25	H51	1.082279

Solvation input


CPCM Dielectric	-0.02880235Eh
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	-1079.73915030	Eh
Nuclear Repulsion	2142.64394986	Eh
Electronic Energy	-3222.38310015	Eh
One Electron Energy	-5724.97063090	Eh
Two Electron Energy	2502.58753074	Eh
Potential Energy	-2154.60126277	Eh
Kinetic Energy	1074.86211247	Eh
Virial Ratio	2.00453736
Dispersion correction	-0.024929325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.25050	-19.63480	0.61569
y	16.67668	-16.78080	-0.10412
z	-6.38435	6.83534	0.45099
μ [Debye]			1.95787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7391503	Eh
Final Single Point Energy	-1079.76407962
CPCM Dielectric	-0.02880235	Eh
Nuclear Repulsion	2142.64394986	Eh
Dispersion correction	-0.024929325	Eh

Report data

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