valifenalate_CONF85_gas

Title:	valifenalate_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398590
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_CONF85_gas
Cl	-6.285342	-2.650150	-0.332775
O	0.435691	-1.853969	-0.246587
O	4.389040	0.272939	0.324836
O	0.049700	3.382445	1.173665
O	2.744196	1.684073	-0.313149
O	0.483304	1.877453	2.771677
N	-0.216340	0.307170	-0.290845
N	2.885626	-0.429467	-1.134710
C	1.585534	-0.399984	-1.769756
C	1.511388	-1.374827	-2.945931
C	-1.105114	0.176308	0.844573
C	0.539020	-0.736469	-0.704286
C	2.595056	-1.077349	-3.976230
C	0.127961	-1.314164	-3.587998
C	-1.442468	1.571663	1.378543
C	-2.373512	-0.570757	0.505686
C	3.292630	0.604983	-0.354591
C	-2.914521	-1.461790	1.422185
C	-3.055237	-0.343052	-0.682796
C	-0.199126	2.279279	1.869661
C	-4.115637	-2.105548	1.174067
C	-4.256411	-0.980074	-0.949204
C	4.912815	1.209405	1.281844
C	-4.783593	-1.855603	-0.012929
C	6.388175	0.892642	1.420098
C	4.167913	1.082917	2.597813
C	1.219216	4.120070	1.522347
H	1.433774	0.611390	-2.156920
H	1.657399	-2.387463	-2.554928
H	-0.584822	-0.372656	1.635128
H	0.054326	1.229239	-0.593986
H	2.534739	-1.782028	-4.806159
H	3.597994	-1.145724	-3.557099
H	2.479480	-0.072802	-4.389311
H	-0.665988	-1.593503	-2.894950
H	0.070104	-1.998261	-4.434648
H	-0.086168	-0.311393	-3.966045
H	3.267898	-1.339448	-0.927595
H	-1.962019	2.156242	0.616900
H	-2.125870	1.458715	2.221731
H	-2.386168	-1.668083	2.345121
H	-2.641587	0.331709	-1.422276
H	-4.523943	-2.801891	1.893203
H	-4.778952	-0.798919	-1.878279
H	4.795134	2.222062	0.888135
H	6.906896	0.980111	0.465634
H	6.544177	-0.116160	1.804465
H	6.851395	1.590268	2.117691
H	4.585732	1.777843	3.327301
H	3.107949	1.312139	2.498898
H	4.265422	0.075698	3.005602
H	1.219876	4.994581	0.877769
H	1.192908	4.436023	2.565107
H	2.118188	3.534640	1.340382

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	1.728831
O2	C12	1.212011
O3	C17	1.331912
O3	C23	1.437767
O4	C20	1.327893
O4	C27	1.425986
O5	C17	1.211170
O6	C20	1.200336
N7	C11	1.447832
N7	H31	1.007654
N7	C12	1.353028
N8	C9	1.447201
N8	C17	1.358059
N8	H38	1.008511
C9	H28	1.093528
C9	C10	1.529446
C9	C12	1.530895
C10	H29	1.095278
C10	C13	1.524580
C10	C14	1.526368
C11	C16	1.510558
C11	H30	1.094094
C11	C15	1.531649
C13	H32	1.090409
C13	H33	1.089142
C13	H34	1.092295
C14	H36	1.090024
C14	H35	1.090276
C14	H37	1.092850
C15	C20	1.512553
C15	H40	1.091220
C15	H39	1.091680
C16	C19	1.388916
C16	C18	1.388021
C18	H41	1.083293
C18	C21	1.385159
C19	H42	1.083162
C19	C22	1.385492
C21	C24	1.384773
C21	H43	1.081094
C22	H44	1.081225
C22	C24	1.386031
C23	C25	1.515302
C23	H45	1.092854
C23	C26	1.517449
C25	H48	1.089904
C25	H46	1.089827
C25	H47	1.090759
C26	H49	1.090710
C26	H50	1.088968
C26	H51	1.091004
C27	H53	1.089893
C27	H54	1.088113
C27	H52	1.086393

Total SCF energy

	Value	Units
Total Energy	-1686.33422623	Eh
Nuclear Repulsion	2780.40958876	Eh
Electronic Energy	-4466.74381499	Eh
One Electron Energy	-7836.35097071	Eh
Two Electron Energy	3369.60715572	Eh
Potential Energy	-3366.73725655	Eh
Kinetic Energy	1680.40303032	Eh
Virial Ratio	2.00352963
Dispersion correction	-0.030641604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.82015	-41.95772	0.86242
y	13.49207	-12.36629	1.12578
z	-5.71674	5.34535	-0.37140
μ [Debye]			3.72622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33422623	Eh
Final Single Point Energy	-1686.36486783
Nuclear Repulsion	2780.40958876	Eh
Dispersion correction	-0.030641604	Eh

Report data

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