ipconazole_RSR_CONF83_octanol

Title:	ipconazole_RSR_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208133
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_CONF83_octanol
Cl	5.183067	1.008056	1.433492
O	-1.515885	1.276961	1.068899
N	-0.229001	-1.931341	-0.056932
N	0.526570	-1.997554	-1.154958
N	-0.331465	-4.009546	-0.682218
C	-1.426749	0.275680	0.074496
C	-2.791876	-0.374218	-0.236723
C	-1.018343	0.868923	-1.299387
C	-3.474317	0.678740	-1.108677
C	-2.352071	1.183035	-2.023420
C	-3.612816	-0.945756	0.930940
C	-0.413671	-0.705923	0.685086
C	-0.099252	2.094036	-1.251213
C	-4.350778	0.088921	1.776662
C	-4.607371	-1.979081	0.404957
C	1.230225	1.858434	-0.591301
C	-0.731163	-3.139045	0.213395
C	2.187154	1.047375	-1.197780
C	1.531149	2.409563	0.650505
C	3.401934	0.781579	-0.586429
C	2.743213	2.159343	1.278412
C	0.433630	-3.257702	-1.496394
C	3.668293	1.339258	0.654276
H	-2.567643	-1.216325	-0.905672
H	-0.498678	0.086545	-1.855993
H	-3.874049	1.496609	-0.501415
H	-4.320179	0.275859	-1.666789
H	-2.383184	0.674185	-2.987897
H	-2.455675	2.249645	-2.233570
H	-2.925813	-1.476850	1.600975
H	-0.752431	-0.990091	1.682202
H	0.559734	-0.233361	0.803252
H	-0.608836	2.930549	-0.767165
H	0.067772	2.410284	-2.285372
H	-2.140446	1.954599	0.790795
H	-4.887079	-0.406585	2.588671
H	-3.680372	0.815401	2.231916
H	-5.095205	0.635637	1.194016
H	-5.164741	-2.441194	1.222098
H	-4.107808	-2.780467	-0.143517
H	-5.338096	-1.526141	-0.269299
H	-1.365308	-3.334815	1.064224
H	1.982361	0.601250	-2.162917
H	0.807635	3.042937	1.147445
H	4.129241	0.145955	-1.073499
H	2.956306	2.596185	2.244967
H	0.943309	-3.650956	-2.362604

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	1.735342
O2	C6	1.413982
O2	H35	0.962607
N3	C12	1.444418
N3	C17	1.335587
N3	N4	1.334516
N4	C22	1.308889
N5	C22	1.346671
N5	C17	1.311355
C6	C8	1.551221
C6	C7	1.543631
C6	C12	1.537105
C7	C11	1.537542
C7	C9	1.527989
C7	H24	1.098598
C8	C10	1.549749
C8	C13	1.532302
C8	H25	1.091777
C9	C10	1.533135
C9	H26	1.094286
C9	H27	1.090543
C10	H29	1.092041
C10	H28	1.090923
C11	C15	1.527599
C11	C14	1.526562
C11	H30	1.096805
C12	H31	1.090757
C12	H32	1.088483
C13	C16	1.502831
C13	H34	1.094255
C13	H33	1.092581
C14	H38	1.092038
C14	H36	1.092018
C14	H37	1.088335
C15	H41	1.092582
C15	H40	1.092065
C15	H39	1.091755
C16	C18	1.393322
C16	C19	1.391539
C17	H42	1.079062
C18	C20	1.385672
C18	H43	1.082801
C19	C21	1.387796
C19	H44	1.082398
C20	C23	1.386110
C20	H45	1.081772
C21	C23	1.384868
C21	H46	1.081882
C22	H47	1.079232

Solvation input


CPCM Dielectric	-0.02413823Eh
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	-1400.16517105	Eh
Nuclear Repulsion	2180.12652396	Eh
Electronic Energy	-3580.29169502	Eh
One Electron Energy	-6244.55910460	Eh
Two Electron Energy	2664.26740959	Eh
Potential Energy	-2795.40942143	Eh
Kinetic Energy	1395.24425038	Eh
Virial Ratio	2.00352692
Dispersion correction	-0.029129328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.28801	43.26236	-2.02565
y	0.39817	0.80008	1.19825
z	-4.47779	4.33917	-0.13862
μ [Debye]			5.99255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16517105	Eh
Final Single Point Energy	-1400.19430038
CPCM Dielectric	-0.02413823	Eh
Nuclear Repulsion	2180.12652396	Eh
Dispersion correction	-0.029129328	Eh

Report data

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