valifenalate_CONF49_gas

Title:	valifenalate_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398601
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_CONF49_gas
Cl	-6.576746	0.528907	-0.954036
O	1.186650	-2.448040	0.367273
O	3.254148	2.057204	-0.404219
O	0.822304	-1.338898	3.323594
O	1.296863	1.668016	-1.453620
O	1.951352	0.183885	2.137344
N	-0.123171	-0.705505	-0.243007
N	2.753523	-0.013589	-0.981063
C	1.916983	-1.080688	-1.490001
C	2.761811	-2.240958	-2.018909
C	-0.990225	-0.741800	0.916418
C	0.960002	-1.507423	-0.368118
C	3.779457	-1.750286	-3.043988
C	1.869784	-3.313649	-2.636390
C	-0.450055	0.152542	2.044379
C	-2.397577	-0.385287	0.485898
C	2.340118	1.276623	-0.972403
C	-3.064370	-1.253531	-0.376416
C	-3.051739	0.771351	0.886021
C	0.913548	-0.307660	2.493651
C	-4.344910	-0.983759	-0.821548
C	-4.337208	1.059360	0.447733
C	2.937976	3.444276	-0.212964
C	-4.977061	0.179339	-0.404535
C	4.264590	4.168309	-0.105907
C	2.078138	3.621512	1.024924
C	2.037693	-1.980565	3.686700
H	1.340281	-0.668466	-2.322924
H	3.295074	-2.689240	-1.174153
H	-0.998974	-1.772524	1.278152
H	-0.150192	0.132826	-0.808722
H	4.361908	-2.587779	-3.429561
H	4.478761	-1.026786	-2.628167
H	3.284156	-1.276257	-3.894500
H	1.170635	-3.736341	-1.917404
H	2.474904	-4.135191	-3.020784
H	1.298605	-2.911297	-3.476533
H	3.482974	-0.265535	-0.332476
H	-0.361403	1.182518	1.695643
H	-1.144849	0.127394	2.886471
H	-2.569945	-2.158592	-0.707665
H	-2.572487	1.476548	1.551410
H	-4.850387	-1.669420	-1.487248
H	-4.832450	1.965081	0.768766
H	2.395880	3.809791	-1.088347
H	4.871236	4.019730	-0.998898
H	4.835968	3.827706	0.758293
H	4.093038	5.238711	0.006837
H	1.114972	3.126515	0.912881
H	2.572587	3.214590	1.906686
H	1.887907	4.681680	1.195536
H	2.712197	-1.301620	4.208553
H	1.758497	-2.794570	4.349781
H	2.540053	-2.383959	2.808355

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	1.727177
O2	C12	1.215290
O3	C23	1.435448
O3	C17	1.329508
O4	C20	1.326869
O4	C27	1.421532
O5	C17	1.213729
O6	C20	1.202335
N7	C11	1.448229
N7	C12	1.353510
N7	H31	1.011713
N8	C17	1.354853
N8	H38	1.008088
N8	C9	1.448281
C9	C10	1.529609
C9	H28	1.093743
C9	C12	1.535102
C10	H29	1.094961
C10	C13	1.525500
C10	C14	1.525667
C11	C16	1.514295
C11	H30	1.092392
C11	C15	1.537507
C13	H33	1.088754
C13	H32	1.090555
C13	H34	1.092427
C14	H36	1.090349
C14	H35	1.088310
C14	H37	1.092691
C15	H39	1.091021
C15	H40	1.092012
C15	C20	1.507662
C16	C19	1.387746
C16	C18	1.393573
C18	C21	1.382281
C18	H41	1.083198
C19	H42	1.081540
C19	C22	1.388336
C21	H43	1.081108
C21	C24	1.387916
C22	H44	1.081045
C22	C24	1.382103
C23	H45	1.092595
C23	C25	1.515120
C23	C26	1.517597
C25	H48	1.089909
C25	H46	1.089738
C25	H47	1.090562
C26	H50	1.089757
C26	H51	1.090529
C26	H49	1.088698
C27	H53	1.086384
C27	H52	1.090070
C27	H54	1.089304

Total SCF energy

	Value	Units
Total Energy	-1686.33422978	Eh
Nuclear Repulsion	2813.55594417	Eh
Electronic Energy	-4499.89017394	Eh
One Electron Energy	-7902.87344470	Eh
Two Electron Energy	3402.98327075	Eh
Potential Energy	-3366.73087141	Eh
Kinetic Energy	1680.39664163	Eh
Virial Ratio	2.00353344
Dispersion correction	-0.030971488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.98234	-42.40910	0.57324
y	0.52916	-0.35263	0.17653
z	-1.68465	2.19746	0.51281
μ [Debye]			2.00584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33422978	Eh
Final Single Point Energy	-1686.36520127
Nuclear Repulsion	2813.55594417	Eh
Dispersion correction	-0.030971488	Eh

Report data

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