ipconazole_RRS_CONF17_water

Title:	ipconazole_RRS_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208311
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_CONF17_water
Cl	5.008090	1.375475	1.761060
O	-0.827894	-0.003369	1.129285
N	-0.614808	-2.105586	-0.806028
N	-0.086379	-2.392273	-2.000173
N	1.034389	-3.461206	-0.378191
C	-1.643733	0.079475	-0.018970
C	-3.043456	0.626510	0.359036
C	-1.181514	1.179936	-0.998596
C	-3.610765	1.117512	-0.987644
C	-2.397804	1.393595	-1.895169
C	-4.021266	-0.261480	1.137844
C	-1.820347	-1.313980	-0.657673
C	0.130109	1.011883	-1.765055
C	-3.444972	-0.818362	2.436582
C	-5.292145	0.528559	1.445740
C	1.357438	1.089199	-0.894450
C	0.061450	-2.752086	0.144917
C	2.218410	0.007039	-0.738935
C	1.662087	2.268347	-0.211529
C	3.340034	0.081417	0.077702
C	2.778744	2.365927	0.600871
C	0.897813	-3.198511	-1.690271
C	3.609548	1.263633	0.743011
H	-2.841326	1.504072	0.987013
H	-1.079224	2.078046	-0.376730
H	-4.223176	2.008161	-0.852941
H	-4.262650	0.358045	-1.426992
H	-2.376704	0.709684	-2.747771
H	-2.403890	2.401321	-2.310797
H	-4.317016	-1.105463	0.503100
H	-2.271872	-1.246346	-1.645576
H	-2.499709	-1.907840	-0.048599
H	0.177071	1.823823	-2.496828
H	0.131641	0.086854	-2.343165
H	0.098179	-0.016137	0.862435
H	-2.606875	-1.495321	2.275610
H	-3.098586	-0.015964	3.091721
H	-4.209814	-1.377009	2.979684
H	-5.069636	1.410050	2.052552
H	-6.002269	-0.083185	2.004722
H	-5.800618	0.867993	0.542835
H	-0.197234	-2.704978	1.190524
H	2.031965	-0.911682	-1.278781
H	1.021810	3.135645	-0.319564
H	3.991927	-0.774996	0.183174
H	2.999222	3.292640	1.112969
H	1.540584	-3.618937	-2.447867

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	1.733451
O2	C6	1.411009
O2	H35	0.963838
N3	C12	1.449818
N3	N4	1.336940
N3	C17	1.334010
N4	C22	1.309463
N5	C22	1.345071
N5	C17	1.312670
C6	C7	1.549632
C6	C8	1.544127
C6	C12	1.543001
C7	C9	1.541580
C7	C11	1.533356
C7	H24	1.097874
C8	C13	1.528416
C8	C10	1.526059
C8	H25	1.097170
C9	C10	1.539837
C9	H27	1.093056
C9	H26	1.089242
C10	H28	1.093211
C10	H29	1.090090
C11	C15	1.527775
C11	C14	1.526091
C11	H30	1.096666
C12	H32	1.088657
C12	H31	1.088302
C13	C16	1.506741
C13	H33	1.094049
C13	H34	1.090822
C14	H37	1.092260
C14	H38	1.091801
C14	H36	1.089308
C15	H39	1.093050
C15	H40	1.091315
C15	H41	1.090412
C16	C19	1.396274
C16	C18	1.391592
C17	H42	1.078161
C18	C20	1.389413
C18	H43	1.081778
C19	C21	1.384355
C19	H44	1.083435
C20	C23	1.383079
C20	H45	1.081449
C21	C23	1.387621
C21	H46	1.081504
C22	H47	1.078825

Solvation input


CPCM Dielectric	-0.02641883Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15460290	Eh
Nuclear Repulsion	2177.96958840	Eh
Electronic Energy	-3578.12419130	Eh
One Electron Energy	-6239.82368055	Eh
Two Electron Energy	2661.69948925	Eh
Potential Energy	-2795.40548115	Eh
Kinetic Energy	1395.25087825	Eh
Virial Ratio	2.00351458
Dispersion correction	-0.029024677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.60517	43.54417	-2.06100
y	2.39774	-1.33090	1.06684
z	-2.86787	2.12594	-0.74193
μ [Debye]			6.19299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1546029	Eh
Final Single Point Energy	-1400.18362758
CPCM Dielectric	-0.02641883	Eh
Nuclear Repulsion	2177.9695884	Eh
Dispersion correction	-0.029024677	Eh

Report data

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