ipconazole_RSR_CONF48_octanol

Title:	ipconazole_RSR_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208148
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_CONF48_octanol
Cl	5.093022	3.274409	-0.518334
O	-2.070165	-1.457200	1.371521
N	-0.644644	-2.783918	-0.870541
N	-0.289499	-3.408989	0.256736
N	1.339836	-3.572641	-1.261712
C	-1.990574	-0.923642	0.073303
C	-3.272397	-0.093245	-0.262062
C	-0.787129	0.070294	-0.103203
C	-2.704645	1.071878	-1.077975
C	-1.427647	1.436249	-0.340948
C	-4.091489	0.322098	0.982984
C	-1.896681	-2.064589	-0.953767
C	0.245663	0.045726	1.025752
C	-4.933617	1.574402	0.750708
C	-5.020794	-0.814302	1.409152
C	1.462442	0.853209	0.669914
C	0.338347	-2.886374	-1.765154
C	1.616321	2.169184	1.095997
C	2.460948	0.304686	-0.132922
C	2.725779	2.921316	0.735737
C	3.576844	1.038057	-0.504318
C	0.907822	-3.866196	-0.022693
C	3.699080	2.347085	-0.065055
H	-3.944817	-0.689409	-0.891952
H	-0.262107	-0.192886	-1.029850
H	-3.398832	1.900814	-1.205109
H	-2.455032	0.728322	-2.087257
H	-0.781537	2.114324	-0.900128
H	-1.663574	1.925604	0.610197
H	-3.412831	0.540743	1.812576
H	-1.973950	-1.674197	-1.967514
H	-2.714914	-2.772134	-0.806346
H	0.560737	-0.979249	1.235734
H	-0.200190	0.429883	1.945534
H	-1.434990	-2.183847	1.452734
H	-5.578744	1.756872	1.612835
H	-4.330086	2.472276	0.614494
H	-5.583286	1.472267	-0.122383
H	-5.521253	-0.581467	2.351644
H	-4.494967	-1.757761	1.541559
H	-5.800544	-0.972587	0.658851
H	0.281731	-2.456940	-2.753204
H	0.861734	2.623605	1.726579
H	2.378140	-0.721345	-0.473937
H	2.826962	3.941793	1.080456
H	4.342028	0.589497	-1.123731
H	1.484163	-4.431931	0.692694

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	1.734493
O2	C6	1.405841
O2	H35	0.968534
N3	C12	1.446360
N3	N4	1.337010
N3	C17	1.333080
N4	C22	1.311753
N5	C22	1.344611
N5	C17	1.314305
C6	C8	1.570778
C6	C7	1.563681
C6	C12	1.538002
C7	C11	1.547114
C7	C9	1.531525
C7	H24	1.097416
C8	C13	1.530295
C8	C10	1.527291
C8	H25	1.097081
C9	C10	1.518782
C9	H27	1.094983
C9	H26	1.088666
C10	H29	1.095357
C10	H28	1.090837
C11	C15	1.528605
C11	C14	1.526891
C11	H30	1.093895
C12	H32	1.091723
C12	H31	1.089064
C13	C16	1.503064
C13	H33	1.092675
C13	H34	1.091953
C14	H38	1.093064
C14	H36	1.092130
C14	H37	1.090404
C15	H41	1.093625
C15	H39	1.092228
C15	H40	1.088182
C16	C19	1.393714
C16	C18	1.391767
C17	H42	1.078824
C18	C20	1.387943
C18	H43	1.083298
C19	C21	1.385999
C19	H44	1.084384
C20	C23	1.385036
C20	H45	1.081870
C21	C23	1.386163
C21	H46	1.081843
C22	H47	1.078890

Solvation input


CPCM Dielectric	-0.02370679Eh
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	-1400.16821505	Eh
Nuclear Repulsion	2128.64688421	Eh
Electronic Energy	-3528.81509926	Eh
One Electron Energy	-6141.35402987	Eh
Two Electron Energy	2612.53893060	Eh
Potential Energy	-2795.39176466	Eh
Kinetic Energy	1395.22354961	Eh
Virial Ratio	2.00354400
Dispersion correction	-0.027419905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.33369	43.73726	-1.59643
y	-3.40331	3.44467	0.04136
z	4.46591	-5.41963	-0.95372
μ [Debye]			4.72794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16821505	Eh
Final Single Point Energy	-1400.19563496
CPCM Dielectric	-0.02370679	Eh
Nuclear Repulsion	2128.64688421	Eh
Dispersion correction	-0.027419905	Eh

Report data

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