valifenalate_CONF43_gas

Title:	valifenalate_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398610
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_CONF43_gas
Cl	-6.673253	0.655571	-1.011939
O	1.210827	-2.419977	0.513173
O	3.310696	1.806534	-0.041545
O	1.634396	0.159695	2.213343
O	1.397062	1.575724	-1.213210
O	0.452524	-1.177108	3.562597
N	-0.185860	-0.839694	-0.314055
N	2.816840	-0.172065	-0.892070
C	1.931643	-1.186221	-1.430437
C	2.721010	-2.386281	-1.953841
C	-1.126796	-0.846530	0.784474
C	0.948958	-1.571860	-0.315927
C	3.747138	-1.953657	-2.996432
C	1.774012	-3.426346	-2.543871
C	-0.706884	0.116839	1.915124
C	-2.507941	-0.480680	0.296557
C	2.416100	1.114258	-0.745450
C	-2.740675	0.711369	-0.383305
C	-3.588508	-1.311664	0.560381
C	0.501742	-0.384469	2.665592
C	-4.015332	1.063333	-0.794076
C	-4.872233	-0.971180	0.162943
C	3.023914	3.183261	0.252619
C	-5.078102	0.218051	-0.514565
C	3.477452	4.068593	-0.892986
C	3.737042	3.497423	1.551662
C	2.838486	-0.348227	2.773066
H	1.392618	-0.739777	-2.271068
H	3.241735	-2.846584	-1.107406
H	-1.152064	-1.860480	1.187629
H	-0.218615	-0.054803	-0.947143
H	4.295805	-2.818693	-3.370297
H	4.476994	-1.247582	-2.602706
H	3.261514	-1.479166	-3.852098
H	1.068548	-3.808668	-1.808137
H	2.337224	-4.278371	-2.925068
H	1.206428	-3.011570	-3.380106
H	3.578690	-0.491172	-0.314846
H	-0.529469	1.108640	1.495024
H	-1.529077	0.190328	2.627763
H	-1.925376	1.394630	-0.596392
H	-3.431193	-2.243458	1.089414
H	-4.182715	1.991087	-1.323215
H	-5.703842	-1.627745	0.377661
H	1.946837	3.297307	0.394526
H	4.547860	3.960000	-1.073329
H	3.283317	5.114763	-0.654580
H	2.943017	3.835407	-1.812579
H	4.816148	3.371049	1.456527
H	3.547129	4.531716	1.838240
H	3.382124	2.858475	2.359937
H	2.941468	-1.415036	2.573397
H	3.645162	0.200502	2.293504
H	2.882867	-0.185973	3.850335

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	1.727226
O2	C12	1.214613
O3	C23	1.436716
O3	C17	1.332303
O4	C20	1.335496
O4	C27	1.421657
O5	C17	1.212513
O6	C20	1.198047
N7	C12	1.350512
N7	C11	1.446435
N7	H31	1.008924
N8	C9	1.449802
N8	H38	1.007687
N8	C17	1.355255
C9	C10	1.528789
C9	H28	1.093856
C9	C12	1.535096
C10	C14	1.525344
C10	C13	1.525483
C10	H29	1.095210
C11	C16	1.509792
C11	H30	1.091452
C11	C15	1.543624
C13	H33	1.089152
C13	H32	1.090458
C13	H34	1.092308
C14	H36	1.090168
C14	H35	1.088648
C14	H37	1.092465
C15	H39	1.091618
C15	H40	1.090530
C15	C20	1.508406
C16	C18	1.391890
C16	C19	1.388439
C18	H41	1.084880
C18	C21	1.384688
C19	H42	1.082988
C19	C22	1.386303
C21	C24	1.386401
C21	H43	1.081079
C22	H44	1.081090
C22	C24	1.384077
C23	H45	1.092355
C23	C26	1.514847
C23	C25	1.517208
C25	H46	1.090912
C25	H48	1.088875
C25	H47	1.090412
C26	H50	1.089934
C26	H49	1.090638
C26	H51	1.089738
C27	H53	1.087111
C27	H52	1.090208
C27	H54	1.090323

Total SCF energy

	Value	Units
Total Energy	-1686.33254788	Eh
Nuclear Repulsion	2820.20139458	Eh
Electronic Energy	-4506.53394246	Eh
One Electron Energy	-7915.49058565	Eh
Two Electron Energy	3408.95664320	Eh
Potential Energy	-3366.72835232	Eh
Kinetic Energy	1680.39580444	Eh
Virial Ratio	2.00353294
Dispersion correction	-0.032029486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.81750	-45.73494	1.08257
y	2.55306	-1.59312	0.95994
z	-4.78257	4.25580	-0.52677
μ [Debye]			3.91381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33254788	Eh
Final Single Point Energy	-1686.36457737
Nuclear Repulsion	2820.20139458	Eh
Dispersion correction	-0.032029486	Eh

Report data

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