ipconazole_RRR_CONF90_octanol

Title:	ipconazole_RRR_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208406
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_CONF90_octanol
Cl	6.290766	0.975363	-0.316567
O	-2.192624	-0.825260	-1.386784
N	-2.775762	1.416227	0.290955
N	-2.257388	2.487526	0.896610
N	-3.441955	3.111548	-0.894229
C	-1.741250	-0.877189	-0.050272
C	-1.941325	-2.310886	0.559517
C	-0.209537	-0.642035	0.018027
C	-0.529673	-2.816990	0.880146
C	0.264871	-1.549040	1.142790
C	-2.799715	-3.285340	-0.255964
C	-2.592686	0.076549	0.814011
C	0.284895	0.802750	0.092781
C	-2.745726	-4.684908	0.353993
C	-4.258109	-2.843346	-0.350378
C	1.782433	0.873625	-0.008346
C	-3.487956	1.806104	-0.771113
C	2.419073	0.745753	-1.240575
C	2.573206	1.036017	1.125032
C	3.800930	0.775568	-1.346209
C	3.957827	1.067580	1.041799
C	-2.674693	3.477377	0.150551
C	4.561043	0.935314	-0.197915
H	-2.448690	-2.178995	1.525425
H	0.184235	-1.076007	-0.911503
H	-0.101429	-3.343486	0.020613
H	-0.520483	-3.512314	1.720037
H	0.012497	-1.122898	2.120460
H	1.343874	-1.707053	1.129522
H	-2.386621	-3.348895	-1.267948
H	-2.168017	0.178318	1.812287
H	-3.584182	-0.361805	0.938545
H	-0.036607	1.267492	1.025655
H	-0.151284	1.393873	-0.718101
H	-1.708366	-0.140579	-1.859691
H	-3.387010	-5.371246	-0.203199
H	-1.741005	-5.109080	0.343954
H	-3.094856	-4.683436	1.390185
H	-4.379129	-1.873269	-0.829873
H	-4.714544	-2.786339	0.641913
H	-4.841767	-3.561312	-0.930577
H	-4.029948	1.124200	-1.406036
H	1.828898	0.625389	-2.141761
H	2.105108	1.142086	2.096379
H	4.275822	0.679440	-2.313432
H	4.553890	1.196144	1.935335
H	-2.420765	4.502680	0.371414

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	1.734250
O2	C6	1.411630
O2	H35	0.962775
N3	C12	1.449773
N3	C17	1.336867
N3	N4	1.335369
N4	C22	1.307881
N5	C22	1.346881
N5	C17	1.312043
C6	C7	1.570783
C6	C8	1.551163
C6	C12	1.543225
C7	C9	1.533527
C7	C11	1.533429
C7	H24	1.098996
C8	C13	1.528874
C8	C10	1.520793
C8	H25	1.098824
C9	C10	1.519203
C9	H26	1.095166
C9	H27	1.090402
C10	H28	1.095960
C10	H29	1.090592
C11	C14	1.527663
C11	C15	1.526822
C11	H30	1.094896
C12	H32	1.091205
C12	H31	1.089613
C13	C16	1.502621
C13	H34	1.094170
C13	H33	1.090689
C14	H38	1.093429
C14	H36	1.092139
C14	H37	1.090636
C15	H40	1.093720
C15	H41	1.092137
C15	H39	1.088858
C16	C18	1.392857
C16	C19	1.391488
C17	H42	1.077903
C18	C20	1.386209
C18	H43	1.083942
C19	C21	1.387479
C19	H44	1.083458
C20	C23	1.386315
C20	H45	1.081796
C21	C23	1.385011
C21	H46	1.081770
C22	H47	1.079123

Solvation input


CPCM Dielectric	-0.02572475Eh
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	-1400.16702383	Eh
Nuclear Repulsion	2097.72122975	Eh
Electronic Energy	-3497.88825358	Eh
One Electron Energy	-6079.08666788	Eh
Two Electron Energy	2581.19841430	Eh
Potential Energy	-2795.40565436	Eh
Kinetic Energy	1395.23863053	Eh
Virial Ratio	2.00353229
Dispersion correction	-0.026592789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.33574	33.83935	-0.49639
y	-27.76126	26.29688	-1.46438
z	4.69808	-4.21974	0.47834
μ [Debye]			4.11397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16702383	Eh
Final Single Point Energy	-1400.19361662
CPCM Dielectric	-0.02572475	Eh
Nuclear Repulsion	2097.72122975	Eh
Dispersion correction	-0.026592789	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License