azafenidin_CONF4_octanol

Title:	azafenidin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365166
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_octanol
Cl	0.163669	3.112919	-0.143987
Cl	-4.758371	0.994818	-0.061585
O	1.751203	1.215035	1.787561
O	-3.422303	-1.503387	-0.365069
N	3.123961	-0.006920	0.356325
N	1.075394	0.229457	-0.219408
N	1.652212	-0.567226	-1.173118
C	5.386374	-0.890218	0.478540
C	5.327236	-0.973192	-1.041872
C	4.411018	0.145199	1.012510
C	3.949624	-1.452450	-1.491149
C	2.881836	-0.678867	-0.805870
C	1.953126	0.572141	0.775065
C	-0.307861	0.439924	-0.206220
C	-1.151708	-0.663213	-0.290624
C	-0.844721	1.716757	-0.112272
C	-2.528675	-0.507297	-0.268003
C	-2.220672	1.882490	-0.049254
C	-3.049763	0.782790	-0.122600
C	-2.971844	-2.821024	-0.622523
C	-2.378289	-3.453114	0.550618
C	-1.889896	-3.987944	1.508276
H	5.160619	-1.869855	0.908745
H	6.387675	-0.618832	0.813964
H	6.086147	-1.661823	-1.413222
H	5.546265	0.005405	-1.477605
H	4.271440	0.037458	2.087736
H	4.783036	1.154551	0.825286
H	3.831082	-2.509355	-1.234939
H	3.821669	-1.374339	-2.570897
H	-0.694174	-1.640387	-0.365852
H	-2.645458	2.873274	0.035081
H	-3.858885	-3.376525	-0.928850
H	-2.271401	-2.844785	-1.463609
H	-1.455116	-4.459915	2.360973

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	1.722534
Cl2	C19	1.722794
O3	C13	1.216238
O4	C20	1.416108
O4	C17	1.341711
N5	C13	1.371681
N5	C10	1.452665
N5	C12	1.364124
N6	C13	1.369972
N6	N7	1.370031
N6	C14	1.399237
N7	C12	1.288142
C8	H24	1.090304
C8	C9	1.523822
C8	H23	1.093495
C8	C10	1.519385
C9	C11	1.526222
C9	H25	1.089981
C9	H26	1.093384
C10	H28	1.091898
C10	H27	1.089588
C11	H30	1.090105
C11	H29	1.093958
C11	C12	1.486004
C14	C15	1.391443
C14	C16	1.388289
C15	C17	1.385951
C15	H31	1.081603
C16	C18	1.387328
C17	C19	1.398928
C18	H32	1.081299
C18	C19	1.379171
C20	H34	1.094811
C20	H33	1.090532
C20	C21	1.458803
C21	C22	1.200700
C22	H35	1.067184

Solvation input


CPCM Dielectric	-0.03505506Eh
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	-1814.58529338	Eh
Nuclear Repulsion	2041.14632443	Eh
Electronic Energy	-3855.73161782	Eh
One Electron Energy	-6545.81887023	Eh
Two Electron Energy	2690.08725241	Eh
Potential Energy	-3624.10140238	Eh
Kinetic Energy	1809.51610899	Eh
Virial Ratio	2.00280140
Dispersion correction	-0.016890380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.33592	-30.84122	2.49469
y	-20.82646	18.45068	-2.37578
z	-1.70747	0.61117	-1.09630
μ [Debye]			9.18912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.58529338	Eh
Final Single Point Energy	-1814.60218376
CPCM Dielectric	-0.03505506	Eh
Nuclear Repulsion	2041.14632443	Eh
Dispersion correction	-0.016890380	Eh

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