ipconazole_RRR_CONF159_octanol

Title:	ipconazole_RRR_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436697
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_CONF159_octanol
Cl	6.045960	1.630711	-0.502668
O	-2.415122	-1.132805	-1.266771
N	-2.700598	1.489310	-0.174280
N	-1.724546	2.399604	-0.189349
N	-3.316640	2.941945	-1.665125
C	-1.822943	-0.820118	-0.021013
C	-1.787131	-2.092304	0.839396
C	-0.320282	-0.541645	-0.248871
C	-0.675845	-2.934133	0.186724
C	0.207907	-1.943021	-0.598607
C	-3.098219	-2.830257	1.156579
C	-2.628286	0.297945	0.643522
C	0.414297	0.062130	0.958711
C	-3.849985	-3.427040	-0.029971
C	-2.814582	-3.924029	2.186453
C	1.825622	0.452289	0.617331
C	-3.640387	1.822238	-1.060370
C	2.918631	-0.269815	1.085559
C	2.070082	1.554431	-0.201261
C	4.218790	0.084276	0.749721
C	3.359285	1.923728	-0.549618
C	-2.136853	3.249876	-1.096186
C	4.427060	1.179735	-0.070096
H	-1.414436	-1.762227	1.816681
H	-0.195785	0.152265	-1.088118
H	-1.089285	-3.691142	-0.481282
H	-0.105170	-3.472376	0.944317
H	1.265676	-2.047517	-0.352906
H	0.128550	-2.122960	-1.670911
H	-3.769556	-2.110154	1.639447
H	-2.226562	0.574179	1.616964
H	-3.652911	-0.038302	0.805154
H	0.428141	-0.643850	1.792748
H	-0.110154	0.953299	1.305848
H	-2.077466	-0.532376	-1.940205
H	-3.230004	-4.116772	-0.606110
H	-4.708859	-3.998347	0.330205
H	-4.228568	-2.670147	-0.712595
H	-2.203382	-4.725508	1.764970
H	-3.741956	-4.378137	2.540749
H	-2.287403	-3.531772	3.058967
H	-4.531675	1.235670	-1.219175
H	2.762656	-1.125682	1.731391
H	1.238405	2.144351	-0.569574
H	5.053372	-0.491814	1.126376
H	3.526431	2.783266	-1.184948
H	-1.566353	4.130527	-1.348995

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	1.735320
O2	H35	0.963348
O2	C6	1.414342
N3	N4	1.334743
N3	C12	1.446852
N3	C17	1.333867
N4	C22	1.309700
N5	C22	1.345515
N5	C17	1.313120
C6	C12	1.529787
C6	C7	1.536243
C6	C8	1.545140
C7	C11	1.537573
C7	C9	1.539355
C7	H24	1.096785
C8	C10	1.537906
C8	H25	1.096059
C8	C13	1.537012
C9	H27	1.090561
C9	H26	1.090975
C9	C10	1.542746
C10	H29	1.090189
C10	H28	1.090946
C11	C15	1.528865
C11	H30	1.096541
C11	C14	1.526173
C12	H31	1.088704
C12	H32	1.090433
C13	C16	1.503530
C13	H34	1.090750
C13	H33	1.092802
C14	H36	1.091807
C14	H38	1.087285
C14	H37	1.092604
C15	H41	1.092275
C15	H39	1.092512
C15	H40	1.091679
C16	C18	1.391165
C16	C19	1.394479
C17	H42	1.078738
C18	C20	1.388734
C18	H43	1.083483
C19	C21	1.385560
C19	H44	1.084134
C20	C23	1.384018
C20	H45	1.081793
C21	H46	1.081845
C21	C23	1.386943
C22	H47	1.079319

Solvation input


CPCM Dielectric	-0.02522162Eh
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	-1400.16777993	Eh
Nuclear Repulsion	2110.05610962	Eh
Electronic Energy	-3510.22388955	Eh
One Electron Energy	-6104.01486547	Eh
Two Electron Energy	2593.79097592	Eh
Potential Energy	-2795.40920039	Eh
Kinetic Energy	1395.24142046	Eh
Virial Ratio	2.00353083
Dispersion correction	-0.026933785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.29492	32.37572	-0.91921
y	-30.31895	29.07729	-1.24166
z	9.52801	-8.43333	1.09468
μ [Debye]			4.81265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16777993	Eh
Final Single Point Energy	-1400.19471371
CPCM Dielectric	-0.02522162	Eh
Nuclear Repulsion	2110.05610962	Eh
Dispersion correction	-0.026933785	Eh

Report data

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