valifenalate_CONF190_gas

Title:	valifenalate_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398639
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_CONF190_gas
Cl	-5.904108	1.058751	-0.005988
O	2.082075	-2.460092	0.097784
O	3.240765	2.104320	-1.072023
O	-0.920840	-1.489174	3.465769
O	1.290658	1.399395	-1.962798
O	-0.560950	0.700398	3.720021
N	0.362385	-1.138777	-0.544504
N	3.027438	-0.026965	-1.613653
C	2.309437	-1.235236	-1.973101
C	3.246816	-2.299187	-2.541375
C	-0.372591	-1.202298	0.703998
C	1.574454	-1.707671	-0.709798
C	4.055912	-1.753148	-3.713794
C	2.444300	-3.521889	-2.976477
C	0.368030	-0.429830	1.812737
C	-1.759878	-0.645984	0.496389
C	2.420049	1.183238	-1.575846
C	-1.943350	0.654260	0.032655
C	-2.881772	-1.405585	0.799970
C	-0.415104	-0.310969	3.093407
C	-3.212727	1.182359	-0.129403
C	-4.159601	-0.889661	0.649446
C	2.739627	3.443169	-0.911026
C	-4.316459	0.405274	0.184567
C	3.955541	4.346557	-0.880091
C	1.909914	3.548974	0.356039
C	-1.708267	-1.497975	4.648730
H	1.588360	-0.964514	-2.749333
H	3.933385	-2.609586	-1.746850
H	-0.447669	-2.249725	1.000960
H	0.073608	-0.450374	-1.222955
H	4.707773	-2.529083	-4.116283
H	4.685604	-0.909336	-3.434812
H	3.402558	-1.421173	-4.523577
H	1.903669	-3.977019	-2.148321
H	3.105842	-4.283907	-3.388871
H	1.723677	-3.260368	-3.754695
H	3.900192	-0.132403	-1.120537
H	1.312753	-0.938260	2.023329
H	0.606063	0.578999	1.473449
H	-1.090065	1.276312	-0.214349
H	-2.759899	-2.418023	1.163313
H	-3.342304	2.192258	-0.492194
H	-5.025385	-1.490926	0.889952
H	2.119244	3.694386	-1.774742
H	4.543562	4.254149	-1.793022
H	4.600646	4.117489	-0.030791
H	3.640449	5.385968	-0.789917
H	1.557782	4.572726	0.485524
H	1.030703	2.906830	0.320048
H	2.497933	3.284540	1.236122
H	-1.133270	-1.177723	5.518100
H	-2.581805	-0.852693	4.550915
H	-2.030247	-2.526711	4.787426

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	1.727418
O2	C12	1.214910
O3	C23	1.438602
O3	C17	1.332593
O4	C27	1.421097
O4	C20	1.335136
O5	C17	1.213252
O6	C20	1.198657
N7	C11	1.450166
N7	H31	1.008755
N7	C12	1.349101
N8	C17	1.354600
N8	H38	1.007958
N8	C9	1.450740
C9	H28	1.093517
C9	C10	1.527615
C9	C12	1.536011
C10	H29	1.094986
C10	C14	1.525892
C10	C13	1.525569
C11	C16	1.509024
C11	H30	1.091296
C11	C15	1.540951
C13	H33	1.089202
C13	H34	1.092166
C13	H32	1.090411
C14	H37	1.092389
C14	H36	1.090128
C14	H35	1.088700
C15	H40	1.090648
C15	C20	1.505836
C15	H39	1.093321
C16	C18	1.392604
C16	C19	1.388453
C18	H41	1.084461
C18	C21	1.384366
C19	H42	1.082544
C19	C22	1.386247
C21	H43	1.080881
C21	C24	1.385880
C22	H44	1.081177
C22	C24	1.384765
C23	C26	1.518246
C23	C25	1.515095
C23	H45	1.092699
C25	H48	1.089858
C25	H47	1.090845
C25	H46	1.089840
C26	H49	1.090335
C26	H51	1.090980
C26	H50	1.089338
C27	H52	1.090407
C27	H53	1.090424
C27	H54	1.086833

Total SCF energy

	Value	Units
Total Energy	-1686.33284914	Eh
Nuclear Repulsion	2775.93295738	Eh
Electronic Energy	-4462.26580652	Eh
One Electron Energy	-7826.98683100	Eh
Two Electron Energy	3364.72102448	Eh
Potential Energy	-3366.72329818	Eh
Kinetic Energy	1680.39044904	Eh
Virial Ratio	2.00353632
Dispersion correction	-0.030109764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.28127	-37.62120	0.66007
y	-1.33860	1.31433	-0.02426
z	-8.94133	8.60681	-0.33453
μ [Debye]			1.88195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33284914	Eh
Final Single Point Energy	-1686.3629589
Nuclear Repulsion	2775.93295738	Eh
Dispersion correction	-0.030109764	Eh

Report data

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