ipconazole_RRR_CONF78_octanol

Title:	ipconazole_RRR_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436679
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_CONF78_octanol
Cl	5.967482	1.698506	-0.324933
O	-2.420713	-1.222172	-1.405793
N	-2.538028	1.480189	-0.118912
N	-2.606786	1.603545	-1.446674
N	-2.243120	3.595447	-0.506124
C	-1.875757	-0.910466	-0.140990
C	-1.847610	-2.191861	0.705777
C	-0.369724	-0.605651	-0.320292
C	-0.726347	-3.018093	0.056312
C	0.201912	-1.998554	-0.638749
C	-3.168475	-2.924007	0.995044
C	-2.699712	0.191962	0.528043
C	0.309910	0.030370	0.903364
C	-3.827955	-3.621144	-0.191275
C	-2.949417	-3.933986	2.120859
C	1.725816	0.444354	0.613203
C	-2.323843	2.676009	0.428799
C	2.810451	-0.251523	1.137296
C	1.986177	1.539568	-0.209222
C	4.116989	0.124399	0.855496
C	3.281860	1.931559	-0.503102
C	-2.420579	2.887081	-1.634450
C	4.341265	1.215697	0.034082
H	-1.483483	-1.870139	1.689044
H	-0.233558	0.075198	-1.166778
H	-1.125521	-3.725230	-0.671639
H	-0.195187	-3.610531	0.802057
H	1.236786	-2.092541	-0.306682
H	0.213631	-2.164744	-1.715569
H	-3.877827	-2.178137	1.372966
H	-2.422531	0.320745	1.573357
H	-3.758045	-0.075968	0.506213
H	0.303201	-0.660824	1.749562
H	-0.241684	0.915821	1.227683
H	-2.452127	-0.402269	-1.920845
H	-3.197836	-4.414552	-0.598375
H	-4.760377	-4.091455	0.128689
H	-4.065938	-2.936346	-1.000713
H	-2.272014	-4.734671	1.815436
H	-3.890324	-4.402618	2.416023
H	-2.524727	-3.464513	3.010765
H	-2.235668	2.827409	1.493310
H	2.641327	-1.102649	1.785897
H	1.165498	2.109719	-0.629380
H	4.945231	-0.430281	1.275640
H	3.460439	2.786898	-1.140801
H	-2.412820	3.323695	-2.620951

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	1.733949
O2	C6	1.412043
O2	H35	0.968765
N3	C12	1.450593
N3	C17	1.332609
N3	N4	1.335251
N4	C22	1.310495
N5	C22	1.344021
N5	C17	1.313759
C6	C7	1.536157
C6	C12	1.530312
C6	C8	1.546996
C7	C9	1.536781
C7	H24	1.096771
C7	C11	1.537660
C8	C10	1.538948
C8	H25	1.094822
C8	C13	1.537452
C9	H27	1.090527
C9	C10	1.544097
C9	H26	1.090548
C10	H28	1.090902
C10	H29	1.089632
C11	C15	1.528235
C11	H30	1.096507
C11	C14	1.525866
C12	H31	1.089080
C12	H32	1.091939
C13	C16	1.503451
C13	H34	1.092457
C13	H33	1.092632
C14	H36	1.091914
C14	H38	1.086634
C14	H37	1.092236
C15	H41	1.092108
C15	H39	1.092362
C15	H40	1.091808
C16	C18	1.391169
C16	C19	1.394154
C17	H42	1.078833
C18	C20	1.388442
C18	H43	1.083375
C19	C21	1.385214
C19	H44	1.084029
C20	C23	1.384179
C20	H45	1.081747
C21	H46	1.081737
C21	C23	1.386854
C22	H47	1.078831

Solvation input


CPCM Dielectric	-0.02522240Eh
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	-1400.16905623	Eh
Nuclear Repulsion	2115.41176920	Eh
Electronic Energy	-3515.58082543	Eh
One Electron Energy	-6114.77700867	Eh
Two Electron Energy	2599.19618324	Eh
Potential Energy	-2795.41726251	Eh
Kinetic Energy	1395.24820628	Eh
Virial Ratio	2.00352686
Dispersion correction	-0.026816247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.63314	32.75533	-0.87781
y	-30.58971	29.94335	-0.64636
z	8.72392	-7.08889	1.63503
μ [Debye]			4.99490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16905623	Eh
Final Single Point Energy	-1400.19587248
CPCM Dielectric	-0.0252224	Eh
Nuclear Repulsion	2115.4117692	Eh
Dispersion correction	-0.026816247	Eh

Report data

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