valifenalate_CONF44_gas

Title:	valifenalate_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398609
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_CONF44_gas
Cl	-6.664205	0.142139	-1.154649
O	1.159926	-2.346668	0.541066
O	3.376994	1.907863	-0.252477
O	0.707866	-0.961207	3.389925
O	1.419677	1.640974	-1.338270
O	1.807970	0.508296	2.113913
N	-0.167883	-0.677117	-0.220635
N	2.806109	-0.115685	-0.924780
C	1.892500	-1.128239	-1.412053
C	2.645510	-2.354199	-1.930466
C	-1.061027	-0.645758	0.918433
C	0.926466	-1.471474	-0.270088
C	3.656285	-1.957814	-3.001745
C	1.667001	-3.385466	-2.483776
C	-0.587393	0.373000	1.967947
C	-2.473408	-0.401265	0.429669
C	2.441590	1.190972	-0.864079
C	-3.184414	0.762316	0.685607
C	-3.084891	-1.392046	-0.336076
C	0.779980	0.006840	2.485776
C	-4.473636	0.938201	0.200296
C	-4.367946	-1.235317	-0.824922
C	3.082806	3.276770	0.063512
C	-5.059084	-0.063463	-0.551153
C	3.434020	4.174409	-1.108591
C	3.877315	3.599735	1.312738
C	1.936926	-1.534425	3.816983
H	1.337684	-0.690444	-2.246606
H	3.177529	-2.810524	-1.089179
H	-1.030244	-1.638262	1.373193
H	-0.182666	0.126906	-0.833675
H	4.401891	-1.254628	-2.634290
H	3.160209	-1.492617	-3.856609
H	4.184782	-2.837992	-3.369583
H	2.205614	-4.250458	-2.871484
H	1.084016	-2.969756	-3.309142
H	0.975915	-3.748719	-1.725140
H	3.519068	-0.416511	-0.278251
H	-0.526721	1.368214	1.525240
H	-1.301952	0.398090	2.793320
H	-2.748003	1.560592	1.270747
H	-2.544829	-2.305298	-0.554497
H	-5.014324	1.851084	0.408005
H	-4.831100	-2.015959	-1.412199
H	2.015975	3.367001	0.281755
H	2.840702	3.930765	-1.988423
H	4.491169	4.089746	-1.364855
H	3.235674	5.215905	-0.852717
H	4.950176	3.508242	1.137280
H	3.677093	4.624610	1.625889
H	3.601292	2.934401	2.129845
H	2.586623	-0.795490	4.286586
H	1.673035	-2.298999	4.542564
H	2.459317	-1.994757	2.978904

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	1.727105
O2	C12	1.215911
O3	C23	1.435375
O3	C17	1.327769
O4	C20	1.326575
O4	C27	1.421811
O5	C17	1.213122
O6	C20	1.202707
N7	C11	1.447814
N7	C12	1.353162
N7	H31	1.011182
N8	C9	1.448234
N8	H38	1.008368
N8	C17	1.357907
C9	C10	1.529299
C9	H28	1.093601
C9	C12	1.534639
C10	C13	1.525263
C10	H29	1.095007
C10	C14	1.525498
C11	C16	1.514426
C11	C15	1.537425
C11	H30	1.092162
C13	H32	1.088771
C13	H34	1.090563
C13	H33	1.092379
C14	H36	1.092664
C14	H37	1.088614
C14	H35	1.090244
C15	H39	1.090927
C15	C20	1.507292
C15	H40	1.092000
C16	C18	1.387427
C16	C19	1.393529
C18	H41	1.081706
C18	C21	1.388724
C19	H42	1.083238
C19	C22	1.381942
C21	H43	1.081130
C21	C24	1.382301
C22	H44	1.081114
C22	C24	1.387755
C23	H45	1.092657
C23	C26	1.515294
C23	C25	1.517542
C25	H47	1.091056
C25	H46	1.088803
C25	H48	1.090654
C26	H50	1.090193
C26	H49	1.090957
C26	H51	1.089276
C27	H53	1.086591
C27	H52	1.090256
C27	H54	1.089575

Total SCF energy

	Value	Units
Total Energy	-1686.33493716	Eh
Nuclear Repulsion	2807.03198601	Eh
Electronic Energy	-4493.36692317	Eh
One Electron Energy	-7889.88293801	Eh
Two Electron Energy	3396.51601484	Eh
Potential Energy	-3366.72747093	Eh
Kinetic Energy	1680.39253377	Eh
Virial Ratio	2.00353632
Dispersion correction	-0.030657759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.25848	-43.77931	0.47917
y	1.63929	-1.52709	0.11219
z	-2.13739	2.66882	0.53143
μ [Debye]			1.84102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33493716	Eh
Final Single Point Energy	-1686.36559492
Nuclear Repulsion	2807.03198601	Eh
Dispersion correction	-0.030657759	Eh

Report data

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