ipconazole_RSR_CONF250_water

Title:	ipconazole_RSR_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436490
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF250_water
Cl	5.489537	2.649106	-1.340371
O	-2.528963	0.540785	1.813907
N	-0.887684	-2.595580	0.770611
N	0.446826	-2.620536	0.709211
N	-0.422023	-4.207844	-0.614784
C	-1.887276	-0.281364	0.859691
C	-2.792933	-0.411821	-0.376087
C	-0.645073	0.412854	0.275044
C	-2.514735	0.855140	-1.216398
C	-1.252897	1.495863	-0.613697
C	-4.269442	-0.772345	-0.130959
C	-1.603559	-1.621770	1.560859
C	0.362619	0.923384	1.304464
C	-5.180807	0.394940	0.240159
C	-4.837266	-1.483496	-1.357851
C	1.643497	1.369626	0.658025
C	-1.386183	-3.543481	-0.024155
C	2.597883	0.429585	0.273524
C	1.901500	2.712297	0.400989
C	3.779717	0.811440	-0.341432
C	3.078424	3.115587	-0.215162
C	0.675606	-3.598470	-0.129384
C	4.009977	2.157831	-0.579568
H	-2.367879	-1.248744	-0.941413
H	-0.135397	-0.312561	-0.367620
H	-3.348659	1.556052	-1.200644
H	-2.358863	0.586614	-2.261630
H	-0.554848	1.849155	-1.372967
H	-1.521285	2.362382	-0.004475
H	-4.301977	-1.489516	0.698074
H	-2.544640	-2.077118	1.871669
H	-1.023502	-1.456180	2.469792
H	0.593634	0.133623	2.024504
H	-0.064913	1.755707	1.869783
H	-1.936587	0.672630	2.563050
H	-6.170825	0.021097	0.507589
H	-4.808173	0.970730	1.083771
H	-5.319889	1.080934	-0.597500
H	-4.286379	-2.397908	-1.588489
H	-4.796079	-0.842923	-2.242157
H	-5.881942	-1.761002	-1.204978
H	-2.444285	-3.726665	-0.130110
H	2.415622	-0.621917	0.461037
H	1.177191	3.464366	0.689110
H	4.511649	0.067864	-0.626580
H	3.263279	4.164467	-0.402994
H	1.679456	-3.887640	-0.398298

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	1.734725
O2	H35	0.964110
O2	C6	1.413584
N3	N4	1.336155
N3	C12	1.444048
N3	C17	1.333668
N4	C22	1.308410
N5	C22	1.346009
N5	C17	1.311421
C6	C7	1.537654
C6	C12	1.539097
C6	C8	1.538447
C7	C9	1.545544
C7	C11	1.539527
C7	H24	1.095767
C8	C10	1.527160
C8	H25	1.094995
C8	C13	1.528329
C9	C10	1.538184
C9	H27	1.090373
C9	H26	1.089475
C10	H28	1.090220
C10	H29	1.092721
C11	H30	1.096672
C11	C15	1.527555
C11	C14	1.526718
C12	H31	1.090678
C12	H32	1.090892
C13	H34	1.093220
C13	C16	1.502552
C13	H33	1.093411
C14	H37	1.087231
C14	H36	1.091519
C14	H38	1.091606
C15	H40	1.092716
C15	H41	1.091663
C15	H39	1.092163
C16	C18	1.393690
C16	C19	1.391186
C17	H42	1.079056
C18	C20	1.385899
C18	H43	1.083530
C19	C21	1.388321
C19	H44	1.083164
C20	C23	1.386541
C20	H45	1.081637
C21	H46	1.081481
C21	C23	1.384875
C22	H47	1.078726

Solvation input


CPCM Dielectric	-0.02998017Eh
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	-1400.15722939	Eh
Nuclear Repulsion	2118.24489247	Eh
Electronic Energy	-3518.40212186	Eh
One Electron Energy	-6120.49260373	Eh
Two Electron Energy	2602.09048186	Eh
Potential Energy	-2795.42303727	Eh
Kinetic Energy	1395.26580788	Eh
Virial Ratio	2.00350573
Dispersion correction	-0.027401545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.24923	43.69528	-1.55395
y	-4.98633	5.19656	0.21023
z	2.57288	-1.33862	1.23426
μ [Debye]			5.07238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15722939	Eh
Final Single Point Energy	-1400.18463094
CPCM Dielectric	-0.02998017	Eh
Nuclear Repulsion	2118.24489247	Eh
Dispersion correction	-0.027401545	Eh

Report data

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