valifenalate_CONF175_gas

Title:	valifenalate_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398645
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_CONF175_gas
Cl	-3.213644	4.006634	0.832560
O	1.380919	-0.364621	1.647206
O	0.851276	2.300570	-2.074076
O	0.106317	-4.289527	2.932999
O	0.534960	0.116318	-2.548633
O	-0.693707	-4.413812	0.853677
N	0.265273	-1.552463	0.074373
N	2.098705	0.798201	-1.042048
C	2.381123	-0.528069	-0.529165
C	3.794140	-0.620598	0.044090
C	-1.017751	-1.605255	0.761274
C	1.308750	-0.824548	0.524362
C	4.837661	-0.238490	-1.000115
C	4.051568	-2.030728	0.566821
C	-0.922026	-2.356756	2.082743
C	-1.617823	-0.216122	0.853499
C	1.100888	0.998883	-1.942603
C	-1.583879	0.561279	2.003511
C	-2.170246	0.335988	-0.299354
C	-0.496115	-3.787187	1.858437
C	-2.085265	1.854797	2.008154
C	-2.671024	1.625663	-0.314082
C	-0.189744	2.708435	-2.974596
C	-2.617419	2.382790	0.845603
C	0.326547	2.743381	-4.401101
C	-0.656855	4.066330	-2.491618
C	0.522525	-5.646390	2.857018
H	2.305592	-1.226747	-1.366921
H	3.864810	0.070896	0.890341
H	-1.662004	-2.195539	0.107080
H	0.249820	-1.765581	-0.909466
H	5.840762	-0.300287	-0.576816
H	4.699952	0.774588	-1.375282
H	4.801281	-0.913936	-1.857738
H	3.365499	-2.306700	1.366886
H	5.062715	-2.111175	0.966508
H	3.957447	-2.770066	-0.232177
H	2.336276	1.573312	-0.441807
H	-0.243856	-1.869977	2.780523
H	-1.909187	-2.374320	2.556779
H	-1.148497	0.174520	2.913866
H	-2.200398	-0.245551	-1.213078
H	-2.045591	2.451302	2.908928
H	-3.098813	2.038938	-1.217306
H	-1.014109	1.993880	-2.905905
H	1.168649	3.430642	-4.496086
H	-0.461073	3.086582	-5.072764
H	0.640958	1.756787	-4.737476
H	-1.026630	4.023434	-1.467340
H	0.147903	4.801603	-2.535085
H	-1.468863	4.424682	-3.124552
H	1.252410	-5.797995	2.061324
H	0.980803	-5.872975	3.815786
H	-0.319137	-6.318685	2.688250

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	1.729891
O2	C12	1.215533
O3	C17	1.331909
O3	C23	1.435623
O4	C20	1.330396
O4	C27	1.421295
O5	C17	1.210978
O6	C20	1.200518
N7	H31	1.006776
N7	C12	1.349516
N7	C11	1.456287
N8	H38	1.008725
N8	C17	1.359011
N8	C9	1.449759
C9	C12	1.532254
C9	C10	1.527678
C9	H28	1.093477
C10	C14	1.525773
C10	H29	1.095125
C10	C13	1.524896
C11	C16	1.516009
C11	H30	1.091543
C11	C15	1.523219
C13	H33	1.089055
C13	H32	1.090510
C13	H34	1.092277
C14	H35	1.089475
C14	H36	1.090248
C14	H37	1.092647
C15	C20	1.509254
C15	H40	1.095219
C15	H39	1.088010
C16	C18	1.388536
C16	C19	1.392504
C18	C21	1.387299
C18	H41	1.080688
C19	H42	1.083507
C19	C22	1.383567
C21	C24	1.383289
C21	H43	1.081104
C22	C24	1.385996
C22	H44	1.081487
C23	C26	1.515038
C23	H45	1.093108
C23	C25	1.517463
C25	H48	1.088747
C25	H46	1.091094
C25	H47	1.090534
C26	H49	1.089825
C26	H51	1.090128
C26	H50	1.090941
C27	H52	1.090342
C27	H53	1.086552
C27	H54	1.090348

Total SCF energy

	Value	Units
Total Energy	-1686.33169310	Eh
Nuclear Repulsion	2848.49819977	Eh
Electronic Energy	-4534.82989286	Eh
One Electron Energy	-7972.71338374	Eh
Two Electron Energy	3437.88349087	Eh
Potential Energy	-3366.74484031	Eh
Kinetic Energy	1680.41314721	Eh
Virial Ratio	2.00352208
Dispersion correction	-0.032181054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.59148	-26.16337	0.42811
y	-11.37304	11.09951	-0.27353
z	-12.37456	12.42582	0.05127
μ [Debye]			1.29788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.3316931	Eh
Final Single Point Energy	-1686.36387415
Nuclear Repulsion	2848.49819977	Eh
Dispersion correction	-0.032181054	Eh

Report data

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