ipconazole_RSR_CONF160_octanol

Title:	ipconazole_RSR_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208191
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_CONF160_octanol
Cl	5.341095	3.217761	-0.516785
O	-1.801475	-1.244067	1.397680
N	-0.831024	-2.812719	-0.761409
N	0.294062	-2.684136	-1.470542
N	0.488401	-4.362913	-0.004451
C	-1.906484	-0.737219	0.087089
C	-3.159429	0.178703	-0.110321
C	-0.665902	0.175596	-0.192797
C	-2.600810	1.595509	0.012214
C	-1.259527	1.497725	-0.690402
C	-4.372036	-0.103139	0.788634
C	-1.942817	-1.902182	-0.917851
C	0.253324	0.376356	1.022007
C	-5.438385	0.974497	0.602226
C	-5.008457	-1.469771	0.535196
C	1.518046	1.097731	0.646135
C	-0.697309	-3.813118	0.111104
C	1.759296	2.409067	1.043262
C	2.489382	0.459209	-0.124336
C	2.928760	3.070218	0.691040
C	3.663067	1.099640	-0.486332
C	1.054257	-3.632458	-0.983766
C	3.873088	2.406775	-0.072937
H	-3.492805	0.053449	-1.150575
H	-0.056514	-0.273153	-0.979977
H	-2.469999	1.865797	1.065913
H	-3.251767	2.347706	-0.434234
H	-1.417314	1.458399	-1.771930
H	-0.605883	2.351586	-0.503198
H	-4.048932	-0.055231	1.835175
H	-1.919053	-1.525041	-1.939484
H	-2.862094	-2.480079	-0.816183
H	0.523465	-0.591400	1.448379
H	-0.262830	0.929818	1.810580
H	-2.617416	-1.692804	1.642099
H	-6.319324	0.752520	1.207613
H	-5.086966	1.961949	0.901228
H	-5.764176	1.037415	-0.439254
H	-5.890261	-1.604592	1.163704
H	-4.353407	-2.317114	0.749519
H	-5.330044	-1.567785	-0.504506
H	-1.480098	-4.116015	0.788193
H	1.027072	2.932021	1.646803
H	2.331889	-0.562926	-0.449916
H	3.096079	4.089085	1.013928
H	4.404730	0.582554	-1.080323
H	2.052152	-3.807520	-1.355406

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	1.734861
O2	C6	1.409103
O2	H35	0.962738
N3	C12	1.445557
N3	N4	1.336122
N3	C17	1.334150
N4	C22	1.309260
N5	C22	1.346408
N5	C17	1.312073
C6	C8	1.565443
C6	C7	1.564530
C6	C12	1.538949
C7	C11	1.535569
C7	C9	1.527877
C7	H24	1.099526
C8	C13	1.536564
C8	C10	1.532327
C8	H25	1.091962
C9	C10	1.517324
C9	H26	1.095650
C9	H27	1.090349
C10	H28	1.093685
C10	H29	1.091501
C11	C15	1.528707
C11	C14	1.527464
C11	H30	1.096330
C12	H32	1.090583
C12	H31	1.089281
C13	C16	1.503723
C13	H34	1.092970
C13	H33	1.091476
C14	H38	1.093059
C14	H36	1.091705
C14	H37	1.089935
C15	H41	1.092705
C15	H40	1.092252
C15	H39	1.091227
C16	C19	1.394571
C16	C18	1.391227
C17	H42	1.078404
C18	C20	1.388822
C18	H43	1.083464
C19	C21	1.385182
C19	H44	1.084235
C20	C23	1.384042
C20	H45	1.081824
C21	C23	1.386941
C21	H46	1.081789
C22	H47	1.079147

Solvation input


CPCM Dielectric	-0.02746209Eh
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	-1400.16790209	Eh
Nuclear Repulsion	2109.90869419	Eh
Electronic Energy	-3510.07659629	Eh
One Electron Energy	-6104.12489101	Eh
Two Electron Energy	2594.04829472	Eh
Potential Energy	-2795.40114899	Eh
Kinetic Energy	1395.23324690	Eh
Virial Ratio	2.00353680
Dispersion correction	-0.026787906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.37479	45.08770	-3.28709
y	-4.61339	4.87780	0.26440
z	4.30352	-4.21476	0.08876
μ [Debye]			8.38514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16790209	Eh
Final Single Point Energy	-1400.19469
CPCM Dielectric	-0.02746209	Eh
Nuclear Repulsion	2109.90869419	Eh
Dispersion correction	-0.026787906	Eh

Report data

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