ipconazole_RRR_CONF203_octanol

Title:	ipconazole_RRR_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208431
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_CONF203_octanol
Cl	5.822344	1.938927	-0.585342
O	-2.384987	-1.379461	-1.305483
N	-2.410430	1.342947	-0.045147
N	-2.526552	1.471236	-1.369350
N	-1.970363	3.429541	-0.451457
C	-1.822442	-1.061624	-0.049904
C	-1.763338	-2.352208	0.786053
C	-0.319775	-0.746312	-0.255522
C	-0.633474	-3.149411	0.107111
C	0.244227	-2.123258	-0.635927
C	-3.018265	-3.196457	1.071974
C	-2.625912	0.064716	0.607637
C	0.396918	-0.163795	0.975741
C	-3.948334	-2.563948	2.104918
C	-3.821184	-3.655599	-0.141936
C	1.759916	0.362620	0.622727
C	-2.081020	2.518543	0.489220
C	2.920655	-0.338212	0.933974
C	1.888213	1.569584	-0.063334
C	4.173027	0.137170	0.568173
C	3.127635	2.062619	-0.436173
C	-2.252067	2.737205	-1.568982
C	4.264979	1.335388	-0.118696
H	-1.395359	-2.046013	1.772592
H	-0.202992	-0.033560	-1.078406
H	-1.037467	-3.885278	-0.590154
H	-0.068983	-3.712075	0.852507
H	1.299931	-2.213611	-0.375334
H	0.183898	-2.273309	-1.713588
H	-2.617080	-4.102875	1.542918
H	-2.365729	0.193449	1.657000
H	-3.691103	-0.162918	0.562229
H	0.489311	-0.920637	1.758558
H	-0.181885	0.652966	1.412346
H	-2.402039	-0.569066	-1.835454
H	-4.702315	-3.282910	2.431834
H	-3.407055	-2.236632	2.995216
H	-4.490480	-1.703999	1.709236
H	-3.195553	-4.088441	-0.922974
H	-4.392429	-2.842358	-0.587611
H	-4.533564	-4.426460	0.160758
H	-1.936839	2.663538	1.548585
H	2.857443	-1.273213	1.477497
H	1.005531	2.148215	-0.311434
H	5.062313	-0.425246	0.819048
H	3.202381	3.002933	-0.965641
H	-2.254696	3.172721	-2.556010

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	1.734187
O2	C6	1.412075
O2	H35	0.968452
N3	C12	1.451356
N3	N4	1.335461
N3	C17	1.332698
N4	C22	1.310676
N5	C22	1.344451
N5	C17	1.314167
C6	C8	1.549099
C6	C7	1.538806
C6	C12	1.531851
C7	C9	1.540483
C7	C11	1.539269
C7	H24	1.096551
C8	C13	1.539150
C8	C10	1.535834
C8	H25	1.094893
C9	C10	1.541251
C9	H26	1.091279
C9	H27	1.091264
C10	H28	1.091139
C10	H29	1.089728
C11	C14	1.527111
C11	C15	1.526128
C11	H30	1.097420
C12	H32	1.090189
C12	H31	1.088775
C13	C16	1.503162
C13	H33	1.092771
C13	H34	1.092124
C14	H37	1.092131
C14	H36	1.091910
C14	H38	1.090871
C15	H41	1.092399
C15	H39	1.090315
C15	H40	1.089178
C16	C19	1.394239
C16	C18	1.391170
C17	H42	1.078919
C18	C20	1.388609
C18	H43	1.083347
C19	C21	1.385012
C19	H44	1.084202
C20	C23	1.384186
C20	H45	1.081702
C21	C23	1.386798
C21	H46	1.081718
C22	H47	1.078844

Solvation input


CPCM Dielectric	-0.02473341Eh
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	-1400.16587490	Eh
Nuclear Repulsion	2130.95037479	Eh
Electronic Energy	-3531.11624968	Eh
One Electron Energy	-6145.87658113	Eh
Two Electron Energy	2614.76033145	Eh
Potential Energy	-2795.40531437	Eh
Kinetic Energy	1395.23943948	Eh
Virial Ratio	2.00353089
Dispersion correction	-0.027614167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.90579	34.11348	-0.79231
y	-29.37017	28.53215	-0.83802
z	9.78364	-8.09427	1.68936
μ [Debye]			5.19918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1658749	Eh
Final Single Point Energy	-1400.19348906
CPCM Dielectric	-0.02473341	Eh
Nuclear Repulsion	2130.95037479	Eh
Dispersion correction	-0.027614167	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License