ipconazole_RSS_CONF97_water

Title:	ipconazole_RSS_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207980
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF97_water
Cl	4.641844	-4.805786	0.349684
O	-0.679048	1.755936	-1.701308
N	-1.527782	3.366308	0.637436
N	-1.777145	4.029877	-0.496598
N	-2.884254	4.968213	1.207154
C	-0.970863	1.192053	-0.433569
C	-2.420668	0.647695	-0.455915
C	-0.087314	-0.060463	-0.296045
C	-2.268995	-0.621341	-1.309903
C	-0.857547	-1.169702	-1.037036
C	-3.130998	0.413306	0.893359
C	-0.661659	2.201097	0.672052
C	1.355113	0.117152	-0.778281
C	-2.593033	-0.729864	1.749195
C	-4.624710	0.207034	0.647239
C	2.186782	-1.104940	-0.502972
C	-2.195907	3.934644	1.636973
C	2.649778	-1.378602	0.782898
C	2.499792	-2.006423	-1.516162
C	3.402245	-2.510485	1.055164
C	3.249833	-3.147245	-1.265234
C	-2.593980	4.975589	-0.103380
C	3.695805	-3.388555	0.022999
H	-3.039945	1.379625	-0.985643
H	-0.043120	-0.311898	0.766783
H	-2.372866	-0.367365	-2.364905
H	-3.043870	-1.359488	-1.097979
H	-0.889732	-2.078447	-0.435026
H	-0.359332	-1.438034	-1.970901
H	-3.044223	1.330466	1.484159
H	0.374137	2.536958	0.591745
H	-0.777678	1.751950	1.657080
H	1.812482	0.977824	-0.282049
H	1.367008	0.325372	-1.848542
H	-1.167714	2.590665	-1.766815
H	-1.564123	-0.577107	2.075877
H	-2.640252	-1.688836	1.229170
H	-3.195074	-0.828376	2.654254
H	-4.822896	-0.707803	0.084757
H	-5.056402	1.038598	0.087209
H	-5.167169	0.129894	1.590911
H	-2.146682	3.576819	2.653402
H	2.428051	-0.693467	1.592653
H	2.159615	-1.818769	-2.527207
H	3.757194	-2.700347	2.059011
H	3.482836	-3.832386	-2.069033
H	-2.993680	5.698338	-0.796914

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	1.735009
O2	C6	1.417844
O2	H35	0.969463
N3	C12	1.452269
N3	N4	1.337363
N3	C17	1.329839
N4	C22	1.310042
N5	C22	1.342316
N5	C17	1.314089
C6	C7	1.548793
C6	C8	1.538950
C6	C12	1.528455
C7	C11	1.542740
C7	C9	1.537125
C7	H24	1.095371
C8	C10	1.540369
C8	C13	1.531239
C8	H25	1.093058
C9	C10	1.538617
C9	H27	1.090965
C9	H26	1.090102
C10	H29	1.091936
C10	H28	1.090536
C11	C15	1.527841
C11	C14	1.526008
C11	H30	1.094421
C12	H31	1.091845
C12	H32	1.088795
C13	C16	1.503655
C13	H33	1.093704
C13	H34	1.090392
C14	H37	1.091917
C14	H38	1.091462
C14	H36	1.090281
C15	H39	1.092058
C15	H40	1.091554
C15	H41	1.091205
C16	C18	1.393814
C16	C19	1.391834
C17	H42	1.078698
C18	C20	1.386180
C18	H43	1.083640
C19	C21	1.388165
C19	H44	1.083119
C20	C23	1.386560
C20	H45	1.081548
C21	C23	1.384437
C21	H46	1.081574
C22	H47	1.078478

Solvation input


CPCM Dielectric	-0.03054556Eh
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	-1400.15861991	Eh
Nuclear Repulsion	2096.53329277	Eh
Electronic Energy	-3496.69191268	Eh
One Electron Energy	-6077.02843296	Eh
Two Electron Energy	2580.33652028	Eh
Potential Energy	-2795.42719105	Eh
Kinetic Energy	1395.26857114	Eh
Virial Ratio	2.00350474
Dispersion correction	-0.026771558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.51526	31.05453	-0.46074
y	8.99969	-9.02605	-0.02636
z	1.51934	-0.42725	1.09209
μ [Debye]			3.01355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15861991	Eh
CPCM Dielectric	-0.03054556	Eh
Nuclear Repulsion	2096.53329277	Eh
Dispersion correction	-0.026771558	Eh

Report data

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