valifenalate_CONF129_gas

Title:	valifenalate_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398660
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_CONF129_gas
Cl	-5.562433	1.365545	-0.157198
O	0.011780	-2.640438	-1.933286
O	3.081822	1.776235	-0.442934
O	-0.899742	-0.180468	3.637280
O	1.244745	1.510928	-1.741288
O	0.880518	0.133668	2.332325
N	0.554717	-1.537657	-0.036357
N	2.610051	-0.227064	-1.233825
C	1.918711	-1.204788	-2.037793
C	2.881120	-2.276200	-2.574239
C	-0.604784	-1.951611	0.707341
C	0.727708	-1.866423	-1.334332
C	3.532101	-3.099266	-1.465637
C	3.928837	-1.664059	-3.497088
C	-0.285878	-1.957681	2.213492
C	-1.837269	-1.107320	0.437396
C	2.227522	1.076669	-1.188041
C	-1.762990	0.153264	-0.138942
C	-3.084775	-1.592522	0.817029
C	-0.023807	-0.562977	2.723978
C	-2.906528	0.917205	-0.324556
C	-4.233512	-0.842390	0.640273
C	2.825671	3.159487	-0.141321
C	-4.134569	0.417667	0.070531
C	1.542583	3.361583	0.647879
C	2.918826	4.048842	-1.369015
C	-0.773474	1.146146	4.138723
H	1.484557	-0.686932	-2.897493
H	2.258698	-2.951042	-3.165669
H	-0.831826	-2.981394	0.419710
H	1.155169	-0.840984	0.375788
H	2.794991	-3.558165	-0.806240
H	4.214181	-2.509676	-0.846750
H	4.127813	-3.905077	-1.894922
H	3.465530	-1.096620	-4.305261
H	4.542274	-2.443312	-3.950542
H	4.601740	-0.988775	-2.965499
H	3.458456	-0.488731	-0.759973
H	-1.112100	-2.412871	2.757160
H	0.605226	-2.566401	2.386354
H	-0.816234	0.553376	-0.476297
H	-3.169525	-2.582350	1.251439
H	-2.836242	1.893448	-0.783861
H	-5.197152	-1.234960	0.933739
H	3.665455	3.397629	0.514727
H	0.656537	3.269893	0.023481
H	1.548280	4.364243	1.077715
H	1.467007	2.647929	1.468294
H	2.074437	3.911368	-2.040582
H	2.933291	5.092545	-1.051989
H	3.839668	3.863151	-1.922611
H	0.187027	1.298712	4.630905
H	-0.883694	1.881921	3.342256
H	-1.576337	1.268976	4.859662

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	1.728910
O2	C12	1.212600
O3	C23	1.438739
O3	C17	1.332068
O4	C20	1.322004
O4	C27	1.423831
O5	C17	1.208517
O6	C20	1.206860
N7	H31	1.007849
N7	C11	1.438363
N7	C12	1.350093
N8	C17	1.359465
N8	C9	1.442311
N8	H38	1.006378
C9	C10	1.536857
C9	H28	1.093503
C9	C12	1.533332
C10	C13	1.526503
C10	C14	1.524493
C10	H29	1.092067
C11	C15	1.539555
C11	C16	1.518129
C11	H30	1.093038
C13	H33	1.093559
C13	H34	1.090179
C13	H32	1.090286
C14	H37	1.091510
C14	H36	1.090486
C14	H35	1.090772
C15	C20	1.508137
C15	H39	1.088768
C15	H40	1.092926
C16	C19	1.391335
C16	C18	1.388076
C18	H41	1.081779
C18	C21	1.387709
C19	H42	1.084276
C19	C22	1.383307
C21	C24	1.383371
C21	H43	1.081181
C22	H44	1.081127
C22	C24	1.386412
C23	H45	1.091947
C23	C25	1.519867
C23	C26	1.518836
C25	H47	1.090926
C25	H48	1.089997
C25	H46	1.087822
C26	H50	1.090885
C26	H51	1.090367
C26	H49	1.087609
C27	H52	1.089992
C27	H54	1.086015
C27	H53	1.089896

Total SCF energy

	Value	Units
Total Energy	-1686.33188504	Eh
Nuclear Repulsion	2853.15111205	Eh
Electronic Energy	-4539.48299709	Eh
One Electron Energy	-7982.00752608	Eh
Two Electron Energy	3442.52452899	Eh
Potential Energy	-3366.72836514	Eh
Kinetic Energy	1680.39648010	Eh
Virial Ratio	2.00353215
Dispersion correction	-0.032018750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.18482	-37.81923	1.36559
y	0.87034	-0.77253	0.09781
z	-2.29026	4.06375	1.77349
μ [Debye]			5.69480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33188504	Eh
Final Single Point Energy	-1686.36390379
Nuclear Repulsion	2853.15111205	Eh
Dispersion correction	-0.032018750	Eh

Report data

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