valifenalate_CONF119_gas

Title:	valifenalate_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398662
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_CONF119_gas
Cl	-4.295954	2.945567	0.669995
O	0.555050	-1.496389	-2.474278
O	1.411739	1.525523	-1.404137
O	-1.457049	-2.189816	3.388243
O	2.360333	2.148625	0.549985
O	0.610168	-1.714298	2.702148
N	0.681113	-1.539898	-0.215914
N	2.868700	0.172519	-0.445840
C	2.633049	-0.821932	-1.469458
C	3.616547	-1.990477	-1.285708
C	-0.708515	-1.850974	-0.008065
C	1.178000	-1.301867	-1.454479
C	5.052421	-1.522721	-1.515521
C	3.290319	-3.154786	-2.215710
C	-0.894440	-2.804830	1.183469
C	-1.578104	-0.618103	0.144538
C	2.220423	1.366558	-0.358678
C	-2.848587	-0.600550	-0.417611
C	-1.158528	0.495607	0.865605
C	-0.483436	-2.178953	2.492656
C	-3.691609	0.487989	-0.262219
C	-1.991009	1.590589	1.034544
C	0.573365	2.690910	-1.466503
C	-3.256172	1.579830	0.470105
C	-0.602404	2.315931	-2.345148
C	1.358222	3.873271	-2.004094
C	-1.190343	-1.570640	4.642149
H	2.794656	-0.396220	-2.464394
H	3.526047	-2.349288	-0.252207
H	-1.046088	-2.388889	-0.895870
H	1.234451	-1.300574	0.591991
H	5.182650	-1.170868	-2.540792
H	5.752004	-2.344001	-1.357392
H	5.351972	-0.710980	-0.852349
H	3.263436	-2.834946	-3.258284
H	2.329859	-3.614638	-1.989157
H	4.052773	-3.928673	-2.124404
H	3.530081	-0.012856	0.289375
H	-1.935061	-3.124027	1.225205
H	-0.278028	-3.693026	1.020196
H	-3.187328	-1.447060	-1.003305
H	-0.168627	0.536299	1.301554
H	-4.673794	0.490769	-0.714091
H	-1.650282	2.449736	1.596039
H	0.217047	2.921014	-0.459387
H	-0.279473	2.071384	-3.357806
H	-1.298751	3.152485	-2.402726
H	-1.139462	1.457229	-1.943900
H	2.190638	4.131016	-1.351205
H	1.744934	3.665702	-3.002975
H	0.708928	4.746752	-2.072703
H	-0.370713	-2.061636	5.166592
H	-0.947264	-0.515368	4.518225
H	-2.104072	-1.666895	5.221286

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	1.728103
O2	C12	1.210742
O3	C23	1.436972
O3	C17	1.331249
O4	C27	1.423654
O4	C20	1.322920
O5	C17	1.207010
O6	C20	1.206549
N7	C12	1.355581
N7	H31	1.008052
N7	C11	1.439109
N8	C9	1.446464
N8	H38	1.006146
N8	C17	1.361466
C9	H28	1.094187
C9	C12	1.532230
C9	C10	1.538353
C10	H29	1.097752
C10	C14	1.525432
C10	C13	1.527529
C11	C15	1.537583
C11	H30	1.091561
C11	C16	1.516392
C13	H32	1.091760
C13	H33	1.090377
C13	H34	1.090161
C14	H37	1.090217
C14	H35	1.090862
C14	H36	1.088703
C15	C20	1.508183
C15	H39	1.089275
C15	H40	1.093396
C16	C18	1.389405
C16	C19	1.391521
C18	H41	1.083680
C18	C21	1.385550
C19	H42	1.082410
C19	C22	1.385839
C21	C24	1.384926
C21	H43	1.081149
C22	H44	1.081437
C22	C24	1.385404
C23	C26	1.517558
C23	C25	1.514945
C23	H45	1.092791
C25	H46	1.090671
C25	H48	1.089404
C25	H47	1.089971
C26	H49	1.088859
C26	H51	1.090531
C26	H50	1.091052
C27	H53	1.089974
C27	H52	1.089913
C27	H54	1.086078

Total SCF energy

	Value	Units
Total Energy	-1686.33036912	Eh
Nuclear Repulsion	2910.45796072	Eh
Electronic Energy	-4596.78832984	Eh
One Electron Energy	-8096.29579237	Eh
Two Electron Energy	3499.50746253	Eh
Potential Energy	-3366.72990284	Eh
Kinetic Energy	1680.39953372	Eh
Virial Ratio	2.00352942
Dispersion correction	-0.034580859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.57030	-27.65220	-0.08190
y	-11.51972	10.29004	-1.22968
z	-11.27463	11.97321	0.69858
μ [Debye]			3.60078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33036912	Eh
Final Single Point Energy	-1686.36494998
Nuclear Repulsion	2910.45796072	Eh
Dispersion correction	-0.034580859	Eh

Report data

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