ipconazole_RRR_CONF46_octanol

Title:	ipconazole_RRR_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208418
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_RRR_CONF46_octanol
Cl	6.128372	0.651647	-0.236080
O	-2.360844	-0.792165	-1.365395
N	-2.815050	1.611117	0.276954
N	-2.941162	1.903777	-1.020110
N	-2.702334	3.775670	0.169184
C	-1.987299	-0.762792	-0.010107
C	-2.246047	-2.144433	0.677322
C	-0.469507	-0.548898	0.185042
C	-1.053899	-2.363263	1.635554
C	-0.211468	-1.087296	1.584190
C	-2.520873	-3.325214	-0.269492
C	-2.877884	0.242231	0.749762
C	0.108469	0.839712	-0.090173
C	-1.364803	-3.714005	-1.186716
C	-2.962509	-4.538026	0.547233
C	1.611399	0.814470	-0.126485
C	-2.678954	2.738020	0.974191
C	2.368606	1.211107	0.971667
C	2.285491	0.362305	-1.258796
C	3.755399	1.163285	0.949573
C	3.669829	0.307367	-1.302314
C	-2.860743	3.211836	-1.040034
C	4.395490	0.710301	-0.191944
H	-3.157832	-2.047979	1.277647
H	0.003395	-1.240644	-0.524100
H	-0.442640	-3.205917	1.305720
H	-1.381459	-2.602966	2.647440
H	-0.532503	-0.363259	2.340108
H	0.845193	-1.281332	1.772144
H	-3.365584	-3.039525	-0.903332
H	-2.630645	0.262023	1.810226
H	-3.914878	-0.091973	0.669654
H	-0.210375	1.547434	0.677211
H	-0.261960	1.213622	-1.048044
H	-2.510693	0.116291	-1.670525
H	-1.042322	-2.894555	-1.826951
H	-0.494595	-4.066940	-0.629508
H	-1.667881	-4.533018	-1.843182
H	-3.263494	-5.360283	-0.105065
H	-3.813846	-4.304283	1.190404
H	-2.160361	-4.913796	1.187015
H	-2.563034	2.755197	2.046496
H	1.872925	1.569704	1.865943
H	1.723357	0.050888	-2.131620
H	4.324906	1.478856	1.813562
H	4.173615	-0.041915	-2.193661
H	-2.920724	3.773040	-1.959250

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	1.734436
O2	C6	1.406131
O2	H35	0.969975
N3	C12	1.449601
N3	N4	1.335638
N3	C17	1.332131
N4	C22	1.310680
N5	C22	1.343581
N5	C17	1.313507
C6	C7	1.564750
C6	C8	1.545162
C6	C12	1.542924
C7	C9	1.545093
C7	C11	1.538255
C7	H24	1.095922
C8	C13	1.529064
C8	C10	1.521207
C8	H25	1.097739
C9	C10	1.529843
C9	H26	1.092014
C9	H27	1.090260
C10	H28	1.094854
C10	H29	1.090646
C11	C15	1.527414
C11	C14	1.526092
C11	H30	1.094033
C12	H32	1.092459
C12	H31	1.089083
C13	C16	1.503580
C13	H34	1.092952
C13	H33	1.091517
C14	H38	1.092514
C14	H37	1.091928
C14	H36	1.088758
C15	H41	1.092687
C15	H40	1.092282
C15	H39	1.091875
C16	C19	1.393191
C16	C18	1.391625
C17	H42	1.078689
C18	C20	1.387793
C18	H43	1.083523
C19	C21	1.386111
C19	H44	1.083880
C20	C23	1.384909
C20	H45	1.081850
C21	C23	1.386312
C21	H46	1.081803
C22	H47	1.078659

Solvation input


CPCM Dielectric	-0.02567947Eh
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	-1400.16902297	Eh
Nuclear Repulsion	2114.46948832	Eh
Electronic Energy	-3514.63851129	Eh
One Electron Energy	-6112.98206090	Eh
Two Electron Energy	2598.34354960	Eh
Potential Energy	-2795.40783158	Eh
Kinetic Energy	1395.23880862	Eh
Virial Ratio	2.00353360
Dispersion correction	-0.026822352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.31175	29.22149	-1.09026
y	-26.53920	26.00021	-0.53899
z	5.63075	-4.13210	1.49865
μ [Debye]			4.90582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16902297	Eh
Final Single Point Energy	-1400.19584532
CPCM Dielectric	-0.02567947	Eh
Nuclear Repulsion	2114.46948832	Eh
Dispersion correction	-0.026822352	Eh

Report data

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