ipconazole_RRR_CONF115_octanol

Title:	ipconazole_RRR_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436699
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF115_octanol
Cl	6.087126	1.513805	-0.442521
O	-2.502605	-0.808962	-1.312599
N	-2.760859	1.510263	0.286749
N	-1.813415	2.446668	0.375794
N	-3.525058	3.188879	-0.858896
C	-1.827063	-0.757179	-0.071948
C	-1.775922	-2.177444	0.530924
C	-0.340737	-0.416455	-0.311502
C	-0.497359	-2.820586	-0.056593
C	0.178475	-1.730899	-0.899332
C	-3.065067	-3.016520	0.427829
C	-2.592448	0.192718	0.856920
C	0.431388	-0.012246	0.955101
C	-3.285356	-3.725708	-0.906996
C	-3.098447	-4.046815	1.554802
C	1.851166	0.364830	0.641339
C	-3.771836	1.964237	-0.456532
C	2.126794	1.577829	0.011913
C	2.918148	-0.477982	0.935269
C	3.421202	1.939706	-0.324258
C	4.222843	-0.133962	0.608396
C	-2.315683	3.434364	-0.321437
C	4.462381	1.074142	-0.023660
H	-1.607774	-2.025354	1.603289
H	-0.254506	0.411033	-1.025796
H	-0.709066	-3.703974	-0.656823
H	0.160060	-3.153562	0.747353
H	1.267184	-1.799574	-0.885645
H	-0.122179	-1.816235	-1.944693
H	-3.915188	-2.342248	0.584622
H	-2.108809	0.299279	1.826171
H	-3.590635	-0.207244	1.041209
H	0.420350	-0.819257	1.692562
H	-0.053058	0.846575	1.421217
H	-2.216321	-0.073565	-1.864071
H	-2.602789	-4.567887	-1.036049
H	-4.296131	-4.136932	-0.946011
H	-3.165497	-3.064930	-1.762021
H	-2.246052	-4.728657	1.496562
H	-4.003183	-4.656236	1.507768
H	-3.073661	-3.573321	2.538245
H	-4.655854	1.382414	-0.664002
H	1.314302	2.258497	-0.216651
H	2.737213	-1.423696	1.431986
H	3.613591	2.886116	-0.811581
H	5.037906	-0.804618	0.845315
H	-1.791599	4.369767	-0.442486

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	1.734516
O2	C6	1.413596
O2	H35	0.962751
N3	C12	1.445469
N3	N4	1.335078
N3	C17	1.334404
N4	C22	1.309178
N5	C22	1.345999
N5	C17	1.312457
C6	C7	1.543769
C6	C12	1.533269
C6	C8	1.543582
C7	C9	1.547104
C7	H24	1.096071
C7	C11	1.541613
C8	H25	1.096535
C8	C13	1.537480
C8	C10	1.530650
C9	H27	1.090597
C9	H26	1.088793
C9	C10	1.534398
C10	H29	1.091080
C10	H28	1.090959
C11	C15	1.527315
C11	H30	1.096327
C11	C14	1.527492
C12	H31	1.088444
C12	H32	1.091013
C13	C16	1.502133
C13	H34	1.090654
C13	H33	1.093269
C14	H38	1.087227
C14	H37	1.091922
C14	H36	1.091704
C15	H41	1.091774
C15	H39	1.093105
C15	H40	1.091858
C16	C18	1.394100
C16	C19	1.391107
C17	H42	1.078448
C18	C20	1.385445
C18	H43	1.084294
C19	H44	1.083439
C19	C21	1.388317
C20	C23	1.386944
C20	H45	1.081753
C21	C23	1.384337
C21	H46	1.081775
C22	H47	1.079025

Solvation input


CPCM Dielectric	-0.02489727Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1400.16769441	Eh
Nuclear Repulsion	2108.67106323	Eh
Electronic Energy	-3508.83875764	Eh
One Electron Energy	-6101.23850602	Eh
Two Electron Energy	2592.39974839	Eh
Potential Energy	-2795.42333494	Eh
Kinetic Energy	1395.25564053	Eh
Virial Ratio	2.00352054
Dispersion correction	-0.026903326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.56093	31.72292	-0.83801
y	-30.87198	29.48920	-1.38278
z	4.59182	-3.75261	0.83921
μ [Debye]			4.63040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16769441	Eh
Final Single Point Energy	-1400.19459774
CPCM Dielectric	-0.02489727	Eh
Nuclear Repulsion	2108.67106323	Eh
Dispersion correction	-0.026903326	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License