ipconazole_RSS_CONF14_octanol

Title:	ipconazole_RSS_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436455
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_CONF14_octanol
Cl	5.330230	-3.170268	0.434870
O	-1.915868	1.386328	-1.577856
N	-0.898052	2.569614	0.784510
N	0.063461	2.388038	1.694280
N	0.582409	4.097038	0.347786
C	-1.962995	0.652991	-0.374250
C	-3.165809	-0.332526	-0.331661
C	-0.698538	-0.248024	-0.129280
C	-2.646250	-1.506116	0.495718
C	-1.226027	-1.679710	-0.021553
C	-4.534470	0.226264	0.077211
C	-2.064052	1.712141	0.725857
C	0.418994	-0.064361	-1.156499
C	-5.561763	-0.897046	0.202208
C	-5.054177	1.269782	-0.910285
C	1.647857	-0.843258	-0.779887
C	-0.575042	3.591864	-0.010777
C	1.945411	-2.068963	-1.367086
C	2.515283	-0.357265	0.196723
C	3.071263	-2.793087	-0.999159
C	3.646179	-1.061989	0.576390
C	0.929904	3.323005	1.393354
C	3.914828	-2.280372	-0.028247
H	-3.274864	-0.712625	-1.359799
H	-0.283245	0.014950	0.848076
H	-3.248021	-2.406840	0.373016
H	-2.643547	-1.262361	1.564032
H	-0.604915	-2.306659	0.619230
H	-1.254626	-2.156938	-1.007219
H	-4.449362	0.693058	1.065511
H	-2.163612	1.243835	1.703666
H	-2.933844	2.350350	0.575841
H	0.679688	0.993205	-1.240317
H	0.079955	-0.382719	-2.146321
H	-1.965326	0.779389	-2.323537
H	-5.307426	-1.607509	0.989117
H	-5.656611	-1.455475	-0.732962
H	-6.547296	-0.492714	0.441475
H	-6.034376	1.637148	-0.600038
H	-5.168791	0.837774	-1.907801
H	-4.402343	2.136995	-1.009132
H	-1.202885	3.935651	-0.816688
H	1.294360	-2.472918	-2.132978
H	2.308345	0.594259	0.672820
H	3.284922	-3.743147	-1.470228
H	4.309121	-0.661579	1.331645
H	1.842292	3.454629	1.954366

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	1.734865
O2	H35	0.962736
O2	C6	1.410203
N3	N4	1.336098
N3	C17	1.334845
N3	C12	1.448536
N4	C22	1.309749
N5	C17	1.312807
N5	C22	1.346511
C6	C12	1.530440
C6	C7	1.555577
C6	C8	1.571843
C7	C11	1.533837
C7	H24	1.101561
C7	C9	1.527027
C8	C13	1.528983
C8	H25	1.094006
C8	C10	1.529567
C9	H26	1.090178
C9	H27	1.095773
C9	C10	1.521426
C10	H29	1.095492
C10	H28	1.090618
C11	H30	1.096301
C11	C15	1.527800
C11	C14	1.527344
C12	H31	1.088730
C12	H32	1.089199
C13	H33	1.092443
C13	C16	1.502871
C13	H34	1.093639
C14	H38	1.091791
C14	H36	1.090262
C14	H37	1.093335
C15	H39	1.091788
C15	H41	1.089365
C15	H40	1.093072
C16	C19	1.393694
C16	C18	1.391292
C17	H42	1.077900
C18	C20	1.388261
C18	H43	1.083346
C19	H44	1.083923
C19	C21	1.385536
C20	H45	1.081744
C20	C23	1.384611
C21	C23	1.386440
C21	H46	1.081772
C22	H47	1.079125

Solvation input


CPCM Dielectric	-0.02646396Eh
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	-1400.17068552	Eh
Nuclear Repulsion	2116.99770099	Eh
Electronic Energy	-3517.16838651	Eh
One Electron Energy	-6118.06864616	Eh
Two Electron Energy	2600.90025965	Eh
Potential Energy	-2795.40549519	Eh
Kinetic Energy	1395.23480967	Eh
Virial Ratio	2.00353767
Dispersion correction	-0.027334931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.73268	45.13295	-2.59973
y	3.69514	-4.67748	-0.98234
z	-4.64793	3.92291	-0.72502
μ [Debye]			7.30043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17068552	Eh
Final Single Point Energy	-1400.19802045
CPCM Dielectric	-0.02646396	Eh
Nuclear Repulsion	2116.99770099	Eh
Dispersion correction	-0.027334931	Eh

Report data

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