valifenalate_CONF153_gas

Title:	valifenalate_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398653
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_CONF153_gas
Cl	-5.513854	1.428402	-0.174239
O	0.049615	-2.405020	-2.123410
O	2.907266	1.989564	-0.543195
O	-0.821804	-0.153501	3.473051
O	1.124783	1.510020	-1.847538
O	1.052585	0.087277	2.288968
N	0.627074	-1.443613	-0.163537
N	2.663135	-0.067924	-1.312579
C	2.072673	-1.124915	-2.103275
C	3.128451	-2.221253	-2.354152
C	-0.532043	-1.886861	0.564490
C	0.804906	-1.712732	-1.474871
C	2.739683	-3.154846	-3.494448
C	3.464824	-3.019203	-1.095826
C	-0.200351	-1.944286	2.068254
C	-1.771333	-1.040592	0.331613
C	2.142959	1.185116	-1.284094
C	-3.006460	-1.519760	0.757568
C	-1.716566	0.211106	-0.264025
C	0.093827	-0.569241	2.614336
C	-4.159913	-0.770414	0.609542
C	-2.864628	0.974995	-0.420637
C	2.429805	3.319431	-0.280890
C	-4.079015	0.482551	0.021500
C	3.647137	4.127388	0.122038
C	1.366819	3.298956	0.803509
C	-0.681495	1.170687	3.977254
H	1.764366	-0.716943	-3.069803
H	4.030930	-1.684712	-2.670609
H	-0.757941	-2.907795	0.244004
H	1.266069	-0.816215	0.299406
H	1.878881	-3.770439	-3.241754
H	3.572539	-3.818084	-3.731466
H	2.491673	-2.598738	-4.398646
H	4.303008	-3.689327	-1.287540
H	2.621729	-3.635880	-0.781219
H	3.745836	-2.391629	-0.247507
H	3.558169	-0.219098	-0.877413
H	-1.030979	-2.399382	2.604939
H	0.680673	-2.573926	2.213620
H	-3.079388	-2.503480	1.207750
H	-0.782704	0.601619	-0.643095
H	-5.113530	-1.157795	0.940349
H	-2.808494	1.943985	-0.896970
H	2.004618	3.731338	-1.199724
H	4.400098	4.133982	-0.665826
H	4.102877	3.730574	1.030158
H	3.358820	5.160172	0.316449
H	1.753203	2.860398	1.723769
H	1.043272	4.318181	1.018253
H	0.488628	2.732854	0.496549
H	-0.709742	1.904778	3.171988
H	-1.527512	1.327217	4.640007
H	0.247574	1.291883	4.534243

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	1.729656
O2	C12	1.212572
O3	C23	1.437122
O3	C17	1.334254
O4	C20	1.322351
O4	C27	1.423861
O5	C17	1.208186
O6	C20	1.206688
N7	C12	1.350424
N7	C11	1.438765
N7	H31	1.008097
N8	H38	1.006632
N8	C17	1.357020
N8	C9	1.446055
C9	C10	1.542583
C9	H28	1.093467
C9	C12	1.532205
C10	C14	1.527500
C10	C13	1.524143
C10	H29	1.096581
C11	C16	1.518632
C11	H30	1.093640
C11	C15	1.540981
C13	H33	1.090739
C13	H34	1.090110
C13	H32	1.088021
C14	H37	1.091999
C14	H35	1.090125
C14	H36	1.090907
C15	C20	1.508474
C15	H39	1.088617
C15	H40	1.092603
C16	C18	1.391610
C16	C19	1.387275
C18	C21	1.383432
C18	H41	1.084291
C19	H42	1.080876
C19	C22	1.387840
C21	H43	1.081149
C21	C24	1.386456
C22	H44	1.081196
C22	C24	1.383012
C23	C26	1.518644
C23	C25	1.515600
C23	H45	1.093027
C25	H48	1.089755
C25	H47	1.090799
C25	H46	1.089827
C26	H49	1.090185
C26	H51	1.088997
C26	H50	1.090696
C27	H54	1.089997
C27	H53	1.086042
C27	H52	1.090019

Total SCF energy

	Value	Units
Total Energy	-1686.33295409	Eh
Nuclear Repulsion	2867.37539365	Eh
Electronic Energy	-4553.70834775	Eh
One Electron Energy	-8010.44600576	Eh
Two Electron Energy	3456.73765802	Eh
Potential Energy	-3366.72508671	Eh
Kinetic Energy	1680.39213261	Eh
Virial Ratio	2.00353538
Dispersion correction	-0.032672414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.88650	-36.39623	1.49027
y	-2.64753	2.70007	0.05254
z	1.95424	-0.15125	1.80298
μ [Debye]			5.94715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33295409	Eh
Final Single Point Energy	-1686.36562651
Nuclear Repulsion	2867.37539365	Eh
Dispersion correction	-0.032672414	Eh

Report data

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