ipconazole_RRS_CONF37_water

Title:	ipconazole_RRS_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208299
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_CONF37_water
Cl	5.227542	3.704231	-0.081319
O	-1.723845	-1.189153	1.749515
N	-1.173535	-2.785405	-0.566347
N	-0.242819	-3.012548	-1.497923
N	-0.209875	-4.639755	0.043879
C	-1.789932	-0.573536	0.480811
C	-2.925968	0.477767	0.455507
C	-0.563840	0.325634	0.218489
C	-2.539664	1.403255	-0.712880
C	-1.018278	1.259296	-0.901501
C	-4.382699	0.003835	0.393598
C	-2.053829	-1.634366	-0.606267
C	0.780150	-0.356787	-0.036219
C	-4.765436	-0.941154	1.528823
C	-5.317750	1.211980	0.405895
C	1.904744	0.640333	-0.047425
C	-1.142178	-3.764455	0.338980
C	2.422382	1.121176	-1.246423
C	2.436102	1.132778	1.142341
C	3.440195	2.063931	-1.268386
C	3.454989	2.073099	1.142878
C	0.307806	-4.125035	-1.085403
C	3.948976	2.531957	-0.068437
H	-2.809520	1.038501	1.391921
H	-0.460444	0.922207	1.134209
H	-2.826684	2.433561	-0.506210
H	-3.070962	1.111447	-1.622325
H	-0.785021	0.827782	-1.878627
H	-0.500628	2.217117	-0.856805
H	-4.543696	-0.516818	-0.557997
H	-1.976396	-1.211747	-1.606632
H	-3.069446	-2.014163	-0.502555
H	0.760170	-0.883062	-0.990367
H	0.982976	-1.110162	0.733672
H	-0.826536	-1.504754	1.903788
H	-5.824247	-1.199015	1.463822
H	-4.205777	-1.875625	1.515941
H	-4.601673	-0.472855	2.502135
H	-6.360950	0.893446	0.373147
H	-5.154599	1.872390	-0.445982
H	-5.182442	1.802213	1.315586
H	-1.822948	-3.822973	1.172242
H	2.030387	0.754280	-2.187028
H	2.055780	0.773827	2.091316
H	3.829326	2.422499	-2.211494
H	3.858775	2.438535	2.077159
H	1.114343	-4.589536	-1.630503

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	1.734682
O2	C6	1.411723
O2	H35	0.963622
N3	C12	1.449621
N3	N4	1.336286
N3	C17	1.333844
N4	C22	1.308047
N5	C22	1.344696
N5	C17	1.312411
C6	C7	1.548049
C6	C8	1.542926
C6	C12	1.541668
C7	C9	1.539768
C7	C11	1.533137
C7	H24	1.097658
C8	C13	1.528687
C8	C10	1.527290
C8	H25	1.097786
C9	C10	1.539778
C9	H27	1.092941
C9	H26	1.089322
C10	H28	1.093338
C10	H29	1.089670
C11	C15	1.527772
C11	C14	1.525853
C11	H30	1.096600
C12	H32	1.089257
C12	H31	1.088730
C13	C16	1.503025
C13	H34	1.096104
C13	H33	1.089845
C14	H38	1.092455
C14	H36	1.091695
C14	H37	1.089321
C15	H41	1.092804
C15	H39	1.091239
C15	H40	1.090162
C16	C19	1.392978
C16	C18	1.391674
C17	H42	1.077589
C18	C20	1.387520
C18	H43	1.083056
C19	C21	1.386483
C19	H44	1.083533
C20	C23	1.384841
C20	H45	1.081410
C21	C23	1.386311
C21	H46	1.081419
C22	H47	1.078609

Solvation input


CPCM Dielectric	-0.02939978Eh
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	-1400.15595604	Eh
Nuclear Repulsion	2103.31721805	Eh
Electronic Energy	-3503.47317410	Eh
One Electron Energy	-6090.22262546	Eh
Two Electron Energy	2586.74945136	Eh
Potential Energy	-2795.41793539	Eh
Kinetic Energy	1395.26197935	Eh
Virial Ratio	2.00350757
Dispersion correction	-0.026860667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.10315	42.53830	-1.56485
y	-4.79928	5.46056	0.66128
z	2.56547	-2.67020	-0.10473
μ [Debye]			4.32630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15595604	Eh
Final Single Point Energy	-1400.18281671
CPCM Dielectric	-0.02939978	Eh
Nuclear Repulsion	2103.31721805	Eh
Dispersion correction	-0.026860667	Eh

Report data

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