ipconazole_RSR_CONF64_water

Title:	ipconazole_RSR_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208047
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_CONF64_water
Cl	5.484046	0.930024	-0.010207
O	-1.098359	0.403090	1.206624
N	-0.309103	-2.065853	-0.222457
N	-0.088974	-2.274425	1.079918
N	-0.581486	-4.205078	0.057384
C	-1.330749	0.221035	-0.172866
C	-2.798855	-0.188047	-0.453522
C	-1.195149	1.597418	-0.891482
C	-3.538535	1.144227	-0.350709
C	-2.634660	2.123129	-1.089320
C	-3.429824	-1.340770	0.355189
C	-0.292370	-0.731459	-0.783083
C	-0.297140	2.620422	-0.185385
C	-3.937875	-0.948557	1.740885
C	-4.572062	-1.961820	-0.446145
C	1.151856	2.225731	-0.113256
C	-0.610918	-3.219240	-0.811738
C	1.948051	2.287334	-1.255724
C	1.734913	1.767298	1.064781
C	3.277669	1.894692	-1.236476
C	3.063654	1.370604	1.106601
C	-0.270394	-3.567533	1.197503
C	3.823592	1.432161	-0.049698
H	-2.823620	-0.488103	-1.510805
H	-0.758830	1.414202	-1.878384
H	-3.634458	1.442005	0.695632
H	-4.546964	1.103537	-0.765568
H	-2.881607	2.139537	-2.152189
H	-2.749312	3.145454	-0.724274
H	-2.688717	-2.129860	0.500525
H	0.710879	-0.324543	-0.652820
H	-0.466222	-0.837434	-1.852318
H	-0.681772	2.837213	0.811808
H	-0.374105	3.552978	-0.750922
H	-0.873458	-0.451563	1.600781
H	-4.784858	-0.262494	1.681811
H	-4.282644	-1.836270	2.274562
H	-3.171967	-0.476131	2.352895
H	-5.356198	-1.230811	-0.656273
H	-5.033077	-2.785854	0.101557
H	-4.223258	-2.356889	-1.402076
H	-0.832119	-3.298886	-1.864330
H	1.525896	2.649073	-2.186055
H	1.145419	1.712321	1.969557
H	3.876703	1.951015	-2.135269
H	3.496214	1.016133	2.032444
H	-0.159685	-4.068279	2.146403

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	1.735168
O2	C6	1.410724
O2	H35	0.967663
N3	C12	1.447477
N3	N4	1.337213
N3	C17	1.329904
N4	C22	1.311056
N5	C22	1.342801
N5	C17	1.314578
C6	C8	1.558598
C6	C7	1.549662
C6	C12	1.535526
C7	C11	1.543018
C7	C9	1.527302
C7	H24	1.099315
C8	C10	1.545220
C8	C13	1.533470
C8	H25	1.094494
C9	C10	1.523412
C9	H26	1.092109
C9	H27	1.091189
C10	H29	1.091582
C10	H28	1.091303
C11	C15	1.527268
C11	C14	1.527122
C11	H30	1.092257
C12	H31	1.090439
C12	H32	1.088448
C13	C16	1.503520
C13	H34	1.093351
C13	H33	1.090566
C14	H37	1.091655
C14	H36	1.091583
C14	H38	1.088282
C15	H39	1.092427
C15	H41	1.091580
C15	H40	1.091579
C16	C18	1.393899
C16	C19	1.392080
C17	H42	1.078528
C18	C20	1.386514
C18	H43	1.083783
C19	C21	1.387324
C19	H44	1.081270
C20	C23	1.385788
C20	H45	1.081593
C21	C23	1.385035
C21	H46	1.081639
C22	H47	1.078617

Solvation input


CPCM Dielectric	-0.02663325Eh
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	-1400.15628172	Eh
Nuclear Repulsion	2170.79282379	Eh
Electronic Energy	-3570.94910552	Eh
One Electron Energy	-6225.90624135	Eh
Two Electron Energy	2654.95713583	Eh
Potential Energy	-2795.42720369	Eh
Kinetic Energy	1395.27092197	Eh
Virial Ratio	2.00350137
Dispersion correction	-0.028441456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.77280	43.53870	-1.23410
y	0.78986	-0.03600	0.75387
z	-2.23495	0.59006	-1.64489
μ [Debye]			5.56704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15628172	Eh
Final Single Point Energy	-1400.18472318
CPCM Dielectric	-0.02663325	Eh
Nuclear Repulsion	2170.79282379	Eh
Dispersion correction	-0.028441456	Eh

Report data

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