azafenidin_CONF1_gas

Title:	azafenidin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/291926
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

35
azafenidin_CONF1_gas
Cl	0.294707	3.045087	-0.533095
Cl	-4.712321	1.185633	-0.231243
O	1.297481	-1.576949	-1.649834
O	-3.484631	-1.387371	-0.009953
N	3.043984	-0.645678	-0.424825
N	1.082681	0.143959	-0.073506
N	1.926476	0.839916	0.746114
C	5.399761	-1.143724	-0.121438
C	5.551896	0.315297	0.297779
C	4.173594	-1.340271	-1.000683
C	4.367737	0.741339	1.163133
C	3.089110	0.351029	0.511136
C	1.736028	-0.801011	-0.833642
C	-0.287554	0.420343	-0.117996
C	-1.185383	-0.635937	-0.011924
C	-0.766529	1.714339	-0.283402
C	-2.553275	-0.420654	-0.069236
C	-2.134000	1.943558	-0.292027
C	-3.019441	0.890341	-0.188697
C	-3.087529	-2.727926	-0.183281
C	-2.502917	-3.320506	1.015591
C	-2.019287	-3.830366	1.987283
H	6.278654	-1.483811	-0.669935
H	5.322246	-1.772524	0.769949
H	5.617717	0.951433	-0.589548
H	6.480463	0.455927	0.851259
H	4.359978	-0.951167	-2.005366
H	3.921141	-2.395400	-1.106880
H	4.362980	1.814531	1.352228
H	4.435859	0.251177	2.138748
H	-0.786486	-1.629258	0.133726
H	-2.510397	2.949583	-0.410086
H	-3.996578	-3.269686	-0.448189
H	-2.391566	-2.828579	-1.024728
H	-1.591932	-4.273792	2.854240

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	C16	1.720308
Cl2	C19	1.718968
O3	C13	1.208542
O4	C20	1.408837
O4	C17	1.343682
N5	C10	1.445715
N5	C13	1.379133
N5	C12	1.368022
N6	C14	1.398539
N6	C13	1.377548
N6	N7	1.366793
N7	C12	1.282943
C8	C9	1.525657
C8	C10	1.521574
C8	H24	1.093604
C8	H23	1.090395
C9	C11	1.527279
C9	H25	1.093778
C9	H26	1.090116
C10	H27	1.093402
C10	H28	1.090095
C11	C12	1.487390
C11	H30	1.093949
C11	H29	1.089734
C14	C15	1.390351
C14	C16	1.389677
C15	C17	1.385915
C15	H31	1.080287
C16	C18	1.386576
C17	C19	1.396528
C18	C19	1.379837
C18	H32	1.080601
C20	C21	1.459526
C20	H34	1.096599
C20	H33	1.090894
C21	C22	1.199183
C22	H35	1.063425

Total SCF energy

	Value	Units
Total Energy	-1814.55522145	Eh
Nuclear Repulsion	2039.40459226	Eh
Electronic Energy	-3853.95981371	Eh
One Electron Energy	-6541.74122325	Eh
Two Electron Energy	2687.78140954	Eh
Potential Energy	-3624.12963406	Eh
Kinetic Energy	1809.57441261	Eh
Virial Ratio	2.00275248
Dispersion correction	-0.017029626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.49162	-31.40868	2.08294
y	-17.17177	16.40369	-0.76807
z	3.46406	-2.96552	0.49854
μ [Debye]			5.78342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.55522145	Eh
Nuclear Repulsion	2039.40459226	Eh
Dispersion correction	-0.017029626	Eh

Report data

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