ipconazole_RRR_CONF78_water

Title:	ipconazole_RRR_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208364
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_RRR_CONF78_water
Cl	5.899159	1.763372	-0.444602
O	-2.395198	-1.219705	-1.423549
N	-2.504308	1.471007	-0.103829
N	-2.571987	1.631622	-1.428881
N	-2.109317	3.583694	-0.435063
C	-1.866957	-0.926195	-0.143811
C	-1.859441	-2.214638	0.689773
C	-0.358739	-0.629254	-0.296600
C	-0.753231	-3.046977	0.027299
C	0.226114	-2.024485	-0.589561
C	-3.193838	-2.925600	0.967007
C	-2.693887	0.175537	0.520109
C	0.304060	0.016850	0.931162
C	-3.807361	-3.675051	-0.211608
C	-3.024512	-3.880224	2.147685
C	1.706754	0.458969	0.624993
C	-2.224923	2.638623	0.470084
C	2.814200	-0.211522	1.133042
C	1.926047	1.550664	-0.214038
C	4.106811	0.182673	0.813067
C	3.206857	1.959876	-0.546774
C	-2.325546	2.909878	-1.576827
C	4.290689	1.265322	-0.029615
H	-1.487187	-1.906265	1.674398
H	-0.207375	0.042621	-1.147122
H	-1.161743	-3.693112	-0.750249
H	-0.263141	-3.701138	0.748891
H	1.231153	-2.125218	-0.177117
H	0.322976	-2.183450	-1.663234
H	-3.913802	-2.160643	1.280226
H	-2.438599	0.288609	1.572443
H	-3.753640	-0.080976	0.474077
H	0.315649	-0.679245	1.772925
H	-0.261583	0.890376	1.261998
H	-2.390816	-0.396037	-1.932327
H	-3.168513	-4.493792	-0.548478
H	-4.759312	-4.118560	0.086455
H	-3.998383	-3.028633	-1.064417
H	-2.316628	-4.680273	1.918773
H	-3.973312	-4.351659	2.410184
H	-2.659223	-3.360594	3.035670
H	-2.128235	2.758246	1.537569
H	2.673953	-1.057482	1.794721
H	1.081316	2.098057	-0.618408
H	4.954951	-0.352782	1.217561
H	3.356003	2.808512	-1.200313
H	-2.305735	3.372302	-2.550903

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	1.734198
O2	C6	1.415244
O2	H35	0.968144
N3	C12	1.450338
N3	N4	1.336466
N3	C17	1.330699
N4	C22	1.310175
N5	C22	1.343283
N5	C17	1.313703
C6	C8	1.544746
C6	C7	1.534602
C6	C12	1.529188
C7	C11	1.537186
C7	C9	1.534718
C7	H24	1.096883
C8	C10	1.540957
C8	C13	1.537580
C8	H25	1.094402
C9	C10	1.544384
C9	H26	1.090391
C9	H27	1.090326
C10	H28	1.091036
C10	H29	1.089691
C11	C15	1.527737
C11	C14	1.525523
C11	H30	1.096181
C12	H32	1.091327
C12	H31	1.088744
C13	C16	1.502251
C13	H33	1.092359
C13	H34	1.091995
C14	H36	1.091762
C14	H37	1.091674
C14	H38	1.087028
C15	H39	1.092510
C15	H41	1.091773
C15	H40	1.091503
C16	C19	1.394224
C16	C18	1.390722
C17	H42	1.078509
C18	C20	1.388747
C18	H43	1.083114
C19	C21	1.385151
C19	H44	1.084769
C20	C23	1.384216
C20	H45	1.081512
C21	C23	1.387282
C21	H46	1.081453
C22	H47	1.078449

Solvation input


CPCM Dielectric	-0.02973433Eh
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	-1400.15749253	Eh
Nuclear Repulsion	2119.88214377	Eh
Electronic Energy	-3520.03963630	Eh
One Electron Energy	-6123.68115431	Eh
Two Electron Energy	2603.64151801	Eh
Potential Energy	-2795.43255010	Eh
Kinetic Energy	1395.27505757	Eh
Virial Ratio	2.00349926
Dispersion correction	-0.026965145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.58109	32.68565	-0.89544
y	-30.96009	30.22520	-0.73489
z	9.14989	-7.37304	1.77684
μ [Debye]			5.39139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15749253	Eh
Final Single Point Energy	-1400.18445767
CPCM Dielectric	-0.02973433	Eh
Nuclear Repulsion	2119.88214377	Eh
Dispersion correction	-0.026965145	Eh

Report data

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