valifenalate_CONF240_gas

Title:	valifenalate_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398629
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_CONF240_gas
Cl	-6.067841	1.021040	-0.559997
O	1.955094	-2.321560	0.017247
O	3.526664	2.083070	-0.960425
O	-0.497193	0.431170	3.850817
O	1.490813	1.617008	-1.815834
O	-1.309666	-1.560992	3.252774
N	0.268232	-0.971910	-0.654959
N	3.096682	0.019686	-1.624625
C	2.251967	-1.084672	-2.032469
C	3.067555	-2.209392	-2.667768
C	-0.542321	-1.099606	0.541231
C	1.477713	-1.550425	-0.791717
C	3.884116	-1.692213	-3.848430
C	2.144208	-3.337780	-3.115819
C	0.099647	-0.360660	1.722801
C	-1.928502	-0.571477	0.259708
C	2.605349	1.274016	-1.486130
C	-3.051290	-1.344945	0.522784
C	-2.110304	0.713699	-0.245780
C	-0.659577	-0.582750	3.003891
C	-4.326945	-0.860944	0.279262
C	-3.378155	1.209485	-0.501053
C	3.142221	3.433967	-0.657933
C	-4.481901	0.414494	-0.237423
C	4.422534	4.243320	-0.625493
C	2.394153	3.479752	0.662658
C	-1.130281	0.313986	5.117961
H	1.559262	-0.702591	-2.787729
H	3.747504	-2.610660	-1.908775
H	-0.607880	-2.158845	0.795390
H	0.011715	-0.264962	-1.325201
H	4.590250	-0.913511	-3.563129
H	3.235591	-1.277948	-4.623651
H	4.455497	-2.504131	-4.299167
H	1.413637	-2.982038	-3.846230
H	1.603462	-3.784807	-2.282978
H	2.718621	-4.132313	-3.592467
H	3.966431	-0.201064	-1.166016
H	1.114120	-0.742009	1.873038
H	0.189306	0.706641	1.511078
H	-2.931913	-2.338332	0.934148
H	-1.256607	1.351305	-0.451941
H	-5.193338	-1.472554	0.489190
H	-3.505859	2.206065	-0.899967
H	2.495765	3.807121	-1.455802
H	4.945322	4.198498	-1.580477
H	5.099058	3.889341	0.153507
H	4.193089	5.288429	-0.418819
H	3.008104	3.089534	1.475706
H	2.129824	4.508925	0.907003
H	1.468398	2.907069	0.620427
H	-2.211980	0.220890	5.019402
H	-0.756917	-0.544078	5.677842
H	-0.893410	1.227756	5.656277

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	1.728340
O2	C12	1.215304
O3	C23	1.436740
O3	C17	1.334075
O4	C27	1.421333
O4	C20	1.331047
O5	C17	1.211833
O6	C20	1.200631
N7	C12	1.347675
N7	C11	1.450577
N7	H31	1.007373
N8	C17	1.354228
N8	H38	1.007728
N8	C9	1.448961
C9	C12	1.534881
C9	H28	1.093729
C9	C10	1.527673
C10	H29	1.095179
C10	C13	1.525847
C10	C14	1.525313
C11	C15	1.534364
C11	H30	1.091275
C11	C16	1.509859
C13	H32	1.089219
C13	H34	1.090344
C13	H33	1.092322
C14	H37	1.090150
C14	H36	1.088974
C14	H35	1.092605
C15	H40	1.091786
C15	C20	1.505635
C15	H39	1.094145
C16	C18	1.388566
C16	C19	1.392928
C18	C21	1.385949
C18	H41	1.081799
C19	H42	1.085284
C19	C22	1.385068
C21	H43	1.081098
C21	C24	1.384817
C22	C24	1.385556
C22	H44	1.081024
C23	C25	1.515027
C23	H45	1.092586
C23	C26	1.518441
C25	H48	1.089776
C25	H47	1.090792
C25	H46	1.089638
C26	H49	1.090987
C26	H50	1.090308
C26	H51	1.089390
C27	H54	1.086677
C27	H52	1.090162
C27	H53	1.090478

Total SCF energy

	Value	Units
Total Energy	-1686.33452763	Eh
Nuclear Repulsion	2749.36260989	Eh
Electronic Energy	-4435.69713753	Eh
One Electron Energy	-7774.05412930	Eh
Two Electron Energy	3338.35699177	Eh
Potential Energy	-3366.73473953	Eh
Kinetic Energy	1680.40021189	Eh
Virial Ratio	2.00353149
Dispersion correction	-0.028799055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.92190	-39.87921	1.04269
y	2.66812	-1.58144	1.08668
z	-5.26905	5.33065	0.06160
μ [Debye]			3.83120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33452763	Eh
Final Single Point Energy	-1686.36332669
Nuclear Repulsion	2749.36260989	Eh
Dispersion correction	-0.028799055	Eh

Report data

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