ipconazole_RSR_CONF116_water

Title:	ipconazole_RSR_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208109
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF116_water
Cl	5.213297	3.305926	-0.705981
O	-2.078761	-1.149002	1.503242
N	-0.708406	-2.706514	-0.518737
N	0.383477	-2.590433	-1.280084
N	0.735628	-4.069604	0.368800
C	-1.975212	-0.658097	0.182194
C	-3.213557	0.192122	-0.268753
C	-0.772299	0.309905	0.054093
C	-2.740691	1.666673	-0.233133
C	-1.369665	1.662212	0.427624
C	-4.520365	-0.049579	0.506382
C	-1.876069	-1.880302	-0.730493
C	0.462575	-0.034974	0.895312
C	-5.641290	0.816635	-0.068860
C	-4.987581	-1.503333	0.481298
C	1.648545	0.803784	0.507718
C	-0.481203	-3.583594	0.457368
C	2.013208	1.930777	1.237924
C	2.408400	0.473558	-0.613196
C	3.103952	2.707905	0.872369
C	3.501740	1.235156	-0.994921
C	1.217341	-3.421226	-0.707343
C	3.841178	2.349936	-0.243731
H	-3.424946	-0.071534	-1.311472
H	-0.485992	0.342337	-1.003974
H	-3.433821	2.315704	0.302078
H	-2.666615	2.060783	-1.247922
H	-0.745856	2.500763	0.116426
H	-1.467625	1.737287	1.517039
H	-4.371112	0.249027	1.551163
H	-1.849656	-1.558168	-1.768935
H	-2.755449	-2.512486	-0.611634
H	0.735749	-1.084951	0.797505
H	0.240717	0.125533	1.952568
H	-2.150887	-0.407689	2.114194
H	-6.568964	0.660206	0.484374
H	-5.422214	1.883341	-0.029813
H	-5.835827	0.558474	-1.112862
H	-5.954022	-1.597699	0.980427
H	-4.301777	-2.181406	0.984229
H	-5.122405	-1.853595	-0.545436
H	-1.222152	-3.853021	1.192173
H	1.443667	2.211517	2.115482
H	2.146932	-0.400151	-1.198753
H	3.373284	3.577140	1.456785
H	4.082563	0.957174	-1.863871
H	2.213881	-3.573290	-1.091349

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	C23	1.735022
O2	C6	1.413109
O2	H35	0.963332
N3	C12	1.445996
N3	N4	1.336163
N3	C17	1.331793
N4	C22	1.309037
N5	C22	1.345558
N5	C17	1.313289
C6	C7	1.568351
C6	C8	1.549335
C6	C12	1.528598
C7	C9	1.548926
C7	C11	1.538506
C7	H24	1.096113
C8	C13	1.533462
C8	C10	1.524830
C8	H25	1.096599
C9	C10	1.521950
C9	H27	1.091149
C9	H26	1.090010
C10	H29	1.096384
C10	H28	1.090481
C11	C14	1.528955
C11	C15	1.527194
C11	H30	1.096818
C12	H32	1.089538
C12	H31	1.087580
C13	C16	1.503419
C13	H34	1.092142
C13	H33	1.089331
C14	H38	1.092901
C14	H36	1.091383
C14	H37	1.089670
C15	H41	1.093181
C15	H39	1.091807
C15	H40	1.087681
C16	C19	1.393871
C16	C18	1.391508
C17	H42	1.077745
C18	C20	1.388265
C18	H43	1.083190
C19	C21	1.386051
C19	H44	1.083794
C20	C23	1.384674
C20	H45	1.081504
C21	C23	1.386448
C21	H46	1.081528
C22	H47	1.078738

Solvation input


CPCM Dielectric	-0.02949955Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15759091	Eh
Nuclear Repulsion	2120.22780621	Eh
Electronic Energy	-3520.38539712	Eh
One Electron Energy	-6124.53355665	Eh
Two Electron Energy	2604.14815953	Eh
Potential Energy	-2795.42010847	Eh
Kinetic Energy	1395.26251756	Eh
Virial Ratio	2.00350835
Dispersion correction	-0.027419014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.92437	45.25997	-2.66440
y	-4.67697	5.63846	0.96150
z	4.25516	-3.95855	0.29661
μ [Debye]			7.23920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15759091	Eh
Final Single Point Energy	-1400.18500992
CPCM Dielectric	-0.02949955	Eh
Nuclear Repulsion	2120.22780621	Eh
Dispersion correction	-0.027419014	Eh

Report data

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