azafenidin_CONF21_octanol

Title:	azafenidin_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365168
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_CONF21_octanol
Cl	0.066024	2.605193	-1.548268
Cl	-4.734139	0.941408	0.149860
O	1.598724	-0.211820	-2.094241
O	-3.171600	-1.052152	1.681385
N	3.157174	-0.126477	-0.362626
N	1.128116	0.343007	0.123864
N	1.821770	0.381875	1.304593
C	5.574639	-0.316248	-0.185243
C	5.338503	-0.756974	1.254545
C	4.353811	-0.581115	-1.050171
C	4.213650	0.062320	1.882244
C	3.036276	0.105444	0.977032
C	1.915649	-0.016924	-0.935183
C	-0.264038	0.487693	0.107398
C	-1.047057	-0.363619	0.874412
C	-0.877754	1.478154	-0.653178
C	-2.425448	-0.238487	0.894489
C	-2.257544	1.604469	-0.659243
C	-3.022498	0.749333	0.112961
C	-3.742622	-2.187655	1.034476
C	-2.732335	-3.159756	0.634482
C	-1.889906	-3.949452	0.303773
H	5.822974	0.748553	-0.208050
H	6.420898	-0.849327	-0.619752
H	6.247384	-0.629420	1.842735
H	5.089865	-1.821605	1.282746
H	4.427499	-0.062893	-2.005802
H	4.256782	-1.649223	-1.257033
H	4.560263	1.085914	2.052440
H	3.912320	-0.333178	2.852500
H	-0.572889	-1.128387	1.476176
H	-2.731986	2.378298	-1.246960
H	-4.427119	-2.631583	1.758283
H	-4.336080	-1.896051	0.162484
H	-1.144441	-4.655394	0.012060

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	1.721081
Cl2	C19	1.722780
O3	C13	1.217309
O4	C20	1.426157
O4	C17	1.355728
N5	C12	1.364950
N5	C13	1.371571
N5	C10	1.453050
N6	C13	1.367969
N6	N7	1.369959
N6	C14	1.399749
N7	C12	1.287919
C8	C9	1.524136
C8	H24	1.090470
C8	C10	1.519433
C8	H23	1.093614
C9	H26	1.093643
C9	H25	1.090093
C9	C11	1.526612
C10	H28	1.092273
C10	H27	1.089594
C11	C12	1.485758
C11	H29	1.094007
C11	H30	1.090236
C14	C15	1.387862
C14	C16	1.391451
C15	C17	1.384205
C15	H31	1.082509
C16	C18	1.385573
C17	C19	1.393931
C18	H32	1.081350
C18	C19	1.383008
C20	H33	1.090644
C20	H34	1.094347
C20	C21	1.457963
C21	C22	1.201114
C22	H35	1.067318

Solvation input


CPCM Dielectric	-0.03373250Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1814.58208674	Eh
Nuclear Repulsion	2044.67439172	Eh
Electronic Energy	-3859.25647846	Eh
One Electron Energy	-6552.86091824	Eh
Two Electron Energy	2693.60443978	Eh
Potential Energy	-3624.09586261	Eh
Kinetic Energy	1809.51377587	Eh
Virial Ratio	2.00280092
Dispersion correction	-0.017475549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.19093	-30.06258	2.12835
y	-16.00108	14.97611	-1.02497
z	7.03436	-6.06613	0.96823
μ [Debye]			6.48925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.58208674	Eh
Final Single Point Energy	-1814.59956229
CPCM Dielectric	-0.0337325	Eh
Nuclear Repulsion	2044.67439172	Eh
Dispersion correction	-0.017475549	Eh

Report data

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