azafenidin_CONF4_gas

Title:	azafenidin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365176
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
azafenidin_CONF4_gas
Cl	0.179358	3.091112	-0.124427
Cl	-4.757305	1.020642	-0.100816
O	1.771131	1.211943	1.806850
O	-3.440820	-1.496097	-0.367630
N	3.130934	-0.016174	0.371467
N	1.070705	0.197180	-0.185428
N	1.644370	-0.604639	-1.134922
C	5.402937	-0.863788	0.468923
C	5.321255	-0.969818	-1.050928
C	4.418588	0.165678	1.003351
C	3.942685	-1.476128	-1.470620
C	2.875839	-0.701325	-0.781414
C	1.954424	0.566763	0.805718
C	-0.309612	0.423268	-0.185522
C	-1.165020	-0.670983	-0.270805
C	-0.835298	1.704961	-0.104968
C	-2.539721	-0.503793	-0.264914
C	-2.211321	1.879006	-0.060975
C	-3.054034	0.790221	-0.137723
C	-2.994875	-2.804490	-0.628557
C	-2.378778	-3.451815	0.525907
C	-1.874507	-3.999148	1.465931
H	5.197998	-1.841534	0.914767
H	6.407792	-0.580161	0.783809
H	6.089707	-1.645850	-1.426704
H	5.516347	0.007591	-1.501427
H	4.294717	0.081361	2.082957
H	4.777767	1.177751	0.798532
H	3.845786	-2.531636	-1.198079
H	3.796148	-1.417380	-2.548955
H	-0.714826	-1.652073	-0.325329
H	-2.626719	2.873817	0.011190
H	-3.885426	-3.360729	-0.923841
H	-2.304109	-2.825769	-1.480136
H	-1.431676	-4.476351	2.307008

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	1.717941
Cl2	C19	1.719182
O3	C13	1.205039
O4	C20	1.406713
O4	C17	1.344320
N5	C13	1.382955
N5	C10	1.445822
N5	C12	1.365152
N6	N7	1.368775
N6	C13	1.378376
N6	C14	1.398710
N7	C12	1.284847
C8	C9	1.525733
C8	H23	1.093967
C8	H24	1.090565
C8	C10	1.521301
C9	C11	1.527399
C9	H25	1.090296
C9	H26	1.093773
C10	H27	1.089955
C10	H28	1.093276
C11	H30	1.089831
C11	H29	1.094425
C11	C12	1.487779
C14	C15	1.391539
C14	C16	1.387650
C15	C17	1.384843
C15	H31	1.080826
C16	C18	1.387684
C17	C19	1.398273
C18	H32	1.080469
C18	C19	1.378952
C20	H34	1.096721
C20	H33	1.090722
C20	C21	1.459929
C21	C22	1.198961
C22	H35	1.063594

Total SCF energy

	Value	Units
Total Energy	-1814.55498420	Eh
Nuclear Repulsion	2041.83918284	Eh
Electronic Energy	-3856.39416704	Eh
One Electron Energy	-6546.62915796	Eh
Two Electron Energy	2690.23499093	Eh
Potential Energy	-3624.12231962	Eh
Kinetic Energy	1809.56733542	Eh
Virial Ratio	2.00275627
Dispersion correction	-0.016898732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.30323	-31.39716	1.90607
y	-20.71330	19.00660	-1.70670
z	-1.77786	1.09397	-0.68390
μ [Debye]			6.73152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.5549842	Eh
Final Single Point Energy	-1814.57188293
Nuclear Repulsion	2041.83918284	Eh
Dispersion correction	-0.016898732	Eh

Report data

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