ipconazole_RSR_CONF72_octanol

Title:	ipconazole_RSR_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208136
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_CONF72_octanol
Cl	5.457437	0.656153	0.678684
O	-1.912474	1.371790	1.229357
N	-0.187797	-1.689588	0.282291
N	-0.926621	-2.772980	0.030320
N	1.126188	-3.017355	-0.826088
C	-1.665351	0.350567	0.281296
C	-2.952747	-0.359980	-0.187225
C	-1.141142	0.949033	-1.047470
C	-3.605779	0.673042	-1.109731
C	-2.425853	1.386920	-1.790091
C	-3.858034	-1.026160	0.858268
C	-0.698072	-0.570524	1.037966
C	-0.153559	2.117550	-0.957092
C	-4.568283	-0.081861	1.825468
C	-4.885089	-1.909202	0.151223
C	1.246341	1.767390	-0.539856
C	1.034426	-1.853865	-0.228747
C	2.144897	1.236569	-1.463298
C	1.688674	1.958654	0.766492
C	3.438760	0.893115	-1.100788
C	2.977541	1.617598	1.151854
C	-0.101947	-3.537448	-0.638961
C	3.843595	1.083126	0.211594
H	-2.607828	-1.171471	-0.836464
H	-0.673015	0.141806	-1.620702
H	-4.219103	1.385746	-0.550613
H	-4.275522	0.203844	-1.830173
H	-2.354166	1.134710	-2.848380
H	-2.546337	2.471839	-1.743384
H	-3.227164	-1.696664	1.451765
H	-1.193133	-0.965288	1.926085
H	0.163186	-0.003056	1.386115
H	-0.557545	2.885445	-0.294090
H	-0.108134	2.573266	-1.950323
H	-2.647099	1.920440	0.934526
H	-3.876908	0.464732	2.464182
H	-5.192849	0.647387	1.304489
H	-5.230793	-0.649214	2.482852
H	-5.467523	-2.486017	0.872416
H	-4.403727	-2.620492	-0.523285
H	-5.592986	-1.320652	-0.437165
H	1.814566	-1.114686	-0.133509
H	1.835343	1.085645	-2.490864
H	1.016362	2.379566	1.504657
H	4.118917	0.481965	-1.834668
H	3.298786	1.773033	2.173128
H	-0.396153	-4.510229	-1.001827

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	1.733483
O2	C6	1.415198
O2	H35	0.963128
N3	C12	1.443513
N3	N4	1.335323
N3	C17	1.334907
N4	C22	1.308601
N5	C22	1.346785
N5	C17	1.311086
C6	C8	1.548734
C6	C7	1.543301
C6	C12	1.535118
C7	C11	1.535056
C7	C9	1.531210
C7	H24	1.094988
C8	C10	1.547163
C8	C13	1.532619
C8	H25	1.095150
C9	C10	1.537770
C9	H26	1.093950
C9	H27	1.089834
C10	H29	1.092587
C10	H28	1.090286
C11	C15	1.527913
C11	C14	1.526968
C11	H30	1.095359
C12	H31	1.090724
C12	H32	1.088574
C13	C16	1.502138
C13	H34	1.093731
C13	H33	1.091989
C14	H37	1.092385
C14	H38	1.092228
C14	H36	1.088448
C15	H41	1.092570
C15	H40	1.092064
C15	H39	1.091817
C16	C18	1.393528
C16	C19	1.392403
C17	H42	1.078923
C18	C20	1.386887
C18	H43	1.083741
C19	C21	1.387804
C19	H44	1.083540
C20	C23	1.386486
C20	H45	1.081775
C21	C23	1.385568
C21	H46	1.081831
C22	H47	1.079135

Solvation input


CPCM Dielectric	-0.02266832Eh
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	-1400.16549332	Eh
Nuclear Repulsion	2179.74856103	Eh
Electronic Energy	-3579.91405435	Eh
One Electron Energy	-6243.48257068	Eh
Two Electron Energy	2663.56851632	Eh
Potential Energy	-2795.40573910	Eh
Kinetic Energy	1395.24024578	Eh
Virial Ratio	2.00353004
Dispersion correction	-0.029316923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.32007	45.73111	-1.58896
y	1.93275	-0.32446	1.60829
z	-2.49063	2.15829	-0.33234
μ [Debye]			5.80835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16549332	Eh
Final Single Point Energy	-1400.19481025
CPCM Dielectric	-0.02266832	Eh
Nuclear Repulsion	2179.74856103	Eh
Dispersion correction	-0.029316923	Eh

Report data

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