valifenalate_CONF642_water

Title:	valifenalate_CONF642_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398539
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF642_water
Cl	-4.301208	2.705836	0.526068
O	0.792190	-2.259356	-1.676452
O	1.037885	1.234945	-2.084005
O	-1.523759	-2.893028	2.882088
O	2.320937	2.672012	-0.905087
O	-1.171090	-1.084625	4.141707
N	1.238864	-1.085022	0.203718
N	2.962575	0.525836	-1.253366
C	2.691919	-0.808341	-1.737681
C	3.930329	-1.716173	-1.612222
C	0.041287	-1.443706	0.929938
C	1.474912	-1.444545	-1.065418
C	4.388419	-1.955237	-0.177368
C	5.074213	-1.185477	-2.469931
C	0.402352	-1.643372	2.409876
C	-1.039399	-0.394265	0.781715
C	2.114556	1.568559	-1.379832
C	-0.762139	0.948412	1.024455
C	-2.338954	-0.762574	0.456576
C	-0.831256	-1.824984	3.249796
C	-1.758670	1.906690	0.944847
C	-3.351125	0.184395	0.375630
C	0.023759	2.231246	-2.349734
C	-3.049015	1.512361	0.623225
C	-1.241872	1.464201	-2.663122
C	0.453241	3.121931	-3.497566
C	-2.771845	-3.132374	3.535316
H	2.444686	-0.766149	-2.801539
H	3.621046	-2.678071	-2.030697
H	-0.325056	-2.386509	0.524876
H	1.831485	-0.380721	0.620652
H	5.255223	-2.616776	-0.176374
H	3.620812	-2.431650	0.431592
H	4.692022	-1.034288	0.325228
H	5.891342	-1.907096	-2.493727
H	5.481811	-0.250699	-2.080631
H	4.755777	-1.010646	-3.498727
H	3.803091	0.700350	-0.722160
H	1.049528	-2.517683	2.511789
H	0.945258	-0.774593	2.784688
H	0.242339	1.266759	1.278123
H	-2.573101	-1.801655	0.259848
H	-1.529524	2.946860	1.132852
H	-4.358018	-0.115183	0.118546
H	-0.129092	2.826789	-1.447015
H	-1.508359	0.778423	-1.858758
H	-1.143180	0.890873	-3.586521
H	-2.067732	2.163696	-2.789511
H	0.624873	2.537338	-4.402800
H	-0.335169	3.844092	-3.710707
H	1.359130	3.682988	-3.270299
H	-2.635276	-3.316136	4.600751
H	-3.459387	-2.298560	3.393848
H	-3.186359	-4.021255	3.069139

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.732573
O2	C12	1.226128
O3	C17	1.329052
O3	C23	1.446264
O4	C20	1.324948
O4	C27	1.428885
O5	C17	1.218846
O6	C20	1.207942
N7	C12	1.340030
N7	H31	1.010482
N7	C11	1.445766
N8	C9	1.444937
N8	C17	1.349963
N8	H38	1.009506
C9	H28	1.093022
C9	C12	1.528986
C9	C10	1.540636
C10	H29	1.093629
C10	C14	1.525049
C10	C13	1.525059
C11	C15	1.536376
C11	C16	1.513664
C11	H30	1.089569
C13	H34	1.092211
C13	H32	1.090405
C13	H33	1.089505
C14	H37	1.091049
C14	H35	1.090413
C14	H36	1.091559
C15	H39	1.092540
C15	H40	1.090875
C15	C20	1.503409
C16	C19	1.389320
C16	C18	1.392328
C18	H41	1.083821
C18	C21	1.384813
C19	C22	1.388450
C19	H42	1.083151
C21	H43	1.081576
C21	C24	1.387057
C22	C24	1.384221
C22	H44	1.081514
C23	H45	1.092216
C23	C25	1.512743
C23	C26	1.515022
C25	H47	1.091380
C25	H48	1.089639
C25	H46	1.090096
C26	H51	1.089527
C26	H49	1.091171
C26	H50	1.090200
C27	H52	1.089757
C27	H53	1.089942
C27	H54	1.085934

Solvation input


CPCM Dielectric	-0.06393876Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.35644838	Eh
Nuclear Repulsion	2885.77555221	Eh
Electronic Energy	-4572.13200059	Eh
One Electron Energy	-8046.47838748	Eh
Two Electron Energy	3474.34638689	Eh
Potential Energy	-3366.66924156	Eh
Kinetic Energy	1680.31279318	Eh
Virial Ratio	2.00359674
Dispersion correction	-0.034856733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.18633	-25.95083	1.23550
y	-11.89725	10.46708	-1.43016
z	-13.41475	13.58605	0.17130
μ [Debye]			4.82351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35644838	Eh
Final Single Point Energy	-1686.39130511
CPCM Dielectric	-0.06393876	Eh
Nuclear Repulsion	2885.77555221	Eh
Dispersion correction	-0.034856733	Eh

Report data

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