ipconazole_RRR_CONF15_water

Title:	ipconazole_RRR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208396
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_RRR_CONF15_water
Cl	6.081252	1.565901	-0.266275
O	-2.526637	-0.706179	-1.422821
N	-2.732497	1.408797	0.343880
N	-1.826233	2.357226	0.598811
N	-3.433188	3.156637	-0.745554
C	-1.821406	-0.830844	-0.200859
C	-1.718679	-2.308547	0.267182
C	-0.344400	-0.415924	-0.410597
C	-0.402506	-2.829334	-0.374000
C	0.219754	-1.645012	-1.122765
C	-2.903025	-3.240152	-0.041892
C	-2.584701	0.041904	0.794756
C	0.422056	-0.135883	0.892862
C	-2.652970	-4.599833	0.610187
C	-4.268350	-2.728632	0.404031
C	1.840541	0.280289	0.627144
C	-3.674719	1.898717	-0.459446
C	2.113378	1.548900	0.117599
C	2.910943	-0.578627	0.855390
C	3.409554	1.952666	-0.160077
C	4.217499	-0.193555	0.585725
C	-2.290821	3.380519	-0.071082
C	4.454470	1.072221	0.077315
H	-1.597575	-2.292486	1.357805
H	-0.294175	0.480293	-1.036105
H	-0.589210	-3.664505	-1.051353
H	0.276813	-3.204727	0.392849
H	1.309879	-1.672603	-1.125162
H	-0.073788	-1.650756	-2.176528
H	-2.939732	-3.391553	-1.127151
H	-2.095038	0.052570	1.765448
H	-3.587046	-0.347621	0.957638
H	0.415995	-1.013629	1.544456
H	-0.069007	0.666815	1.443140
H	-2.113692	-1.265083	-2.089655
H	-1.711407	-5.050915	0.295812
H	-2.627023	-4.507210	1.699253
H	-3.448683	-5.304065	0.360294
H	-4.585292	-1.843847	-0.144848
H	-4.283007	-2.494891	1.471114
H	-5.027381	-3.494589	0.234537
H	-4.520134	1.320436	-0.795519
H	1.298951	2.240903	-0.061522
H	2.729753	-1.569351	1.254436
H	3.600061	2.942289	-0.552682
H	5.035580	-0.876029	0.771522
H	-1.784637	4.334005	-0.066262

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	1.734415
O2	C6	1.416363
O2	H35	0.963102
N3	C12	1.446903
N3	N4	1.336346
N3	C17	1.331592
N4	C22	1.308330
N5	C22	1.345377
N5	C17	1.312462
C6	C7	1.553455
C6	C8	1.548449
C6	C12	1.528253
C7	C9	1.553913
C7	C11	1.538210
C7	H24	1.097444
C8	C13	1.537818
C8	C10	1.528434
C8	H25	1.094069
C9	C10	1.533126
C9	H26	1.091410
C9	H27	1.091078
C10	H29	1.093900
C10	H28	1.090477
C11	C14	1.528551
C11	C15	1.524668
C11	H30	1.096383
C12	H32	1.087638
C12	H31	1.087256
C13	C16	1.501967
C13	H33	1.093183
C13	H34	1.090079
C14	H37	1.093306
C14	H38	1.091581
C14	H36	1.090343
C15	H40	1.092481
C15	H41	1.091580
C15	H39	1.088377
C16	C18	1.394077
C16	C19	1.391256
C17	H42	1.077998
C18	C20	1.385714
C18	H43	1.083625
C19	C21	1.388556
C19	H44	1.083329
C20	C23	1.386863
C20	H45	1.081566
C21	C23	1.384494
C21	H46	1.081456
C22	H47	1.079528

Solvation input


CPCM Dielectric	-0.02988386Eh
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	-1400.15598634	Eh
Nuclear Repulsion	2113.97874249	Eh
Electronic Energy	-3514.13472883	Eh
One Electron Energy	-6112.00126652	Eh
Two Electron Energy	2597.86653768	Eh
Potential Energy	-2795.41660899	Eh
Kinetic Energy	1395.26062265	Eh
Virial Ratio	2.00350857
Dispersion correction	-0.027004457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.23748	32.53485	-0.70263
y	-31.55180	28.87877	-2.67303
z	3.28660	-2.75582	0.53079
μ [Debye]			7.15348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15598634	Eh
Final Single Point Energy	-1400.1829908
CPCM Dielectric	-0.02988386	Eh
Nuclear Repulsion	2113.97874249	Eh
Dispersion correction	-0.027004457	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License