ipconazole_RRS_CONF13_octanol

Title:	ipconazole_RRS_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208335
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_RRS_CONF13_octanol
Cl	5.025072	1.254349	1.697457
O	-0.859582	0.085416	1.154525
N	-0.547019	-2.035866	-0.751339
N	-0.077029	-2.386063	-1.952546
N	1.148063	-3.332097	-0.338411
C	-1.662958	0.118376	-0.002727
C	-3.083268	0.633429	0.346984
C	-1.221715	1.207619	-1.004976
C	-3.650541	1.076234	-1.015465
C	-2.436663	1.373444	-1.914410
C	-4.042084	-0.262823	1.140142
C	-1.785176	-1.295687	-0.606408
C	0.092670	1.051821	-1.768022
C	-3.468401	-0.747172	2.468902
C	-5.348178	0.487690	1.397869
C	1.327783	1.100220	-0.904740
C	0.188777	-2.617816	0.201392
C	2.248769	0.057128	-0.901893
C	1.589578	2.202688	-0.088593
C	3.386244	0.092041	-0.107025
C	2.720640	2.258825	0.708966
C	0.939198	-3.158239	-1.657291
C	3.611339	1.195568	0.696576
H	-2.911228	1.530635	0.956234
H	-1.143459	2.120535	-0.401479
H	-4.294308	1.948563	-0.907343
H	-4.271765	0.286842	-1.446602
H	-2.386067	0.677486	-2.756078
H	-2.468620	2.373778	-2.347206
H	-4.293439	-1.141123	0.533047
H	-2.245423	-1.270929	-1.592660
H	-2.435687	-1.900872	0.023288
H	0.141985	1.876263	-2.486390
H	0.089321	0.138346	-2.365212
H	0.067409	0.160491	0.903568
H	-2.590661	-1.380763	2.350842
H	-3.181360	0.092373	3.106028
H	-4.213860	-1.330420	3.013152
H	-5.169277	1.405532	1.964323
H	-6.040070	-0.125195	1.978632
H	-5.861381	0.762875	0.475792
H	-0.012283	-2.508755	1.255148
H	2.088879	-0.799318	-1.543049
H	0.905129	3.042358	-0.073392
H	4.083803	-0.734504	-0.121415
H	2.904258	3.124211	1.331438
H	1.550742	-3.611967	-2.421713

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	1.733164
O2	C6	1.409160
O2	H35	0.963290
N3	C12	1.449794
N3	C17	1.337071
N3	N4	1.336573
N4	C22	1.310019
N5	C22	1.346587
N5	C17	1.312179
C6	C7	1.550760
C6	C8	1.544555
C6	C12	1.542382
C7	C9	1.540825
C7	C11	1.533524
C7	H24	1.098072
C8	C13	1.527783
C8	C10	1.526652
C8	H25	1.097155
C9	C10	1.539460
C9	H27	1.093132
C9	H26	1.089534
C10	H28	1.093308
C10	H29	1.090414
C11	C15	1.528259
C11	C14	1.526207
C11	H30	1.096884
C12	H32	1.089004
C12	H31	1.088638
C13	C16	1.507681
C13	H33	1.094618
C13	H34	1.091368
C14	H37	1.092318
C14	H38	1.091831
C14	H36	1.088946
C15	H39	1.093302
C15	H40	1.091617
C15	H41	1.090564
C16	C19	1.396448
C16	C18	1.391497
C17	H42	1.078295
C18	C20	1.388122
C18	H43	1.081733
C19	C21	1.385118
C19	H44	1.083396
C20	C23	1.383551
C20	H45	1.081653
C21	C23	1.387088
C21	H46	1.081702
C22	H47	1.078979

Solvation input


CPCM Dielectric	-0.02267947Eh
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	-1400.16467811	Eh
Nuclear Repulsion	2181.95531511	Eh
Electronic Energy	-3582.11999322	Eh
One Electron Energy	-6247.80962912	Eh
Two Electron Energy	2665.68963589	Eh
Potential Energy	-2795.39263652	Eh
Kinetic Energy	1395.22795841	Eh
Virial Ratio	2.00353829
Dispersion correction	-0.029194360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.02188	44.06855	-1.95334
y	2.76093	-1.67916	1.08177
z	-2.76932	2.09604	-0.67328
μ [Debye]			5.92792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16467811	Eh
Final Single Point Energy	-1400.19387247
CPCM Dielectric	-0.02267947	Eh
Nuclear Repulsion	2181.95531511	Eh
Dispersion correction	-0.029194360	Eh

Report data

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