ipconazole_RRR_CONF42_octanol

Title:	ipconazole_RRR_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436684
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF42_octanol
Cl	5.936973	1.638932	-0.506195
O	-2.476392	-1.170927	-1.313913
N	-2.550667	1.515349	-0.048218
N	-2.698176	1.629051	-1.370722
N	-2.205361	3.614857	-0.478521
C	-1.891536	-0.877474	-0.064084
C	-1.890703	-2.159081	0.800398
C	-0.387712	-0.578628	-0.266933
C	-0.567814	-2.883360	0.451899
C	0.158463	-1.978617	-0.552232
C	-3.169431	-3.018631	0.751709
C	-2.690332	0.237365	0.622613
C	0.308868	0.061499	0.946734
C	-3.280911	-3.965115	-0.441940
C	-3.297083	-3.822491	2.044333
C	1.721128	0.460492	0.623664
C	-2.257393	2.707800	0.470132
C	2.811344	-0.293721	1.045469
C	1.967654	1.593972	-0.149205
C	4.110071	0.059798	0.704920
C	3.255410	1.964782	-0.499769
C	-2.478968	2.903096	-1.585367
C	4.320516	1.187747	-0.069916
H	-1.808335	-1.808774	1.835527
H	-0.252719	0.089164	-1.124532
H	-0.726332	-3.879962	0.041417
H	0.033373	-3.021634	1.352518
H	1.244755	-2.037545	-0.466966
H	-0.089855	-2.270207	-1.573436
H	-4.025689	-2.335505	0.710991
H	-2.372116	0.383864	1.652958
H	-3.748455	-0.032452	0.647362
H	0.305437	-0.621826	1.799889
H	-0.229722	0.954027	1.270706
H	-2.539660	-0.342794	-1.813478
H	-4.275959	-4.414058	-0.469056
H	-3.120288	-3.464268	-1.393346
H	-2.569112	-4.790315	-0.373968
H	-2.442209	-4.489533	2.184295
H	-4.194901	-4.444196	2.038065
H	-3.354748	-3.173797	2.920854
H	-2.094879	2.866668	1.524928
H	2.653360	-1.175171	1.655405
H	1.140871	2.209319	-0.485661
H	4.943923	-0.541543	1.041493
H	3.423274	2.849268	-1.099449
H	-2.518788	3.330348	-2.575136

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	1.734024
O2	C6	1.410760
O2	H35	0.969212
N3	C12	1.450091
N3	C17	1.332905
N3	N4	1.335554
N4	C22	1.310464
N5	C22	1.344088
N5	C17	1.313546
C6	C7	1.545913
C6	C12	1.533784
C6	C8	1.546591
C7	C9	1.547923
C7	H24	1.095898
C7	C11	1.541539
C8	C10	1.529599
C8	H25	1.095283
C8	C13	1.538822
C9	H27	1.091632
C9	H26	1.089421
C9	C10	1.534378
C10	H29	1.090662
C10	H28	1.091226
C11	H30	1.096128
C11	C15	1.527535
C11	C14	1.527435
C12	H31	1.088271
C12	H32	1.092263
C13	C16	1.502680
C13	H34	1.091624
C13	H33	1.093077
C14	H37	1.087116
C14	H36	1.091973
C14	H38	1.091894
C15	H39	1.093318
C15	H41	1.091979
C15	H40	1.092078
C16	C18	1.391161
C16	C19	1.393872
C17	H42	1.079002
C18	C20	1.388395
C18	H43	1.083483
C19	C21	1.385175
C19	H44	1.084170
C20	C23	1.384531
C20	H45	1.081759
C21	H46	1.081716
C21	C23	1.386726
C22	H47	1.078783

Solvation input


CPCM Dielectric	-0.02495271Eh
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	-1400.16849825	Eh
Nuclear Repulsion	2118.28604329	Eh
Electronic Energy	-3518.45454153	Eh
One Electron Energy	-6120.51630020	Eh
Two Electron Energy	2602.06175867	Eh
Potential Energy	-2795.41433457	Eh
Kinetic Energy	1395.24583632	Eh
Virial Ratio	2.00352817
Dispersion correction	-0.027008525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.05017	32.20801	-0.84216
y	-30.65062	30.03245	-0.61817
z	9.25692	-7.59702	1.65990
μ [Debye]			4.98518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16849825	Eh
Final Single Point Energy	-1400.19550677
CPCM Dielectric	-0.02495271	Eh
Nuclear Repulsion	2118.28604329	Eh
Dispersion correction	-0.027008525	Eh

Report data

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