valifenalate_CONF585_gas

Title:	valifenalate_CONF585_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398595
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_CONF585_gas
Cl	-4.790228	2.647373	0.248793
O	0.219584	-2.650610	-2.050990
O	2.125638	2.191559	-1.193907
O	-0.345496	-1.687008	4.092286
O	0.756986	0.967740	-2.514794
O	0.873196	-0.600186	2.574608
N	0.475674	-1.456638	-0.142510
N	2.452621	0.011604	-1.358333
C	2.204847	-1.324787	-1.845571
C	3.365722	-2.240570	-1.412569
C	-0.764838	-1.849118	0.481812
C	0.852536	-1.869491	-1.372396
C	4.668873	-1.801419	-2.079667
C	3.101491	-3.709315	-1.727485
C	-0.507537	-2.443857	1.868055
C	-1.782001	-0.718783	0.466832
C	1.692649	1.062396	-1.758452
C	-2.563522	-0.384057	1.566366
C	-1.974486	-0.003538	-0.714046
C	0.085493	-1.465686	2.853872
C	-3.491619	0.646534	1.506983
C	-2.898922	1.022893	-0.789940
C	1.341601	3.381695	-1.382133
C	-3.649682	1.350781	0.328478
C	2.282252	4.547410	-1.154070
C	0.166486	3.389709	-0.421799
C	0.161414	-0.831146	5.111059
H	2.152917	-1.323326	-2.938690
H	3.476856	-2.143267	-0.324645
H	-1.166230	-2.657316	-0.134855
H	1.017080	-0.747280	0.325585
H	5.499428	-2.419863	-1.738599
H	4.934194	-0.763827	-1.875481
H	4.599514	-1.912017	-3.163485
H	3.987842	-4.299905	-1.493831
H	2.872985	-3.853106	-2.784067
H	2.272589	-4.122527	-1.156667
H	3.236936	0.185694	-0.752570
H	-1.416682	-2.889329	2.272783
H	0.205739	-3.265358	1.751633
H	-2.473707	-0.917958	2.503070
H	-1.392889	-0.236063	-1.595399
H	-4.084097	0.896245	2.376134
H	-3.027958	1.566828	-1.715440
H	0.972527	3.404076	-2.410463
H	2.679388	4.544310	-0.138126
H	1.748692	5.486410	-1.300127
H	3.120187	4.527449	-1.850687
H	-0.500633	2.545440	-0.588131
H	0.506106	3.362490	0.614748
H	-0.418441	4.299940	-0.558756
H	1.244352	-0.913962	5.203167
H	-0.094411	0.211011	4.919867
H	-0.307626	-1.157224	6.035007

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	1.728683
O2	C12	1.212957
O3	C23	1.437556
O3	C17	1.334616
O4	C27	1.423852
O4	C20	1.329814
O5	C17	1.206846
O6	C20	1.203144
N7	C11	1.443152
N7	C12	1.350960
N7	H31	1.007682
N8	C17	1.357135
N8	H38	1.006184
N8	C9	1.443861
C9	H28	1.094353
C9	C10	1.540708
C9	C12	1.532756
C10	C14	1.525189
C10	H29	1.097906
C10	C13	1.528423
C11	C15	1.530225
C11	C16	1.520691
C11	H30	1.092967
C13	H33	1.090268
C13	H34	1.091652
C13	H32	1.090239
C14	H37	1.087959
C14	H35	1.090417
C14	H36	1.090530
C15	H39	1.090319
C15	C20	1.510079
C15	H40	1.094157
C16	C18	1.389889
C16	C19	1.393951
C18	C21	1.388167
C18	H41	1.081911
C19	H42	1.081252
C19	C22	1.383439
C21	C24	1.381963
C21	H43	1.081115
C22	H44	1.081233
C22	C24	1.386366
C23	H45	1.092785
C23	C25	1.515166
C23	C26	1.517630
C25	H46	1.090811
C25	H47	1.089835
C25	H48	1.089866
C26	H50	1.091106
C26	H51	1.090604
C26	H49	1.088809
C27	H54	1.086280
C27	H53	1.089996
C27	H52	1.089999

Total SCF energy

	Value	Units
Total Energy	-1686.33208359	Eh
Nuclear Repulsion	2843.47976265	Eh
Electronic Energy	-4529.81184624	Eh
One Electron Energy	-7962.59438766	Eh
Two Electron Energy	3432.78254142	Eh
Potential Energy	-3366.72205483	Eh
Kinetic Energy	1680.38997124	Eh
Virial Ratio	2.00353615
Dispersion correction	-0.031345909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.11632	-33.76528	1.35104
y	-6.23879	6.25546	0.01667
z	-0.57875	2.55438	1.97563
μ [Debye]			6.08372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33208359	Eh
Final Single Point Energy	-1686.3634295
Nuclear Repulsion	2843.47976265	Eh
Dispersion correction	-0.031345909	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License