valifenalate_CONF105_gas

Title:	valifenalate_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398665
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_CONF105_gas
Cl	-6.453985	-2.299250	-0.489944
O	0.226558	-2.027082	-0.301324
O	4.141705	0.268370	0.593675
O	0.121821	3.424673	1.334338
O	2.584975	1.588153	-0.373312
O	0.746425	1.641666	2.533775
N	-0.203468	0.190236	-0.340924
N	2.823796	-0.597098	-0.953336
C	1.599625	-0.660062	-1.728426
C	1.674344	-1.729963	-2.816414
C	-1.106585	0.147523	0.789997
C	0.459059	-0.920883	-0.739107
C	2.859336	-1.482340	-3.743231
C	0.370885	-1.759382	-3.609847
C	-1.320932	1.569587	1.309354
C	-2.430455	-0.489470	0.439114
C	3.137093	0.516948	-0.242302
C	-3.032233	-1.372468	1.324295
C	-3.091568	-0.177670	-0.742469
C	-0.030863	2.191252	1.802359
C	-4.270522	-1.930378	1.050364
C	-4.328910	-0.727318	-1.034454
C	4.514373	1.282573	1.542569
C	-4.912656	-1.602327	-0.131724
C	5.426411	2.311114	0.900202
C	5.187131	0.552747	2.688100
C	1.310346	4.117083	1.701113
H	1.472028	0.310344	-2.216067
H	1.795318	-2.703548	-2.329883
H	-0.643370	-0.441112	1.587334
H	0.173764	1.079952	-0.627500
H	3.810514	-1.478669	-3.212707
H	2.763938	-0.520970	-4.253022
H	2.911299	-2.255454	-4.510418
H	0.181976	-0.796479	-4.090786
H	-0.488864	-2.003171	-2.986472
H	0.421169	-2.510694	-4.398093
H	3.186824	-1.474262	-0.613362
H	-1.789494	2.193077	0.545429
H	-2.018479	1.528500	2.149433
H	-2.521560	-1.645054	2.239871
H	-2.630973	0.492215	-1.458237
H	-4.725446	-2.624410	1.743270
H	-4.834023	-0.482126	-1.958435
H	3.606415	1.766323	1.911435
H	4.932374	2.837374	0.085205
H	6.332603	1.842181	0.513878
H	5.726964	3.052185	1.641801
H	6.092652	0.041631	2.358529
H	5.468288	1.264670	3.463768
H	4.518965	-0.181314	3.136926
H	2.187256	3.628047	1.279848
H	1.214382	5.114832	1.281282
H	1.417827	4.187467	2.783492

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	1.729080
O2	C12	1.212183
O3	C17	1.330374
O3	C23	1.438016
O4	C20	1.328037
O4	C27	1.423568
O5	C17	1.212220
O6	C20	1.200496
N7	C11	1.447904
N7	H31	1.007980
N7	C12	1.353542
N8	C17	1.358243
N8	C9	1.450284
N8	H38	1.008359
C9	H28	1.093509
C9	C10	1.527740
C9	C12	1.532211
C10	C13	1.524635
C10	H29	1.095087
C10	C14	1.526239
C11	C16	1.510467
C11	H30	1.093986
C11	C15	1.529033
C13	H32	1.089132
C13	H34	1.090404
C13	H33	1.092346
C14	H37	1.090105
C14	H35	1.092781
C14	H36	1.089586
C15	C20	1.514529
C15	H40	1.092700
C15	H39	1.091729
C16	C19	1.389398
C16	C18	1.387576
C18	H41	1.083222
C18	C21	1.385518
C19	H42	1.083152
C19	C22	1.385057
C21	C24	1.384661
C21	H43	1.081090
C22	C24	1.386117
C22	H44	1.081203
C23	C25	1.517348
C23	H45	1.092915
C23	C26	1.515748
C25	H48	1.090636
C25	H46	1.088688
C25	H47	1.091022
C26	H50	1.089745
C26	H49	1.090791
C26	H51	1.089374
C27	H53	1.086725
C27	H54	1.089977
C27	H52	1.088849

Total SCF energy

	Value	Units
Total Energy	-1686.33381479	Eh
Nuclear Repulsion	2784.67917098	Eh
Electronic Energy	-4471.01298577	Eh
One Electron Energy	-7844.99069576	Eh
Two Electron Energy	3373.97770999	Eh
Potential Energy	-3366.73337768	Eh
Kinetic Energy	1680.39956290	Eh
Virial Ratio	2.00353145
Dispersion correction	-0.030506152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.20724	-44.21017	0.99706
y	12.77881	-11.56802	1.21079
z	-5.11432	5.06293	-0.05139
μ [Debye]			3.98892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33381479	Eh
Final Single Point Energy	-1686.36432094
Nuclear Repulsion	2784.67917098	Eh
Dispersion correction	-0.030506152	Eh

Report data

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