valifenalate_CONF460_gas

Title:	valifenalate_CONF460_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398603
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_CONF460_gas
Cl	-6.220426	-0.395385	-0.410925
O	0.541720	-0.562883	-1.603302
O	4.252852	1.734521	-2.790200
O	-1.757374	-2.642674	3.719011
O	4.323375	2.213273	-0.582230
O	-0.219818	-1.048354	3.460262
N	0.454211	-0.804215	0.630562
N	2.543356	1.162434	-1.517826
C	1.809038	0.999927	-0.292810
C	1.050734	2.292411	0.098057
C	-0.471054	-1.910451	0.562145
C	0.877006	-0.191832	-0.495909
C	0.585220	2.294755	1.548975
C	-0.096166	2.607888	-0.853653
C	-0.369529	-2.789489	1.818802
C	-1.901712	-1.486177	0.303231
C	3.760509	1.744551	-1.544845
C	-2.473237	-0.390911	0.940648
C	-2.689836	-2.229834	-0.565084
C	-0.760190	-2.057522	3.078488
C	-3.799169	-0.051150	0.726387
C	-4.017743	-1.906105	-0.789878
C	5.570045	2.260842	-2.994822
C	-4.567041	-0.815326	-0.137000
C	5.645980	2.654091	-4.456826
C	6.616858	1.226520	-2.620607
C	-2.226073	-2.009122	4.905334
H	2.516407	0.771858	0.512277
H	1.802795	3.080849	0.008425
H	-0.161668	-2.539451	-0.276134
H	0.731526	-0.461263	1.537077
H	-0.237855	1.602694	1.726631
H	0.226749	3.286475	1.825846
H	1.394275	2.041534	2.237062
H	0.228085	2.603378	-1.894127
H	-0.500911	3.598437	-0.642649
H	-0.916335	1.893443	-0.757114
H	2.157758	0.744526	-2.350633
H	-0.994805	-3.669976	1.679356
H	0.663882	-3.130027	1.929970
H	-1.884130	0.221940	1.610237
H	-2.258830	-3.072379	-1.092643
H	-4.229879	0.806572	1.224180
H	-4.616184	-2.489251	-1.475819
H	5.701471	3.148418	-2.370636
H	6.621968	3.087975	-4.674407
H	4.887160	3.394434	-4.709458
H	5.511173	1.789904	-5.108751
H	6.496816	0.316929	-3.211330
H	7.615779	1.620073	-2.812448
H	6.562060	0.967897	-1.564387
H	-3.026734	-2.638874	5.281818
H	-1.439552	-1.927692	5.655314
H	-2.615350	-1.013253	4.693770

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	1.727735
O2	C12	1.215078
O3	C17	1.339183
O3	C23	1.433137
O4	C27	1.424229
O4	C20	1.321760
O5	C17	1.209606
O6	C20	1.206720
N7	C12	1.350076
N7	H31	1.008112
N7	C11	1.443799
N8	C9	1.437462
N8	H38	1.008415
N8	C17	1.349463
C9	C12	1.526507
C9	H28	1.095697
C9	C10	1.548650
C10	C13	1.523769
C10	H29	1.093281
C10	C14	1.523370
C11	C16	1.514539
C11	H30	1.092736
C11	C15	1.536946
C13	H34	1.091858
C13	H32	1.089937
C13	H33	1.090260
C14	H35	1.089837
C14	H37	1.091984
C14	H36	1.090655
C15	H39	1.088886
C15	C20	1.508377
C15	H40	1.093738
C16	C18	1.390161
C16	C19	1.388573
C18	H41	1.082120
C18	C21	1.385439
C19	H42	1.083497
C19	C22	1.385161
C21	C24	1.385290
C21	H43	1.081201
C22	H44	1.081067
C22	C24	1.384838
C23	C25	1.515872
C23	H45	1.093011
C23	C26	1.518445
C25	H46	1.090023
C25	H47	1.089834
C25	H48	1.090870
C26	H51	1.088802
C26	H50	1.090656
C26	H49	1.091201
C27	H53	1.089824
C27	H52	1.085995
C27	H54	1.089978

Total SCF energy

	Value	Units
Total Energy	-1686.33489569	Eh
Nuclear Repulsion	2721.76389529	Eh
Electronic Energy	-4408.09879099	Eh
One Electron Energy	-7718.92432709	Eh
Two Electron Energy	3310.82553610	Eh
Potential Energy	-3366.74071576	Eh
Kinetic Energy	1680.40582007	Eh
Virial Ratio	2.00352836
Dispersion correction	-0.029822567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.03506	-37.36034	-0.32529
y	13.50432	-14.52948	-1.02515
z	-2.00975	2.97243	0.96268
μ [Debye]			3.66892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33489569	Eh
Final Single Point Energy	-1686.36471826
Nuclear Repulsion	2721.76389529	Eh
Dispersion correction	-0.029822567	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License