ipconazole_RRS_CONF23_octanol

Title:	ipconazole_RRS_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208329
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_RRS_CONF23_octanol
Cl	4.999832	1.195198	1.706559
O	-0.808294	0.093902	1.134961
N	-0.503847	-1.997094	-0.713792
N	-0.158198	-2.424586	-1.932676
N	1.288765	-3.185740	-0.406419
C	-1.663859	0.134701	0.022392
C	-3.099246	0.646411	0.339692
C	-1.236668	1.179097	-1.033418
C	-3.666883	1.018588	-1.042174
C	-2.451539	1.281195	-1.952434
C	-4.043338	-0.226094	1.174689
C	-1.758689	-1.305929	-0.489576
C	0.082783	1.019761	-1.782223
C	-3.472919	-0.610353	2.537322
C	-5.374465	0.497823	1.372769
C	1.315387	1.076104	-0.919192
C	0.364186	-2.465883	0.185827
C	2.278048	0.076567	-0.986919
C	1.543057	2.139413	-0.045974
C	3.413713	0.102016	-0.189978
C	2.669568	2.186112	0.759351
C	0.922604	-3.127645	-1.700750
C	3.595337	1.156192	0.687144
H	-2.948086	1.576545	0.906484
H	-1.181959	2.127040	-0.479820
H	-4.317850	1.890184	-0.979007
H	-4.280997	0.204360	-1.435504
H	-2.388525	0.538866	-2.752805
H	-2.497397	2.255086	-2.441142
H	-4.260150	-1.146285	0.618725
H	-2.304821	-1.350006	-1.429582
H	-2.320953	-1.904990	0.226800
H	0.131237	1.836482	-2.510933
H	0.083465	0.100442	-2.370060
H	-0.646461	0.992439	1.441414
H	-2.564632	-1.205950	2.469961
H	-3.238661	0.277359	3.130321
H	-4.202913	-1.194727	3.101336
H	-6.050623	-0.095515	1.991245
H	-5.888485	0.691873	0.430794
H	-5.229019	1.457925	1.875005
H	0.284854	-2.270694	1.241994
H	2.148306	-0.745937	-1.677878
H	0.835116	2.957607	0.015941
H	4.140601	-0.696252	-0.255631
H	2.821051	3.017793	1.434288
H	1.463493	-3.617694	-2.495412

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	1.735896
O2	C6	1.404089
O2	H35	0.963054
N3	C12	1.450038
N3	N4	1.337124
N3	C17	1.335125
N4	C22	1.310044
N5	C22	1.346381
N5	C17	1.312934
C6	C7	1.556555
C6	C8	1.545312
C6	C12	1.531835
C7	C9	1.539572
C7	C11	1.532904
C7	H24	1.099660
C8	C10	1.526737
C8	C13	1.525466
C8	H25	1.099118
C9	C10	1.540973
C9	H27	1.093074
C9	H26	1.089692
C10	H28	1.093443
C10	H29	1.090597
C11	C15	1.528133
C11	C14	1.526369
C11	H30	1.096747
C12	H32	1.090050
C12	H31	1.088032
C13	C16	1.505759
C13	H33	1.095627
C13	H34	1.091192
C14	H37	1.092958
C14	H38	1.092015
C14	H36	1.088236
C15	H41	1.093248
C15	H39	1.091674
C15	H40	1.090499
C16	C19	1.394622
C16	C18	1.389380
C17	H42	1.076978
C18	C20	1.387623
C18	H43	1.082021
C19	C21	1.385553
C19	H44	1.083723
C20	C23	1.383336
C20	H45	1.081623
C21	C23	1.386722
C21	H46	1.081749
C22	H47	1.078979

Solvation input


CPCM Dielectric	-0.02532578Eh
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	-1400.16410266	Eh
Nuclear Repulsion	2186.76594731	Eh
Electronic Energy	-3586.93004997	Eh
One Electron Energy	-6257.76222610	Eh
Two Electron Energy	2670.83217612	Eh
Potential Energy	-2795.40190417	Eh
Kinetic Energy	1395.23780150	Eh
Virial Ratio	2.00353080
Dispersion correction	-0.029250743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.71646	44.11416	-2.60229
y	3.67054	-2.08991	1.58063
z	-2.18425	2.05085	-0.13340
μ [Debye]			7.74649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16410266	Eh
Final Single Point Energy	-1400.19335341
CPCM Dielectric	-0.02532578	Eh
Nuclear Repulsion	2186.76594731	Eh
Dispersion correction	-0.029250743	Eh

Report data

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