ipconazole_RSR_CONF65_octanol

Title:	ipconazole_RSR_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208140
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_CONF65_octanol
Cl	5.375128	0.813455	0.945533
O	-1.745102	1.345948	1.160664
N	-0.188485	-1.786753	0.157808
N	-0.971994	-2.853212	-0.018810
N	0.998489	-3.160852	-1.033350
C	-1.587429	0.306539	0.213522
C	-2.925905	-0.361963	-0.167113
C	-1.104946	0.863756	-1.150643
C	-3.575008	0.675173	-1.082681
C	-2.406393	1.227477	-1.909852
C	-3.801808	-0.953949	0.946148
C	-0.611500	-0.641509	0.927397
C	-0.148597	2.061049	-1.111103
C	-4.463407	0.057806	1.879009
C	-4.867578	-1.857575	0.328297
C	1.231947	1.775996	-0.591765
C	0.984783	-1.988846	-0.446617
C	2.193583	1.208216	-1.425119
C	1.591755	2.055801	0.724432
C	3.467960	0.910500	-0.965145
C	2.859751	1.763669	1.205519
C	-0.223283	-3.646760	-0.740988
C	3.788897	1.187196	0.354561
H	-2.652381	-1.205095	-0.811239
H	-0.611385	0.051289	-1.692933
H	-4.056756	1.473710	-0.510488
H	-4.356608	0.242296	-1.706221
H	-2.390779	0.790329	-2.908713
H	-2.494122	2.307026	-2.048920
H	-3.161507	-1.600023	1.556675
H	-1.067815	-1.007972	1.847728
H	0.288628	-0.102366	1.217429
H	-0.600077	2.874274	-0.539007
H	-0.060544	2.430972	-2.136409
H	-2.451534	1.937236	0.879410
H	-5.093371	0.766367	1.336242
H	-5.111983	-0.457172	2.590958
H	-3.742153	0.628754	2.460750
H	-4.421542	-2.622239	-0.310994
H	-5.580164	-1.292715	-0.277642
H	-5.440629	-2.372681	1.101833
H	1.787305	-1.267207	-0.428859
H	1.949191	0.989832	-2.458311
H	0.867007	2.499077	1.395942
H	4.197685	0.467985	-1.630088
H	3.115108	1.984673	2.233297
H	-0.568690	-4.616530	-1.064833

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	1.733511
O2	C6	1.415030
O2	H35	0.963209
N3	C12	1.443188
N3	C17	1.335189
N3	N4	1.335071
N4	C22	1.308368
N5	C22	1.346963
N5	C17	1.310741
C6	C8	1.550557
C6	C7	1.543793
C6	C12	1.536506
C7	C11	1.535254
C7	C9	1.528153
C7	H24	1.095712
C8	C10	1.549986
C8	C13	1.532866
C8	H25	1.094433
C9	C10	1.534572
C9	H26	1.094142
C9	H27	1.089533
C10	H29	1.091999
C10	H28	1.090443
C11	C15	1.527791
C11	C14	1.526955
C11	H30	1.095509
C12	H31	1.090655
C12	H32	1.088588
C13	C16	1.502288
C13	H34	1.093549
C13	H33	1.092000
C14	H36	1.092479
C14	H37	1.092119
C14	H38	1.088399
C15	H40	1.092707
C15	H39	1.091949
C15	H41	1.091824
C16	C18	1.393412
C16	C19	1.392884
C17	H42	1.079407
C18	C20	1.387173
C18	H43	1.083930
C19	C21	1.387299
C19	H44	1.082903
C20	C23	1.386068
C20	H45	1.081881
C21	C23	1.385555
C21	H46	1.081840
C22	H47	1.079183

Solvation input


CPCM Dielectric	-0.02234683Eh
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	-1400.16518942	Eh
Nuclear Repulsion	2178.95058703	Eh
Electronic Energy	-3579.11577645	Eh
One Electron Energy	-6241.82991734	Eh
Two Electron Energy	2662.71414089	Eh
Potential Energy	-2795.41186252	Eh
Kinetic Energy	1395.24667311	Eh
Virial Ratio	2.00352519
Dispersion correction	-0.029279174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.52071	45.00205	-1.51867
y	1.61887	-0.02432	1.59455
z	-3.13662	2.74938	-0.38724
μ [Debye]			5.68300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16518942	Eh
Final Single Point Energy	-1400.19446859
CPCM Dielectric	-0.02234683	Eh
Nuclear Repulsion	2178.95058703	Eh
Dispersion correction	-0.029279174	Eh

Report data

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