ipconazole_RSR_CONF327_water

Title:	ipconazole_RSR_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208063
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_CONF327_water
Cl	5.462468	2.995853	-0.989287
O	-2.268926	0.214768	2.014552
N	-0.950516	-2.759239	0.266129
N	0.345961	-2.802554	-0.052969
N	-0.830841	-4.168380	-1.387434
C	-1.779833	-0.456133	0.868639
C	-2.740550	-0.340742	-0.328740
C	-0.560073	0.327429	0.370531
C	-2.589650	1.123828	-0.765491
C	-1.162032	1.539377	-0.355250
C	-4.179573	-0.857678	-0.129995
C	-1.464570	-1.897270	1.304456
C	0.465938	0.678684	1.446440
C	-5.158393	0.154069	0.464756
C	-4.738817	-1.375104	-1.453524
C	1.714712	1.266319	0.853110
C	-1.633625	-3.573799	-0.538443
C	1.960270	2.635380	0.885039
C	2.652498	0.444121	0.230541
C	3.106561	3.177335	0.319594
C	3.804269	0.964403	-0.338037
C	0.365457	-3.656950	-1.043726
C	4.021233	2.333154	-0.287079
H	-2.292767	-0.952701	-1.121310
H	-0.063290	-0.302858	-0.372424
H	-3.318246	1.758379	-0.261728
H	-2.765034	1.238234	-1.835468
H	-0.553760	1.825469	-1.213105
H	-1.192320	2.407747	0.306459
H	-4.142299	-1.714266	0.555278
H	-2.366304	-2.371869	1.696237
H	-0.740746	-1.889914	2.118788
H	0.733740	-0.219093	2.010604
H	0.033877	1.382525	2.159973
H	-3.078934	-0.215830	2.309233
H	-5.388106	0.951067	-0.244532
H	-6.100387	-0.338898	0.709655
H	-4.796601	0.629600	1.376039
H	-4.766597	-0.583472	-2.205666
H	-5.756870	-1.749838	-1.333277
H	-4.134843	-2.189895	-1.857793
H	-2.699352	-3.721158	-0.457536
H	1.249806	3.298316	1.363530
H	2.482601	-0.625627	0.190774
H	3.280932	4.244043	0.357820
H	4.523974	0.309265	-0.809815
H	1.286035	-3.928837	-1.535770

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	1.734769
O2	C6	1.415075
O2	H35	0.963517
N3	C12	1.444079
N3	N4	1.335871
N3	C17	1.333222
N4	C22	1.308423
N5	C22	1.345669
N5	C17	1.311020
C6	C7	1.539483
C6	C12	1.538247
C6	C8	1.532937
C7	C11	1.541918
C7	C9	1.535737
C7	H24	1.096891
C8	C10	1.535555
C8	C13	1.527632
C8	H25	1.093635
C9	C10	1.542424
C9	H27	1.090275
C9	H26	1.089626
C10	H29	1.092173
C10	H28	1.089843
C11	C14	1.528218
C11	C15	1.527158
C11	H30	1.097603
C12	H31	1.091724
C12	H32	1.089547
C13	C16	1.502262
C13	H33	1.093619
C13	H34	1.091420
C14	H36	1.091358
C14	H37	1.091029
C14	H38	1.089706
C15	H39	1.092323
C15	H41	1.091834
C15	H40	1.091475
C16	C19	1.393931
C16	C18	1.391275
C17	H42	1.078904
C18	C20	1.388318
C18	H43	1.083142
C19	C21	1.385839
C19	H44	1.083885
C20	C23	1.384673
C20	H45	1.081542
C21	C23	1.386777
C21	H46	1.081552
C22	H47	1.078654

Solvation input


CPCM Dielectric	-0.03120566Eh
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	-1400.15787995	Eh
Nuclear Repulsion	2113.76334124	Eh
Electronic Energy	-3513.92122120	Eh
One Electron Energy	-6111.69830889	Eh
Two Electron Energy	2597.77708769	Eh
Potential Energy	-2795.42556095	Eh
Kinetic Energy	1395.26768099	Eh
Virial Ratio	2.00350485
Dispersion correction	-0.027350529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.51234	42.97010	-2.54223
y	-6.68843	6.37229	-0.31614
z	3.09602	-2.02521	1.07081
μ [Debye]			7.05757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15787995	Eh
Final Single Point Energy	-1400.18523048
CPCM Dielectric	-0.03120566	Eh
Nuclear Repulsion	2113.76334124	Eh
Dispersion correction	-0.027350529	Eh

Report data

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