ipconazole_RSR_CONF55_water

Title:	ipconazole_RSR_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208053
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_CONF55_water
Cl	5.428546	3.103405	-0.892142
O	-2.242624	0.013745	2.085375
N	-0.971151	-2.746284	0.071127
N	0.325970	-2.759574	-0.251764
N	-0.841892	-4.048638	-1.668129
C	-1.781115	-0.496971	0.847016
C	-2.796476	-0.259059	-0.302167
C	-0.529205	0.267844	0.372809
C	-2.376553	1.097935	-0.930877
C	-1.108687	1.553813	-0.202339
C	-4.291114	-0.284666	0.055311
C	-1.490655	-1.971365	1.173058
C	0.544077	0.464704	1.440370
C	-5.120737	-0.147992	-1.220986
C	-4.754285	-1.529381	0.805137
C	1.770693	1.125756	0.879719
C	-1.647761	-3.515511	-0.782086
C	2.023355	2.478078	1.087803
C	2.674943	0.398562	0.107883
C	3.142742	3.095938	0.547264
C	3.799488	0.995712	-0.439819
C	0.350404	-3.548599	-1.294851
C	4.022972	2.345500	-0.213947
H	-2.630058	-1.039588	-1.053590
H	-0.091329	-0.296337	-0.456476
H	-3.168732	1.843003	-0.839795
H	-2.185159	0.978845	-1.997414
H	-0.407963	2.067883	-0.860356
H	-1.348263	2.260835	0.599862
H	-4.504463	0.586195	0.686440
H	-2.393077	-2.471478	1.518302
H	-0.768543	-2.033994	1.987214
H	0.824446	-0.502342	1.866127
H	0.148082	1.067243	2.260037
H	-2.452483	0.948575	1.985726
H	-4.875617	0.748083	-1.792004
H	-4.966397	-1.007833	-1.877972
H	-6.185999	-0.101173	-0.988265
H	-4.531918	-2.443648	0.248707
H	-5.836983	-1.501669	0.943488
H	-4.312780	-1.615059	1.796131
H	-2.712380	-3.675169	-0.712869
H	1.338666	3.066922	1.686021
H	2.500268	-0.656432	-0.068302
H	3.322413	4.147863	0.723123
H	4.492882	0.413572	-1.031420
H	1.272598	-3.778733	-1.805155

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	1.734937
O2	C6	1.416811
O2	H35	0.963264
N3	C12	1.443827
N3	N4	1.336772
N3	C17	1.333223
N4	C22	1.308124
N5	C22	1.345714
N5	C17	1.311000
C6	C7	1.551832
C6	C8	1.541782
C6	C12	1.537696
C7	C9	1.553398
C7	C11	1.537007
C7	H24	1.096156
C8	C13	1.526556
C8	C10	1.523257
C8	H25	1.094417
C9	C10	1.531691
C9	H26	1.091316
C9	H27	1.090099
C10	H29	1.095812
C10	H28	1.090077
C11	C14	1.528361
C11	C15	1.525150
C11	H30	1.096467
C12	H32	1.090054
C12	H31	1.087967
C13	C16	1.501967
C13	H33	1.093185
C13	H34	1.091659
C14	H37	1.093059
C14	H38	1.091391
C14	H36	1.090457
C15	H39	1.093136
C15	H40	1.091853
C15	H41	1.088272
C16	C19	1.393632
C16	C18	1.391370
C17	H42	1.078747
C18	C20	1.388150
C18	H43	1.083236
C19	C21	1.386062
C19	H44	1.083773
C20	C23	1.384704
C20	H45	1.081552
C21	C23	1.386683
C21	H46	1.081515
C22	H47	1.078802

Solvation input


CPCM Dielectric	-0.02920982Eh
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	-1400.15807520	Eh
Nuclear Repulsion	2116.78796906	Eh
Electronic Energy	-3516.94604426	Eh
One Electron Energy	-6117.50481894	Eh
Two Electron Energy	2600.55877468	Eh
Potential Energy	-2795.42323772	Eh
Kinetic Energy	1395.26516253	Eh
Virial Ratio	2.00350680
Dispersion correction	-0.027398146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.68156	42.62541	-2.05615
y	-6.91681	7.63743	0.72062
z	3.74384	-2.98358	0.76026
μ [Debye]			5.86546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1580752	Eh
Final Single Point Energy	-1400.18547334
CPCM Dielectric	-0.02920982	Eh
Nuclear Repulsion	2116.78796906	Eh
Dispersion correction	-0.027398146	Eh

Report data

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