ipconazole_RSR_CONF247_octanol

Title:	ipconazole_RSR_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208171
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_CONF247_octanol
Cl	5.225952	3.378872	-0.691092
O	-2.109930	-1.065832	1.511967
N	-0.722495	-2.732999	-0.525541
N	0.437935	-2.614063	-1.175603
N	0.531075	-4.317197	0.272580
C	-1.935927	-0.637734	0.178823
C	-3.175147	0.207998	-0.248229
C	-0.743691	0.344332	0.071197
C	-2.734204	1.688223	-0.126978
C	-1.348352	1.674674	0.502812
C	-4.497720	-0.085301	0.482607
C	-1.831719	-1.839399	-0.775962
C	0.506031	-0.013891	0.885659
C	-5.617073	0.775998	-0.103971
C	-4.940103	-1.545551	0.415031
C	1.684369	0.838893	0.505648
C	-0.652791	-3.753482	0.333506
C	2.068159	1.935150	1.271184
C	2.415064	0.551453	-0.645740
C	3.151719	2.724106	0.910519
C	3.501025	1.325730	-1.022148
C	1.158046	-3.582719	-0.665675
C	3.862050	2.409197	-0.235707
H	-3.354600	-0.006245	-1.308848
H	-0.467216	0.409771	-0.988013
H	-3.429777	2.281226	0.468290
H	-2.699922	2.152085	-1.114876
H	-0.739787	2.531363	0.209954
H	-1.428587	1.698436	1.593938
H	-4.376408	0.190353	1.535846
H	-1.735272	-1.494026	-1.803847
H	-2.742445	-2.433600	-0.719852
H	0.791216	-1.057885	0.749839
H	0.299255	0.120421	1.950845
H	-1.280253	-1.418507	1.851110
H	-6.557341	0.596180	0.421140
H	-5.415689	1.845357	-0.036655
H	-5.783160	0.539965	-1.158601
H	-4.251311	-2.225699	0.912787
H	-5.058477	-1.876462	-0.620578
H	-5.911247	-1.668384	0.899465
H	-1.477474	-4.055654	0.960691
H	1.519748	2.182330	2.172260
H	2.136634	-0.298265	-1.258846
H	3.436761	3.569847	1.521862
H	4.060956	1.082029	-1.915135
H	2.171647	-3.767281	-0.986634

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	1.734322
O2	C6	1.410963
O2	H35	0.963204
N3	C12	1.446240
N3	C17	1.335742
N3	N4	1.335412
N4	C22	1.310298
N5	C22	1.346430
N5	C17	1.312641
C6	C7	1.559905
C6	C8	1.548375
C6	C12	1.538334
C7	C9	1.549257
C7	C11	1.539268
C7	H24	1.096821
C8	C13	1.534105
C8	C10	1.523718
C8	H25	1.096652
C9	C10	1.522302
C9	H27	1.091918
C9	H26	1.090788
C10	H29	1.094330
C10	H28	1.090886
C11	C14	1.529333
C11	C15	1.527285
C11	H30	1.095452
C12	H32	1.088873
C12	H31	1.088638
C13	C16	1.503373
C13	H34	1.093351
C13	H33	1.090734
C14	H38	1.093408
C14	H36	1.091870
C14	H37	1.090237
C15	H40	1.093618
C15	H41	1.092193
C15	H39	1.088484
C16	C19	1.393640
C16	C18	1.391086
C17	H42	1.079246
C18	C20	1.388032
C18	H43	1.083416
C19	C21	1.385821
C19	H44	1.084178
C20	C23	1.384764
C20	H45	1.081789
C21	C23	1.386625
C21	H46	1.081822
C22	H47	1.079104

Solvation input


CPCM Dielectric	-0.02421824Eh
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	-1400.16835761	Eh
Nuclear Repulsion	2112.11679786	Eh
Electronic Energy	-3512.28515547	Eh
One Electron Energy	-6108.10242101	Eh
Two Electron Energy	2595.81726554	Eh
Potential Energy	-2795.39990148	Eh
Kinetic Energy	1395.23154388	Eh
Virial Ratio	2.00353835
Dispersion correction	-0.027120487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.89226	45.10027	-1.79199
y	-5.79774	5.98866	0.19092
z	3.82734	-3.81675	0.01059
μ [Debye]			4.58073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16835761	Eh
Final Single Point Energy	-1400.19547809
CPCM Dielectric	-0.02421824	Eh
Nuclear Repulsion	2112.11679786	Eh
Dispersion correction	-0.027120487	Eh

Report data

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