ipconazole_RSS_CONF8_octanol

Title:	ipconazole_RSS_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436446
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_RSS_CONF8_octanol
Cl	5.289281	0.181687	-0.549441
O	-1.243616	0.032559	-1.499924
N	-0.267354	1.560416	0.808596
N	0.589517	1.743261	-0.201423
N	1.602703	2.134971	1.748730
C	-1.815393	-0.094948	-0.219519
C	-3.307806	-0.441030	-0.420558
C	-1.263781	-1.296055	0.628613
C	-3.691819	-1.185261	0.850885
C	-2.501495	-2.114224	1.047249
C	-4.254182	0.670448	-0.906206
C	-1.652282	1.220212	0.556307
C	-0.236239	-2.181128	-0.081049
C	-4.904680	1.488236	0.208222
C	-5.349564	0.068815	-1.785058
C	1.139085	-1.587312	-0.216664
C	0.351890	1.797083	1.964885
C	1.905815	-1.331715	0.918592
C	1.697146	-1.298378	-1.458470
C	3.179940	-0.795850	0.827845
C	2.973093	-0.764761	-1.572655
C	1.699494	2.079991	0.408932
C	3.703252	-0.514298	-0.423767
H	-3.283297	-1.198359	-1.216369
H	-0.795133	-0.905202	1.537170
H	-4.635505	-1.725471	0.756178
H	-3.798155	-0.504552	1.700694
H	-2.411083	-2.496630	2.064849
H	-2.612626	-2.982440	0.390942
H	-3.674924	1.353142	-1.538734
H	-2.140665	1.160845	1.527738
H	-2.098226	2.049955	0.005552
H	-0.616501	-2.479274	-1.060320
H	-0.151247	-3.104004	0.501553
H	-0.397284	0.500195	-1.428498
H	-5.586775	0.879509	0.805771
H	-5.494519	2.302276	-0.218054
H	-4.191119	1.943481	0.895009
H	-5.946949	-0.662137	-1.233845
H	-4.931444	-0.438094	-2.656683
H	-6.033919	0.837454	-2.149976
H	-0.142847	1.718775	2.920438
H	1.508296	-1.555480	1.902039
H	1.132096	-1.492743	-2.362038
H	3.752383	-0.597811	1.724210
H	3.385738	-0.545654	-2.548545
H	2.605250	2.295267	-0.135778

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	1.736570
O2	H35	0.969568
O2	C6	1.408057
N3	C17	1.332846
N3	N4	1.337086
N3	C12	1.448245
N4	C22	1.310713
N5	C17	1.313554
N5	C22	1.344414
C6	C12	1.535629
C6	C8	1.570434
C6	C7	1.545149
C7	H24	1.098846
C7	C9	1.522469
C7	C11	1.538462
C8	C10	1.541620
C8	C13	1.530626
C8	H25	1.094474
C9	C10	1.522630
C9	H27	1.094005
C9	H26	1.091485
C10	H28	1.090834
C10	H29	1.094024
C11	C15	1.527810
C11	H30	1.096222
C11	C14	1.527702
C12	H32	1.091179
C12	H31	1.088908
C13	H34	1.094691
C13	C16	1.504169
C13	H33	1.091999
C14	H38	1.089997
C14	H36	1.092184
C14	H37	1.091917
C15	H41	1.091931
C15	H40	1.091564
C15	H39	1.093158
C16	C19	1.391760
C16	C18	1.393561
C17	H42	1.078878
C18	H43	1.084094
C18	C20	1.385201
C19	C21	1.387741
C19	H44	1.083279
C20	H45	1.081841
C20	C23	1.385518
C21	H46	1.081964
C21	C23	1.384127
C22	H47	1.078632

Solvation input


CPCM Dielectric	-0.02495899Eh
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	-1400.16873365	Eh
Nuclear Repulsion	2213.25572715	Eh
Electronic Energy	-3613.42446080	Eh
One Electron Energy	-6310.96507795	Eh
Two Electron Energy	2697.54061715	Eh
Potential Energy	-2795.40317561	Eh
Kinetic Energy	1395.23444196	Eh
Virial Ratio	2.00353653
Dispersion correction	-0.030529762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.76105	48.46231	-2.29874
y	-5.63945	5.10165	-0.53780
z	1.30406	-0.19475	1.10930
μ [Debye]			6.63014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16873365	Eh
Final Single Point Energy	-1400.19926341
CPCM Dielectric	-0.02495899	Eh
Nuclear Repulsion	2213.25572715	Eh
Dispersion correction	-0.030529762	Eh

Report data

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