ipconazole_RSR_CONF100_water

Title:	ipconazole_RSR_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208121
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF100_water
Cl	5.267193	3.210923	-0.735417
O	-2.007105	-1.194567	1.453535
N	-0.722039	-2.776546	-0.523383
N	0.381554	-2.627645	-1.262434
N	0.753573	-4.073061	0.411327
C	-1.958697	-0.722494	0.121761
C	-3.193531	0.128818	-0.247083
C	-0.753762	0.239408	-0.136502
C	-2.804113	1.521039	0.241198
C	-1.361439	1.658329	-0.233865
C	-4.571893	-0.401629	0.184516
C	-1.905598	-1.975125	-0.747132
C	0.357922	0.134767	0.915878
C	-4.981217	-0.029336	1.607008
C	-5.640526	0.087383	-0.790813
C	1.584103	0.906905	0.516969
C	-0.481463	-3.631232	0.469566
C	1.894202	2.131945	1.099171
C	2.442351	0.410911	-0.463380
C	3.020927	2.849472	0.720215
C	3.573372	1.109151	-0.854172
C	1.231887	-3.423356	-0.665666
C	3.852526	2.328975	-0.256233
H	-3.195437	0.177768	-1.344571
H	-0.314491	-0.022234	-1.101702
H	-2.856675	1.583509	1.333086
H	-3.454796	2.305804	-0.147120
H	-1.346534	2.001441	-1.269619
H	-0.802178	2.393688	0.346269
H	-4.554006	-1.495499	0.121330
H	-1.920805	-1.703092	-1.800372
H	-2.775493	-2.605958	-0.558023
H	0.636537	-0.909675	1.072926
H	0.003637	0.509497	1.880002
H	-2.025479	-0.448053	2.061178
H	-5.935407	-0.497518	1.855426
H	-4.262784	-0.352189	2.358590
H	-5.116764	1.048442	1.717470
H	-5.694629	1.178667	-0.805474
H	-6.628647	-0.283527	-0.512444
H	-5.438361	-0.247105	-1.809676
H	-1.227287	-3.919676	1.191986
H	1.252352	2.539562	1.870537
H	2.227467	-0.543142	-0.930439
H	3.243231	3.799376	1.187006
H	4.229226	0.702602	-1.611875
H	2.240918	-3.543898	-1.027749

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	1.734570
O2	C6	1.413796
O2	H35	0.962731
N3	C12	1.446773
N3	N4	1.336520
N3	C17	1.332033
N4	C22	1.308570
N5	C22	1.345665
N5	C17	1.312981
C6	C8	1.563273
C6	C7	1.544537
C6	C12	1.525411
C7	C11	1.538679
C7	C9	1.525891
C7	H24	1.098581
C8	C10	1.546638
C8	C13	1.534371
C8	H25	1.092258
C9	C10	1.525071
C9	H26	1.094936
C9	H27	1.090887
C10	H28	1.091208
C10	H29	1.090908
C11	C15	1.527212
C11	C14	1.526313
C11	H30	1.095839
C12	H32	1.091068
C12	H31	1.087910
C13	C16	1.502946
C13	H34	1.093378
C13	H33	1.092314
C14	H38	1.091870
C14	H36	1.091506
C14	H37	1.088694
C15	H39	1.092723
C15	H40	1.091534
C15	H41	1.091254
C16	C19	1.394161
C16	C18	1.391346
C17	H42	1.077657
C18	C20	1.388511
C18	H43	1.083111
C19	C21	1.385448
C19	H44	1.083760
C20	C23	1.384169
C20	H45	1.081495
C21	C23	1.386877
C21	H46	1.081453
C22	H47	1.078785

Solvation input


CPCM Dielectric	-0.03043500Eh
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	-1400.15835301	Eh
Nuclear Repulsion	2118.20134161	Eh
Electronic Energy	-3518.35969462	Eh
One Electron Energy	-6120.48720011	Eh
Two Electron Energy	2602.12750549	Eh
Potential Energy	-2795.42720117	Eh
Kinetic Energy	1395.26884817	Eh
Virial Ratio	2.00350435
Dispersion correction	-0.027309952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.10443	45.40880	-2.69564
y	-3.04153	3.93604	0.89451
z	4.83633	-4.62604	0.21030
μ [Debye]			7.23892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15835301	Eh
CPCM Dielectric	-0.030435	Eh
Nuclear Repulsion	2118.20134161	Eh
Dispersion correction	-0.027309952	Eh

Report data

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