ipconazole_RRR_CONF91_octanol

Title:	ipconazole_RRR_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208405
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_CONF91_octanol
Cl	6.822756	-0.212445	0.089202
O	-1.700436	-0.077157	-1.702491
N	-3.356168	1.485314	0.099239
N	-4.126417	1.308317	1.176670
N	-5.393977	1.615399	-0.640513
C	-1.387147	0.037776	-0.332347
C	-2.027329	-1.135405	0.482522
C	0.135354	-0.095300	-0.074409
C	-0.851110	-1.874497	1.136384
C	0.226637	-0.807610	1.268585
C	-3.045307	-2.020044	-0.255476
C	-1.913983	1.390744	0.175179
C	0.969830	1.182017	-0.203788
C	-2.432493	-3.040384	-1.212310
C	-3.933722	-2.737905	0.758959
C	2.441343	0.880688	-0.135682
C	-4.125611	1.666101	-0.976423
C	3.115193	0.387294	-1.250531
C	3.157576	1.036828	1.046938
C	4.458823	0.051284	-1.192905
C	4.502920	0.705697	1.126248
C	-5.337299	1.393425	0.685866
C	5.142614	0.210903	0.002153
H	-2.582468	-0.671849	1.303457
H	0.494368	-0.802839	-0.832945
H	-0.478019	-2.677581	0.496292
H	-1.127087	-2.325772	2.090144
H	-0.001849	-0.121059	2.090788
H	1.217690	-1.221237	1.459171
H	-3.695729	-1.362582	-0.840752
H	-1.494970	2.215018	-0.405858
H	-1.640887	1.555894	1.216751
H	0.708521	1.891530	0.584909
H	0.752155	1.676984	-1.156123
H	-1.186397	0.571879	-2.195852
H	-1.701508	-2.600143	-1.888392
H	-1.942681	-3.855768	-0.675524
H	-3.213034	-3.493835	-1.826887
H	-4.689887	-3.346865	0.259509
H	-4.458278	-2.029774	1.403475
H	-3.354612	-3.404762	1.402201
H	-3.730322	1.838477	-1.963723
H	2.587346	0.261657	-2.188663
H	2.664123	1.423582	1.930283
H	4.962641	-0.328939	-2.071302
H	5.040083	0.834468	2.056182
H	-6.210978	1.297110	1.311600

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	1.734842
O2	C6	1.410197
O2	H35	0.963789
N3	C12	1.447276
N3	N4	1.336214
N3	C17	1.334832
N4	C22	1.309338
N5	C22	1.346019
N5	C17	1.313072
C6	C7	1.565311
C6	C8	1.549920
C6	C12	1.538071
C7	C11	1.537370
C7	C9	1.535345
C7	H24	1.094074
C8	C13	1.531218
C8	C10	1.522942
C8	H25	1.097670
C9	C10	1.522256
C9	H26	1.092638
C9	H27	1.090629
C10	H28	1.095252
C10	H29	1.090686
C11	C15	1.527640
C11	C14	1.527143
C11	H30	1.094465
C12	H31	1.092064
C12	H32	1.089371
C13	C16	1.503592
C13	H34	1.095133
C13	H33	1.092581
C14	H37	1.092202
C14	H38	1.092047
C14	H36	1.088686
C15	H41	1.092624
C15	H39	1.091819
C15	H40	1.091792
C16	C18	1.392982
C16	C19	1.391388
C17	H42	1.077371
C18	C20	1.386205
C18	H43	1.083743
C19	C21	1.387764
C19	H44	1.083223
C20	C23	1.386078
C20	H45	1.081658
C21	C23	1.384781
C21	H46	1.081621
C22	H47	1.078951

Solvation input


CPCM Dielectric	-0.02964944Eh
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	-1400.16810259	Eh
Nuclear Repulsion	2087.96141832	Eh
Electronic Energy	-3488.12952091	Eh
One Electron Energy	-6059.69068957	Eh
Two Electron Energy	2571.56116866	Eh
Potential Energy	-2795.40486154	Eh
Kinetic Energy	1395.23675895	Eh
Virial Ratio	2.00353441
Dispersion correction	-0.026895330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.92103	32.06159	1.14056
y	-13.77493	14.41810	0.64318
z	1.38482	-1.61289	-0.22807
μ [Debye]			3.37837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16810259	Eh
Final Single Point Energy	-1400.19499792
CPCM Dielectric	-0.02964944	Eh
Nuclear Repulsion	2087.96141832	Eh
Dispersion correction	-0.026895330	Eh

Report data

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