ipconazole_RSR_CONF12_water

Title:	ipconazole_RSR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436509
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_RSR_CONF12_water
Cl	5.180440	0.485515	0.782049
O	-1.413769	-0.294640	1.329045
N	0.041275	-1.941216	-0.653848
N	0.828268	-1.863689	0.425875
N	2.056451	-2.268837	-1.400897
C	-1.861670	-0.445319	0.002154
C	-3.419222	-0.498268	-0.037899
C	-1.430127	0.716871	-0.957293
C	-3.772855	0.188935	-1.361120
C	-2.731550	1.284797	-1.538706
C	-4.154190	0.049172	1.198839
C	-1.393504	-1.804670	-0.548966
C	-0.584332	1.829778	-0.332461
C	-4.052931	1.553718	1.421372
C	-5.623851	-0.363433	1.147237
C	0.847376	1.480486	-0.036950
C	0.789042	-2.172351	-1.730934
C	1.343197	1.460988	1.263612
C	1.729721	1.200067	-1.078134
C	2.673344	1.165595	1.526849
C	3.060931	0.904321	-0.837573
C	2.023418	-2.056001	-0.074270
C	3.520929	0.886887	0.469163
H	-3.717863	-1.551373	-0.092553
H	-0.851868	0.288383	-1.783374
H	-4.794159	0.573274	-1.381206
H	-3.701368	-0.529716	-2.181439
H	-2.610004	1.585300	-2.580468
H	-3.024822	2.180999	-0.987775
H	-3.718815	-0.444584	2.071460
H	-1.801339	-1.970712	-1.545610
H	-1.764245	-2.605363	0.093424
H	-1.068326	2.204760	0.570570
H	-0.587501	2.663323	-1.041280
H	-0.478872	-0.543117	1.371702
H	-4.548809	2.117187	0.628203
H	-4.543762	1.827047	2.357703
H	-3.022294	1.900751	1.486816
H	-6.149839	0.100543	0.310078
H	-6.144066	-0.063928	2.058828
H	-5.735110	-1.444869	1.047142
H	0.372958	-2.278635	-2.720306
H	0.684904	1.685609	2.093947
H	1.378176	1.215055	-2.103066
H	3.037593	1.152876	2.545223
H	3.727543	0.684493	-1.660184
H	2.902445	-2.059910	0.550140

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	1.735792
O2	C6	1.408531
O2	H35	0.968294
N3	C12	1.445073
N3	N4	1.338346
N3	C17	1.331425
N4	C22	1.309776
N5	C17	1.313225
N5	C22	1.343998
C6	C12	1.539723
C6	C7	1.558966
C6	C8	1.567627
C7	C11	1.539282
C7	H24	1.095994
C7	C9	1.532390
C8	C10	1.534367
C8	H25	1.095626
C8	C13	1.531126
C9	H26	1.091413
C9	C10	1.522093
C9	H27	1.092929
C10	H29	1.092113
C10	H28	1.091029
C11	C14	1.524281
C11	C15	1.527354
C11	H30	1.093075
C12	H32	1.091432
C12	H31	1.089586
C13	C16	1.503037
C13	H34	1.094181
C13	H33	1.091021
C14	H37	1.091943
C14	H38	1.089462
C14	H36	1.092021
C15	H40	1.091478
C15	H41	1.091742
C15	H39	1.092141
C16	C18	1.392006
C16	C19	1.393281
C17	H42	1.078554
C18	C20	1.387747
C18	H43	1.083171
C19	H44	1.083649
C19	C21	1.384722
C20	C23	1.383755
C20	H45	1.081631
C21	C23	1.385446
C21	H46	1.081381
C22	H47	1.078235

Solvation input


CPCM Dielectric	-0.02840865Eh
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	-1400.15575598	Eh
Nuclear Repulsion	2223.46009755	Eh
Electronic Energy	-3623.61585353	Eh
One Electron Energy	-6331.49693118	Eh
Two Electron Energy	2707.88107764	Eh
Potential Energy	-2795.42700569	Eh
Kinetic Energy	1395.27124970	Eh
Virial Ratio	2.00350076
Dispersion correction	-0.031148475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.19514	47.91758	-2.27756
y	5.66051	-5.62510	0.03541
z	-2.33298	0.92866	-1.40433
μ [Debye]			6.80171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15575598	Eh
Final Single Point Energy	-1400.18690446
CPCM Dielectric	-0.02840865	Eh
Nuclear Repulsion	2223.46009755	Eh
Dispersion correction	-0.031148475	Eh

Report data

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