azafenidin_CONF9_gas

Title:	azafenidin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365173
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_CONF9_gas
Cl	0.187127	2.580016	-1.483545
Cl	-4.713336	0.982760	-0.034933
O	1.285485	-2.008400	-0.779925
O	-3.274410	-1.257888	1.266864
N	3.077988	-0.699047	-0.080035
N	1.124923	0.165290	0.084477
N	1.999517	1.112792	0.538534
C	5.450009	-1.072499	0.273103
C	5.611050	0.437088	0.122244
C	4.187161	-1.562015	-0.420706
C	4.462746	1.165048	0.818630
C	3.157010	0.569992	0.425428
C	1.751910	-0.990318	-0.323362
C	-0.255841	0.391990	0.058816
C	-1.099715	-0.509833	0.687603
C	-0.807578	1.477686	-0.617434
C	-2.475214	-0.353308	0.652601
C	-2.179008	1.669178	-0.626050
C	-3.007650	0.751346	-0.003962
C	-3.754367	-2.303165	0.427477
C	-2.672461	-3.053045	-0.195767
C	-1.728833	-3.591517	-0.703980
H	6.306121	-1.598582	-0.150986
H	5.415755	-1.332953	1.335147
H	5.635862	0.701900	-0.938873
H	6.561246	0.762300	0.546708
H	4.324274	-1.560443	-1.505339
H	3.939697	-2.582940	-0.129593
H	4.457143	2.231094	0.592096
H	4.580910	1.076181	1.902805
H	-0.685364	-1.357938	1.214129
H	-2.602393	2.519443	-1.141129
H	-4.352130	-2.947176	1.073192
H	-4.420019	-1.906180	-0.346444
H	-0.879067	-4.045908	-1.154000

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	1.718929
Cl2	C19	1.721591
O3	C13	1.209336
O4	C20	1.423915
O4	C17	1.354363
N5	C12	1.368283
N5	C10	1.446041
N5	C13	1.379322
N6	N7	1.367056
N6	C13	1.376545
N6	C14	1.399486
N7	C12	1.283439
C8	H23	1.090662
C8	H24	1.094051
C8	C10	1.521769
C8	C9	1.525630
C9	H26	1.090323
C9	H25	1.093943
C9	C11	1.527574
C10	H27	1.093266
C10	H28	1.090079
C11	H30	1.094210
C11	H29	1.089864
C11	C12	1.487833
C14	C15	1.385922
C14	C16	1.393005
C15	C17	1.384819
C15	H31	1.080832
C16	C18	1.384761
C17	C19	1.390979
C18	H32	1.080515
C18	C19	1.384217
C20	H33	1.090421
C20	H34	1.095282
C20	C21	1.456459
C21	C22	1.199444
C22	H35	1.063528

Total SCF energy

	Value	Units
Total Energy	-1814.55293178	Eh
Nuclear Repulsion	2057.86315578	Eh
Electronic Energy	-3872.41608755	Eh
One Electron Energy	-6578.78196223	Eh
Two Electron Energy	2706.36587467	Eh
Potential Energy	-3624.12565222	Eh
Kinetic Energy	1809.57272044	Eh
Virial Ratio	2.00275215
Dispersion correction	-0.018300543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.53310	-30.54086	1.99224
y	-13.91645	13.73992	-0.17653
z	4.12010	-3.97864	0.14146
μ [Debye]			5.09642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.55293178	Eh
Final Single Point Energy	-1814.57123232
Nuclear Repulsion	2057.86315578	Eh
Dispersion correction	-0.018300543	Eh

Report data

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