Resmethrin_RR_CONF330_water

Title:	Resmethrin_RR_CONF330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463180
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF330_water
O	1.507430	-1.633413	-0.925525
O	2.159839	-1.902296	1.195456
O	-2.173515	-2.633967	1.241509
C	1.703345	1.370748	0.040513
C	2.619880	1.025966	-1.099720
C	2.613338	0.158050	0.139352
C	2.035169	2.527787	0.950391
C	0.217282	1.185117	-0.154398
C	3.835210	1.808512	-1.403730
C	2.078269	-1.216517	0.199004
C	4.231315	2.232887	-2.608357
C	5.513104	2.994549	-2.768097
C	3.483406	2.003152	-3.886332
C	0.787832	-2.881362	-0.897684
C	-0.542006	-2.695013	-0.262270
C	-1.676614	-2.028259	-0.830117
C	-0.906186	-3.036204	0.995081
C	-2.635021	-2.013871	0.123704
C	-3.977220	-1.382998	0.197930
C	-3.913716	-0.100290	0.993538
C	-4.269125	-0.071366	2.337625
C	-3.436928	1.065144	0.398048
C	-4.152322	1.101289	3.074182
C	-3.321423	2.237758	1.129980
C	-3.678213	2.258604	2.472860
H	2.110860	0.603098	-1.958110
H	3.449107	0.290561	0.818562
H	3.099430	2.606602	1.167539
H	1.513261	2.422628	1.903306
H	1.714673	3.470010	0.501335
H	-0.236266	2.134360	-0.446349
H	-0.263613	0.864750	0.772314
H	-0.026766	0.461007	-0.929015
H	4.471518	2.044012	-0.555225
H	6.189790	2.481311	-3.456434
H	5.331998	3.983602	-3.196650
H	6.034957	3.127972	-1.820706
H	2.508379	1.540102	-3.749701
H	3.328518	2.948712	-4.411427
H	4.062032	1.368738	-4.562769
H	1.371941	-3.653646	-0.397508
H	0.687352	-3.159981	-1.944905
H	-1.756536	-1.606311	-1.819880
H	-0.396915	-3.556220	1.791216
H	-4.700400	-2.070194	0.642945
H	-4.311513	-1.178676	-0.819968
H	-4.642245	-0.970624	2.813228
H	-3.148783	1.052507	-0.647092
H	-4.432580	1.109473	4.119610
H	-2.951548	3.135788	0.651927
H	-3.588153	3.172241	3.045851

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	C14	1.440824
O1	C10	1.328241
O2	C10	1.212379
O3	C17	1.352274
O3	C18	1.359042
C4	C6	1.519373
C4	C5	1.503011
C4	C7	1.508882
C4	C8	1.510242
C5	C9	1.477101
C5	H26	1.083860
C5	C6	1.512819
C6	H27	1.085078
C6	C10	1.476242
C7	H28	1.089044
C7	H30	1.091858
C7	H29	1.091555
C8	H32	1.092104
C8	H31	1.091789
C8	H33	1.088084
C9	H34	1.086420
C9	C11	1.337206
C11	C13	1.498455
C11	C12	1.499543
C12	H37	1.089808
C12	H36	1.093016
C12	H35	1.093218
C13	H39	1.092611
C13	H38	1.088008
C13	H40	1.093095
C14	H42	1.088300
C14	H41	1.089854
C14	C15	1.485579
C15	C16	1.433299
C15	C17	1.352764
C16	H43	1.078915
C16	C18	1.352230
C17	H44	1.078705
C18	C19	1.484927
C19	H45	1.092367
C19	H46	1.090695
C19	C20	1.510750
C20	C21	1.390583
C20	C22	1.392900
C21	C23	1.389705
C21	H47	1.083551
C22	H48	1.084207
C22	C24	1.387116
C23	C25	1.387712
C23	H49	1.082373
C24	C25	1.389626
C24	H50	1.082497
C25	H51	1.082202

Solvation input


CPCM Dielectric	-0.03252083Eh
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	-1079.73949826	Eh
Nuclear Repulsion	2157.78482931	Eh
Electronic Energy	-3237.52432757	Eh
One Electron Energy	-5754.80782738	Eh
Two Electron Energy	2517.28349981	Eh
Potential Energy	-2154.59990059	Eh
Kinetic Energy	1074.86040233	Eh
Virial Ratio	2.00453928
Dispersion correction	-0.025680456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.58010	-15.11170	-0.53160
y	20.93777	-20.11714	0.82063
z	-11.78609	10.25521	-1.53089
μ [Debye]			4.61716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73949826	Eh
Final Single Point Energy	-1079.76517871
CPCM Dielectric	-0.03252083	Eh
Nuclear Repulsion	2157.78482931	Eh
Dispersion correction	-0.025680456	Eh

Report data

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