valifenalate_CONF108_water

Title:	valifenalate_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398553
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_CONF108_water
Cl	-5.669115	1.047976	-0.046907
O	-0.244957	-2.405286	-1.939304
O	2.899697	1.826332	-0.583000
O	-0.816204	0.246162	3.277859
O	1.085597	1.494246	-1.888005
O	1.188503	0.284921	2.298935
N	0.599360	-1.498886	-0.057007
N	2.545990	-0.181419	-1.440312
C	1.810768	-1.195106	-2.154392
C	2.730681	-2.338646	-2.618851
C	-0.489012	-1.909459	0.801031
C	0.623337	-1.752488	-1.368861
C	3.340676	-3.131712	-1.467866
C	3.810056	-1.814957	-3.558801
C	-0.073851	-1.753207	2.274514
C	-1.777211	-1.159584	0.528917
C	2.095215	1.085706	-1.341270
C	-1.787246	0.137193	0.029827
C	-2.989600	-1.761184	0.850228
C	0.183777	-0.311985	2.620612
C	-2.979993	0.823250	-0.149106
C	-4.189935	-1.090556	0.680157
C	2.577254	3.221448	-0.385017
C	-4.173403	0.201527	0.178482
C	3.880666	3.907368	-0.039534
C	1.538632	3.379587	0.708399
C	-0.718544	1.642605	3.573533
H	1.382188	-0.744152	-3.052822
H	2.089225	-3.014855	-3.189291
H	-0.674707	-2.975481	0.648405
H	1.335561	-0.934542	0.339736
H	3.972837	-3.927831	-1.861235
H	2.584018	-3.604057	-0.840854
H	3.972753	-2.516777	-0.823610
H	4.539815	-1.193873	-3.037058
H	3.383444	-1.221122	-4.368879
H	4.353923	-2.646369	-4.007994
H	3.389460	-0.437244	-0.947830
H	-0.862589	-2.169165	2.898856
H	0.837173	-2.326634	2.453475
H	-0.862436	0.634140	-0.233664
H	-3.001855	-2.772482	1.238998
H	-2.971288	1.831241	-0.540818
H	-5.124548	-1.573505	0.931109
H	2.193791	3.630707	-1.321966
H	4.614643	3.801278	-0.838471
H	4.309464	3.511236	0.882077
H	3.702580	4.972285	0.106287
H	1.287684	4.434812	0.813447
H	0.615253	2.847002	0.483153
H	1.918221	3.030442	1.668595
H	0.152336	1.860608	4.190690
H	-0.678433	2.236644	2.660425
H	-1.620431	1.892681	4.124083

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	1.733329
O2	C12	1.226982
O3	C23	1.445516
O3	C17	1.330673
O4	C20	1.320403
O4	C27	1.430739
O5	C17	1.218668
O6	C20	1.212125
N7	C11	1.445459
N7	C12	1.336357
N7	H31	1.008901
N8	H38	1.009667
N8	C17	1.348560
N8	C9	1.441535
C9	C10	1.539365
C9	H28	1.092802
C9	C12	1.528962
C10	C13	1.525062
C10	C14	1.524076
C10	H29	1.092761
C11	C15	1.538807
C11	C16	1.515195
C11	H30	1.092786
C13	H34	1.092123
C13	H32	1.090033
C13	H33	1.090314
C14	H35	1.091105
C14	H37	1.090326
C14	H36	1.091267
C15	C20	1.504419
C15	H39	1.088546
C15	H40	1.091243
C16	C19	1.391061
C16	C18	1.389540
C18	H41	1.082431
C18	C21	1.387565
C19	H42	1.083520
C19	C22	1.385449
C21	C24	1.384948
C21	H43	1.081462
C22	H44	1.081535
C22	C24	1.386156
C23	C25	1.512854
C23	H45	1.091975
C23	C26	1.516345
C25	H48	1.089508
C25	H47	1.090942
C25	H46	1.090081
C26	H51	1.089939
C26	H49	1.089729
C26	H50	1.089500
C27	H53	1.090072
C27	H54	1.085838
C27	H52	1.089422

Solvation input


CPCM Dielectric	-0.05903635Eh
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	-1686.35946734	Eh
Nuclear Repulsion	2869.62267443	Eh
Electronic Energy	-4555.98214177	Eh
One Electron Energy	-8015.74090732	Eh
Two Electron Energy	3459.75876555	Eh
Potential Energy	-3366.67566388	Eh
Kinetic Energy	1680.31619655	Eh
Virial Ratio	2.00359651
Dispersion correction	-0.033067174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.27866	-38.96340	2.31526
y	1.45932	-1.51912	-0.05980
z	-0.50660	3.18348	2.67688
μ [Debye]			8.99727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35946734	Eh
Final Single Point Energy	-1686.39253451
CPCM Dielectric	-0.05903635	Eh
Nuclear Repulsion	2869.62267443	Eh
Dispersion correction	-0.033067174	Eh

Report data

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