ipconazole_RSR_CONF183_water

Title:	ipconazole_RSR_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208086
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_CONF183_water
Cl	5.255139	3.059314	-1.330018
O	-2.214517	0.180664	2.028980
N	-0.829009	-2.868163	0.507687
N	-1.446555	-3.547626	-0.461664
N	0.765173	-3.914713	-0.541365
C	-1.794254	-0.563174	0.901807
C	-2.810469	-0.522063	-0.275816
C	-0.554231	0.146066	0.338138
C	-2.299852	0.582798	-1.230685
C	-1.155171	1.273693	-0.493502
C	-4.292175	-0.405311	0.132458
C	-1.522351	-1.989402	1.421437
C	0.482540	0.576564	1.375403
C	-4.762595	1.010077	0.471490
C	-5.177985	-0.976156	-0.971746
C	1.687129	1.195274	0.725309
C	0.483086	-3.096523	0.442945
C	2.644983	0.403996	0.095212
C	1.858622	2.575985	0.701995
C	3.742724	0.965404	-0.538419
C	2.949554	3.159001	0.073201
C	-0.453104	-4.154732	-1.058736
C	3.884636	2.344480	-0.543427
H	-2.720085	-1.480235	-0.792171
H	-0.069883	-0.543627	-0.364716
H	-3.078514	1.281436	-1.536164
H	-1.918682	0.128498	-2.147294
H	-0.431989	1.728579	-1.171214
H	-1.528790	2.067465	0.159814
H	-4.453098	-1.039307	1.015748
H	-2.461092	-2.471017	1.701221
H	-0.914961	-1.931630	2.325210
H	0.797302	-0.284466	1.973251
H	0.040704	1.291057	2.071218
H	-3.080971	-0.131951	2.311356
H	-4.830418	1.631756	-0.423082
H	-5.762140	0.978659	0.908349
H	-4.112926	1.525532	1.176624
H	-6.235276	-0.892784	-0.713121
H	-4.964224	-2.030756	-1.153425
H	-5.028644	-0.440976	-1.912756
H	1.186606	-2.672928	1.142840
H	2.542315	-0.675128	0.096762
H	1.128933	3.215108	1.183966
H	4.477448	0.333449	-1.018369
H	3.064691	4.234334	0.068281
H	-0.616394	-4.807442	-1.901703

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	1.734356
O2	C6	1.414367
O2	H35	0.963435
N3	C12	1.444951
N3	N4	1.335168
N3	C17	1.333392
N4	C22	1.308441
N5	C22	1.345169
N5	C17	1.310677
C6	C7	1.556014
C6	C12	1.542100
C6	C8	1.535709
C7	C9	1.547004
C7	C11	1.541354
C7	H24	1.092193
C8	C13	1.528444
C8	C10	1.524564
C8	H25	1.097394
C9	C10	1.526784
C9	H27	1.091719
C9	H26	1.089829
C10	H29	1.093840
C10	H28	1.090508
C11	C14	1.529562
C11	C15	1.526365
C11	H30	1.099113
C12	H31	1.091543
C12	H32	1.090443
C13	C16	1.502151
C13	H33	1.094472
C13	H34	1.090815
C14	H36	1.091487
C14	H37	1.091294
C14	H38	1.088567
C15	H41	1.092804
C15	H39	1.091651
C15	H40	1.091275
C16	C18	1.393064
C16	C19	1.391516
C17	H42	1.078993
C18	C20	1.386255
C18	H43	1.083998
C19	C21	1.387596
C19	H44	1.083153
C20	C23	1.386367
C20	H45	1.081452
C21	C23	1.384938
C21	H46	1.081491
C22	H47	1.078558

Solvation input


CPCM Dielectric	-0.03028233Eh
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	-1400.15693539	Eh
Nuclear Repulsion	2115.59212806	Eh
Electronic Energy	-3515.74906345	Eh
One Electron Energy	-6115.17328035	Eh
Two Electron Energy	2599.42421690	Eh
Potential Energy	-2795.42591121	Eh
Kinetic Energy	1395.26897583	Eh
Virial Ratio	2.00350324
Dispersion correction	-0.027242495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.99185	42.21093	-1.78091
y	-4.83167	4.91213	0.08046
z	4.61378	-3.28356	1.33021
μ [Debye]			5.65377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15693539	Eh
Final Single Point Energy	-1400.18417788
CPCM Dielectric	-0.03028233	Eh
Nuclear Repulsion	2115.59212806	Eh
Dispersion correction	-0.027242495	Eh

Report data

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