ipconazole_RRR_CONF42_gas

Title:	ipconazole_RRR_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208459
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_CONF42_gas
Cl	5.919267	1.766250	-0.279220
O	-2.423790	-1.244145	-1.382819
N	-2.542812	1.473226	-0.159206
N	-2.647513	1.571141	-1.487543
N	-2.130587	3.561389	-0.610336
C	-1.881971	-0.912462	-0.130202
C	-1.851138	-2.181132	0.740824
C	-0.378703	-0.586266	-0.295046
C	-0.627021	-2.963761	0.219968
C	0.196273	-1.968471	-0.621446
C	-3.155756	-2.979764	0.910668
C	-2.715311	0.201712	0.514620
C	0.288256	0.030338	0.947027
C	-3.600575	-3.805769	-0.293998
C	-3.034050	-3.889355	2.133543
C	1.698965	0.467646	0.670867
C	-2.234438	2.672198	0.347168
C	2.790652	-0.271529	1.110544
C	1.944271	1.624875	-0.064160
C	4.090561	0.118140	0.824064
C	3.234437	2.030728	-0.359404
C	-2.391695	2.839077	-1.714152
C	4.304185	1.269312	0.086085
H	-1.601931	-1.827106	1.749467
H	-0.236093	0.107839	-1.129600
H	-0.922970	-3.819887	-0.385075
H	-0.046454	-3.363934	1.052563
H	1.266750	-2.027846	-0.421869
H	0.067030	-2.177413	-1.682255
H	-3.954944	-2.259397	1.125782
H	-2.441799	0.353544	1.558543
H	-3.772372	-0.071399	0.489187
H	0.285865	-0.681228	1.777213
H	-0.274660	0.901646	1.290191
H	-2.495512	-0.430640	-1.902754
H	-4.561681	-4.276836	-0.080156
H	-3.710349	-3.205853	-1.191764
H	-2.897508	-4.611892	-0.510017
H	-2.246808	-4.633866	1.995480
H	-3.963150	-4.431924	2.313730
H	-2.800556	-3.325894	3.039066
H	-2.098626	2.849615	1.403303
H	2.628688	-1.170518	1.693417
H	1.112334	2.228646	-0.410140
H	4.928628	-0.468794	1.173634
H	3.408498	2.933402	-0.928505
H	-2.394910	3.252111	-2.710447

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	1.728839
O2	C6	1.404504
O2	H35	0.968125
N3	C12	1.449326
N3	C17	1.337551
N3	N4	1.336050
N4	C22	1.313186
N5	C22	1.344739
N5	C17	1.310824
C6	C8	1.547059
C6	C7	1.539208
C6	C12	1.533504
C7	C9	1.543458
C7	C11	1.539054
C7	H24	1.097633
C8	C13	1.538759
C8	C10	1.532196
C8	H25	1.094806
C9	C10	1.541555
C9	H27	1.091060
C9	H26	1.089318
C10	H28	1.090540
C10	H29	1.088888
C11	C15	1.528918
C11	C14	1.526882
C11	H30	1.097226
C12	H32	1.092069
C12	H31	1.089788
C13	C16	1.502532
C13	H33	1.093408
C13	H34	1.092618
C14	H36	1.091493
C14	H38	1.091239
C14	H37	1.085326
C15	H39	1.092295
C15	H41	1.091778
C15	H40	1.090906
C16	C19	1.392702
C16	C18	1.389776
C17	H42	1.079510
C18	C20	1.386967
C18	H43	1.083584
C19	C21	1.384346
C19	H44	1.084602
C20	C23	1.383996
C20	H45	1.081225
C21	C23	1.386570
C21	H46	1.081200
C22	H47	1.078523

Total SCF energy

	Value	Units
Total Energy	-1400.14151901	Eh
Nuclear Repulsion	2119.83257843	Eh
Electronic Energy	-3519.97409744	Eh
One Electron Energy	-6123.54008948	Eh
Two Electron Energy	2603.56599204	Eh
Potential Energy	-2795.39739541	Eh
Kinetic Energy	1395.25587640	Eh
Virial Ratio	2.00350161
Dispersion correction	-0.027012083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.19845	32.52668	-0.67177
y	-30.96958	30.48977	-0.47981
z	8.68637	-7.72449	0.96188
μ [Debye]			3.22189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14151901	Eh
Final Single Point Energy	-1400.1685311
Nuclear Repulsion	2119.83257843	Eh
Dispersion correction	-0.027012083	Eh

Report data

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