ipconazole_RSS_CONF12_water

Title:	ipconazole_RSS_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207997
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_RSS_CONF12_water
Cl	5.452543	-2.973741	0.413979
O	-1.845047	1.234058	-1.706025
N	-1.082083	2.833826	0.705486
N	-0.575373	3.439088	-0.374177
N	0.667157	3.903362	1.429781
C	-1.859465	0.748292	-0.383456
C	-2.909148	-0.372308	-0.236839
C	-0.543424	0.043870	0.028721
C	-2.432569	-1.166525	0.996111
C	-0.965195	-0.770692	1.251150
C	-4.389028	0.025812	-0.161082
C	-2.180106	1.898325	0.591769
C	0.026953	-0.836705	-1.093205
C	-5.251365	-1.225674	-0.006377
C	-4.873520	0.815566	-1.373418
C	1.376180	-1.388528	-0.732198
C	-0.325240	3.109830	1.764375
C	2.495951	-0.557833	-0.728565
C	1.550282	-2.721379	-0.372952
C	3.748878	-1.033340	-0.378260
C	2.797542	-3.219392	-0.019541
C	0.466724	4.067241	0.111927
C	3.887995	-2.366985	-0.024242
H	-2.799891	-1.005225	-1.126670
H	0.232299	0.770831	0.290745
H	-2.535658	-2.238223	0.828938
H	-3.048338	-0.933945	1.867790
H	-0.882349	-0.166597	2.156871
H	-0.320834	-1.635975	1.410242
H	-4.540528	0.639803	0.735430
H	-2.387552	1.533939	1.596664
H	-3.063913	2.441962	0.257495
H	0.120119	-0.245731	-2.005750
H	-0.654277	-1.660454	-1.320433
H	-1.272526	2.014665	-1.732919
H	-6.309408	-0.963336	0.046410
H	-5.013614	-1.790071	0.895834
H	-5.121740	-1.896306	-0.859717
H	-4.370456	1.773496	-1.491559
H	-5.942602	1.019579	-1.287277
H	-4.722778	0.249582	-2.295625
H	-0.533616	2.725528	2.750294
H	2.395152	0.483709	-1.010561
H	0.700250	-3.392680	-0.371580
H	4.604509	-0.372119	-0.385346
H	2.910576	-4.259303	0.254860
H	1.104994	4.670616	-0.513895

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	1.734359
O2	C6	1.409030
O2	H35	0.968427
N3	C12	1.446979
N3	N4	1.337449
N3	C17	1.330502
N4	C22	1.310282
N5	C22	1.343045
N5	C17	1.313963
C6	C8	1.548568
C6	C7	1.542425
C6	C12	1.541574
C7	C9	1.542100
C7	C11	1.534367
C7	H24	1.097415
C8	C13	1.536053
C8	C10	1.528311
C8	H25	1.094932
C9	C10	1.541076
C9	H27	1.092286
C9	H26	1.089546
C10	H28	1.091845
C10	H29	1.090516
C11	C14	1.527670
C11	C15	1.525845
C11	H30	1.097119
C12	H32	1.090135
C12	H31	1.088864
C13	C16	1.501748
C13	H34	1.092826
C13	H33	1.091178
C14	H38	1.093041
C14	H36	1.091358
C14	H37	1.090438
C15	H41	1.092487
C15	H40	1.091777
C15	H39	1.088421
C16	C18	1.394258
C16	C19	1.391352
C17	H42	1.078492
C18	C20	1.385152
C18	H43	1.083740
C19	C21	1.388731
C19	H44	1.083144
C20	C23	1.386828
C20	H45	1.081373
C21	C23	1.384091
C21	H46	1.081428
C22	H47	1.078473

Solvation input


CPCM Dielectric	-0.02949344Eh
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	-1400.16064404	Eh
Nuclear Repulsion	2115.85736607	Eh
Electronic Energy	-3516.01801011	Eh
One Electron Energy	-6115.63256103	Eh
Two Electron Energy	2599.61455092	Eh
Potential Energy	-2795.42767148	Eh
Kinetic Energy	1395.26702744	Eh
Virial Ratio	2.00350730
Dispersion correction	-0.026648756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.95415	44.09109	-1.86306
y	2.27628	-2.62222	-0.34594
z	-1.89702	2.86164	0.96462
μ [Debye]			5.40462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16064404	Eh
Final Single Point Energy	-1400.18729279
CPCM Dielectric	-0.02949344	Eh
Nuclear Repulsion	2115.85736607	Eh
Dispersion correction	-0.026648756	Eh

Report data

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