valifenalate_CONF244_gas

Title:	valifenalate_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398628
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_CONF244_gas
Cl	-6.146998	0.729255	-0.796061
O	1.927184	-2.385832	0.083337
O	3.451870	2.061578	-0.644805
O	-0.655791	0.222014	3.898478
O	1.458921	1.596448	-1.595295
O	-1.470843	-1.735182	3.198327
N	0.241692	-1.054936	-0.628854
N	3.094322	0.025958	-1.425058
C	2.291709	-1.079545	-1.909858
C	3.164876	-2.165683	-2.536452
C	-0.608534	-1.221127	0.534894
C	1.469693	-1.601380	-0.724494
C	4.015314	-1.598636	-3.668829
C	2.295545	-3.309800	-3.048726
C	-0.028214	-0.479098	1.746275
C	-1.998510	-0.732247	0.204730
C	2.570622	1.262069	-1.246416
C	-2.200480	0.554010	-0.290079
C	-3.105283	-1.547144	0.401769
C	-0.810995	-0.751503	3.003140
C	-3.470987	1.009855	-0.600972
C	-4.383621	-1.103710	0.102160
C	3.066122	3.421726	-0.386366
C	-4.557989	0.173463	-0.403765
C	3.210828	4.263926	-1.640613
C	3.956502	3.904703	0.740849
C	-1.317103	0.051937	5.145175
H	1.629619	-0.686909	-2.687117
H	3.823026	-2.565223	-1.757546
H	-0.650747	-2.285009	0.773098
H	0.007246	-0.323815	-1.281154
H	4.679372	-0.800701	-3.338746
H	3.388124	-1.194051	-4.466346
H	4.635204	-2.381815	-4.106100
H	2.913923	-4.077180	-3.514842
H	1.587874	-2.959949	-3.803982
H	1.732392	-3.790256	-2.250311
H	3.951297	-0.197643	-0.944093
H	0.995473	-0.825164	1.918152
H	0.029162	0.594079	1.553979
H	-1.360616	1.223966	-0.444199
H	-2.971309	-2.542660	0.803230
H	-3.613934	2.007491	-0.992162
H	-5.237077	-1.748210	0.260175
H	2.023215	3.437214	-0.058506
H	4.239235	4.250699	-2.004421
H	2.947320	5.299557	-1.423404
H	2.553368	3.916603	-2.435576
H	5.007214	3.901716	0.448377
H	3.688602	4.925961	1.010949
H	3.846232	3.284956	1.630386
H	-2.397428	-0.022608	5.019422
H	-0.966096	-0.837038	5.669894
H	-1.081341	0.935339	5.732298

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	1.728511
O2	C12	1.215423
O3	C23	1.437218
O3	C17	1.333322
O4	C27	1.421448
O4	C20	1.331711
O5	C17	1.212190
O6	C20	1.200467
N7	C11	1.450797
N7	C12	1.347492
N7	H31	1.007471
N8	C17	1.354306
N8	C9	1.449605
N8	H38	1.007835
C9	H28	1.093919
C9	C10	1.527984
C9	C12	1.533985
C10	H29	1.095211
C10	C13	1.525472
C10	C14	1.525505
C11	C15	1.534543
C11	H30	1.091040
C11	C16	1.509982
C13	H32	1.089325
C13	H34	1.090339
C13	H33	1.092286
C14	H36	1.092523
C14	H35	1.090196
C14	H37	1.088782
C15	H40	1.091778
C15	C20	1.505543
C15	H39	1.094184
C16	C19	1.388462
C16	C18	1.392869
C18	H41	1.085341
C18	C21	1.385149
C19	C22	1.385838
C19	H42	1.081745
C21	C24	1.385646
C21	H43	1.081083
C22	H44	1.081081
C22	C24	1.384751
C23	H45	1.093338
C23	C26	1.515473
C23	C25	1.517688
C25	H46	1.090941
C25	H48	1.088510
C25	H47	1.090481
C26	H51	1.089735
C26	H49	1.090662
C26	H50	1.089813
C27	H54	1.086598
C27	H52	1.090171
C27	H53	1.090327

Total SCF energy

	Value	Units
Total Energy	-1686.33471129	Eh
Nuclear Repulsion	2734.44985889	Eh
Electronic Energy	-4420.78457018	Eh
One Electron Energy	-7744.30400692	Eh
Two Electron Energy	3323.51943674	Eh
Potential Energy	-3366.73436763	Eh
Kinetic Energy	1680.39965633	Eh
Virial Ratio	2.00353193
Dispersion correction	-0.028093410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.59892	-41.51576	1.08315
y	4.97870	-3.85565	1.12305
z	-6.25945	6.32523	0.06579
μ [Debye]			3.96944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33471129	Eh
Final Single Point Energy	-1686.3628047
Nuclear Repulsion	2734.44985889	Eh
Dispersion correction	-0.028093410	Eh

Report data

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