valifenalate_CONF69_gas

Title:	valifenalate_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398594
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_CONF69_gas
Cl	-5.903988	1.681568	0.016501
O	1.285139	-3.239471	-0.397020
O	3.032969	1.616940	-0.298866
O	-0.687465	0.230546	3.126804
O	1.215397	1.196064	-1.567388
O	1.012497	0.269770	1.682819
N	0.027860	-1.384406	-0.660028
N	2.799822	-0.390270	-1.177502
C	2.122066	-1.477440	-1.853436
C	3.123246	-2.460623	-2.473800
C	-0.947667	-1.725960	0.344558
C	1.117599	-2.144833	-0.897858
C	4.200141	-2.950914	-1.508312
C	3.764863	-1.840166	-3.711026
C	-0.381226	-1.679137	1.784438
C	-2.174232	-0.852598	0.222618
C	2.254961	0.841799	-1.045637
C	-3.432628	-1.417118	0.392763
C	-2.092691	0.518634	-0.007552
C	0.075080	-0.302284	2.176778
C	-4.583827	-0.648671	0.338787
C	-3.235464	1.299997	-0.070441
C	2.539008	2.903669	0.100491
C	-4.476900	0.711802	0.104048
C	2.878314	3.943702	-0.950921
C	3.172734	3.199100	1.444755
C	-0.379964	1.556235	3.532000
H	1.548110	-1.031382	-2.670792
H	2.540942	-3.330583	-2.789704
H	-1.249272	-2.764100	0.181948
H	-0.002889	-0.468033	-1.083868
H	4.792102	-3.733250	-1.984217
H	3.779332	-3.367890	-0.596433
H	4.903557	-2.156435	-1.245538
H	4.459697	-2.538687	-4.178694
H	4.324937	-0.938392	-3.458042
H	3.019414	-1.568202	-4.460071
H	3.531970	-0.631875	-0.529507
H	-1.149307	-2.039298	2.468762
H	0.467973	-2.361685	1.841295
H	-3.522575	-2.482812	0.566278
H	-1.136204	1.008287	-0.150299
H	-5.554671	-1.106222	0.468708
H	-3.158051	2.361447	-0.260809
H	1.454733	2.845020	0.219500
H	2.402192	3.716440	-1.903534
H	3.956430	4.008131	-1.105571
H	2.528488	4.925948	-0.631028
H	4.260326	3.244884	1.372125
H	2.823964	4.162920	1.816492
H	2.905089	2.435546	2.174086
H	-1.104848	1.810588	4.300094
H	0.627259	1.630802	3.943317
H	-0.471698	2.259041	2.702815

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	1.727626
O2	C12	1.215377
O3	C23	1.434976
O3	C17	1.328084
O4	C20	1.329636
O4	C27	1.419927
O5	C17	1.215903
O6	C20	1.204156
N7	C11	1.441355
N7	H31	1.010112
N7	C12	1.349942
N8	C17	1.353608
N8	C9	1.448509
N8	H38	1.007130
C9	C10	1.534230
C9	H28	1.093830
C9	C12	1.538667
C10	C13	1.527172
C10	C14	1.525571
C10	H29	1.093482
C11	C15	1.547999
C11	C16	1.510660
C11	H30	1.093226
C13	H34	1.093179
C13	H32	1.090391
C13	H33	1.087416
C14	H36	1.091275
C14	H35	1.090614
C14	H37	1.091204
C15	C20	1.502621
C15	H39	1.089937
C15	H40	1.090983
C16	C18	1.389674
C16	C19	1.392804
C18	H41	1.083467
C18	C21	1.385165
C19	H42	1.083976
C19	C22	1.385790
C21	H43	1.081097
C21	C24	1.384710
C22	C24	1.384768
C22	H44	1.081161
C23	H45	1.092362
C23	C26	1.515234
C23	C25	1.517321
C25	H47	1.091055
C25	H46	1.088950
C25	H48	1.090650
C26	H51	1.089299
C26	H49	1.090976
C26	H50	1.090311
C27	H53	1.090523
C27	H52	1.086334
C27	H54	1.090825

Total SCF energy

	Value	Units
Total Energy	-1686.33318294	Eh
Nuclear Repulsion	2852.35161103	Eh
Electronic Energy	-4538.68479397	Eh
One Electron Energy	-7980.38147561	Eh
Two Electron Energy	3441.69668164	Eh
Potential Energy	-3366.71578895	Eh
Kinetic Energy	1680.38260601	Eh
Virial Ratio	2.00354120
Dispersion correction	-0.032154600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.48478	-42.23749	0.24729
y	0.80848	-0.28831	0.52017
z	-3.80940	4.57172	0.76232
μ [Debye]			2.42852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33318294	Eh
Final Single Point Energy	-1686.36533754
Nuclear Repulsion	2852.35161103	Eh
Dispersion correction	-0.032154600	Eh

Report data

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