ipconazole_RSR_CONF65_gas

Title:	ipconazole_RSR_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208233
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_CONF65_gas
Cl	5.375156	0.824616	0.950483
O	-1.744130	1.371444	1.142800
N	-0.190607	-1.771293	0.165008
N	-0.991666	-2.821604	-0.042411
N	1.005885	-3.167448	-0.997529
C	-1.589184	0.317920	0.209417
C	-2.926538	-0.353005	-0.168196
C	-1.107716	0.862870	-1.159930
C	-3.579726	0.684002	-1.083256
C	-2.411452	1.236660	-1.912204
C	-3.797122	-0.957334	0.942252
C	-0.615154	-0.626392	0.929217
C	-0.141256	2.052031	-1.129471
C	-4.447642	0.041773	1.896562
C	-4.866124	-1.853541	0.318283
C	1.236689	1.764418	-0.604489
C	1.000376	-1.998523	-0.407430
C	2.203561	1.199045	-1.431189
C	1.589573	2.047102	0.712262
C	3.476416	0.907286	-0.965244
C	2.856149	1.760069	1.197568
C	-0.235234	-3.629017	-0.746635
C	3.794932	1.186600	0.354520
H	-2.649861	-1.194574	-0.812388
H	-0.623552	0.041627	-1.698445
H	-4.068250	1.482152	-0.513062
H	-4.361701	0.248958	-1.705101
H	-2.405395	0.805682	-2.913731
H	-2.492380	2.317426	-2.047764
H	-3.151735	-1.615232	1.532935
H	-1.082225	-0.984454	1.847456
H	0.281865	-0.081948	1.219259
H	-0.588946	2.869830	-0.561520
H	-0.049874	2.417120	-2.156725
H	-2.533578	1.875367	0.927458
H	-5.093205	0.748047	1.369142
H	-5.082311	-0.484395	2.611270
H	-3.718866	0.607561	2.473899
H	-4.417059	-2.615122	-0.320334
H	-5.574943	-1.281499	-0.284276
H	-5.440803	-2.368115	1.089557
H	1.817006	-1.293649	-0.362132
H	1.963163	0.979644	-2.464994
H	0.855731	2.485541	1.376963
H	4.214245	0.468905	-1.623168
H	3.112054	1.984349	2.224026
H	-0.590894	-4.589975	-1.084182

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	1.727227
O2	C6	1.416024
O2	H35	0.961009
N3	C12	1.440505
N3	C17	1.340805
N3	N4	1.337113
N4	C22	1.311502
N5	C22	1.347728
N5	C17	1.309440
C6	C8	1.550449
C6	C7	1.543129
C6	C12	1.535764
C7	C11	1.535000
C7	C9	1.529501
C7	H24	1.095341
C8	C10	1.550923
C8	C13	1.532670
C8	H25	1.094922
C9	C10	1.535399
C9	H26	1.095819
C9	H27	1.089697
C10	H29	1.092237
C10	H28	1.090337
C11	C15	1.528165
C11	C14	1.527121
C11	H30	1.094651
C12	H31	1.090654
C12	H32	1.088663
C13	C16	1.502351
C13	H34	1.094025
C13	H33	1.091691
C14	H36	1.092587
C14	H37	1.091084
C14	H38	1.088370
C15	H40	1.092124
C15	H41	1.090828
C15	H39	1.090640
C16	C19	1.392218
C16	C18	1.392092
C17	H42	1.079715
C18	C20	1.386502
C18	H43	1.083827
C19	C21	1.386407
C19	H44	1.082857
C20	C23	1.386090
C20	H45	1.081403
C21	C23	1.385969
C21	H46	1.081390
C22	H47	1.078829

Total SCF energy

	Value	Units
Total Energy	-1400.13949990	Eh
Nuclear Repulsion	2179.74080530	Eh
Electronic Energy	-3579.88030520	Eh
One Electron Energy	-6243.47078213	Eh
Two Electron Energy	2663.59047692	Eh
Potential Energy	-2795.38559056	Eh
Kinetic Energy	1395.24609066	Eh
Virial Ratio	2.00350720
Dispersion correction	-0.029296580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.55916	45.40722	-1.15195
y	1.45097	-0.33369	1.11728
z	-3.10142	2.88622	-0.21520
μ [Debye]			4.11552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1394999	Eh
Final Single Point Energy	-1400.16879648
Nuclear Repulsion	2179.7408053	Eh
Dispersion correction	-0.029296580	Eh

Report data

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