ipconazole_RSR_CONF290_octanol

Title:	ipconazole_RSR_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208164
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_CONF290_octanol
Cl	5.460754	2.844010	-1.029320
O	-2.104285	-0.883609	1.605170
N	-0.690184	-2.635731	-0.321668
N	-0.389014	-3.083657	0.901258
N	1.296208	-3.490450	-0.507341
C	-2.042213	-0.625328	0.221309
C	-3.323127	0.130068	-0.179538
C	-0.900369	0.372634	-0.153684
C	-3.012267	1.565096	0.234783
C	-1.578326	1.762748	-0.250707
C	-4.665149	-0.458111	0.294088
C	-1.933222	-1.935648	-0.568843
C	0.278959	0.354439	0.813468
C	-5.108829	0.005236	1.678826
C	-5.758728	-0.139943	-0.723835
C	1.544399	1.007326	0.314202
C	0.325058	-2.880454	-1.149137
C	1.628851	1.735988	-0.867749
C	2.709343	0.867182	1.071179
C	2.825757	2.305428	-1.285962
C	3.911501	1.424984	0.672650
C	0.813099	-3.584624	0.742939
C	3.959957	2.145187	-0.512008
H	-3.334510	0.119469	-1.278393
H	-0.532364	0.089978	-1.145666
H	-3.068449	1.674107	1.320162
H	-3.703459	2.291242	-0.196940
H	-1.584613	2.110260	-1.286420
H	-1.046757	2.520211	0.328854
H	-4.567948	-1.549150	0.329822
H	-1.980601	-1.735602	-1.638309
H	-2.755918	-2.608304	-0.319335
H	0.542960	-0.668302	1.093034
H	-0.013566	0.837726	1.750979
H	-1.463356	-1.571929	1.833691
H	-5.356025	1.069310	1.687765
H	-6.010105	-0.531868	1.982576
H	-4.352576	-0.169095	2.441483
H	-5.888256	0.938467	-0.846653
H	-6.722017	-0.548799	-0.411811
H	-5.529411	-0.557779	-1.706284
H	0.310915	-2.607456	-2.192830
H	0.759358	1.874626	-1.495876
H	2.680665	0.301961	1.995655
H	2.862605	2.865131	-2.210904
H	4.798995	1.294643	1.277331
H	1.352465	-4.038275	1.559649

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	1.734462
O2	C6	1.409125
O2	H35	0.967882
N3	C12	1.447880
N3	N4	1.336746
N3	C17	1.332408
N4	C22	1.311910
N5	C22	1.343675
N5	C17	1.314203
C6	C8	1.562164
C6	C7	1.540144
C6	C12	1.534001
C7	C11	1.539902
C7	C9	1.525648
C7	H24	1.098965
C8	C10	1.549663
C8	C13	1.525296
C8	H25	1.095149
C9	C10	1.526746
C9	H26	1.092285
C9	H27	1.091521
C10	H28	1.092477
C10	H29	1.091882
C11	C15	1.527519
C11	C14	1.526120
C11	H30	1.095943
C12	H32	1.091581
C12	H31	1.089046
C13	C16	1.508929
C13	H34	1.094561
C13	H33	1.092636
C14	H36	1.092446
C14	H37	1.092265
C14	H38	1.088097
C15	H39	1.093083
C15	H40	1.091993
C15	H41	1.091961
C16	C19	1.396334
C16	C18	1.391075
C17	H42	1.078899
C18	C20	1.389873
C18	H43	1.081565
C19	C21	1.383890
C19	H44	1.083953
C20	C23	1.382422
C20	H45	1.081731
C21	C23	1.387247
C21	H46	1.081792
C22	H47	1.078763

Solvation input


CPCM Dielectric	-0.02584569Eh
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	-1400.16894795	Eh
Nuclear Repulsion	2114.65519952	Eh
Electronic Energy	-3514.82414746	Eh
One Electron Energy	-6113.42786109	Eh
Two Electron Energy	2598.60371363	Eh
Potential Energy	-2795.39871197	Eh
Kinetic Energy	1395.22976402	Eh
Virial Ratio	2.00354005
Dispersion correction	-0.026508905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.82264	47.13525	-1.68739
y	-3.06072	2.95689	-0.10382
z	4.26979	-5.25549	-0.98570
μ [Debye]			4.97419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16894795	Eh
Final Single Point Energy	-1400.19545685
CPCM Dielectric	-0.02584569	Eh
Nuclear Repulsion	2114.65519952	Eh
Dispersion correction	-0.026508905	Eh

Report data

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