ipconazole_RRR_CONF7_gas

Title:	ipconazole_RRR_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208448
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_CONF7_gas
Cl	3.873600	3.357712	1.331877
O	-2.556635	-0.916842	-1.348670
N	-1.022715	1.222414	0.001094
N	-1.433731	1.594924	-1.215561
N	-0.322779	3.268176	-0.237050
C	-1.492027	-1.187367	-0.472994
C	-1.769924	-2.539182	0.213241
C	-0.228543	-1.501342	-1.317161
C	-1.462515	-3.580128	-0.880273
C	-0.627032	-2.846329	-1.946483
C	-3.094435	-2.728234	0.973511
C	-1.370947	-0.068034	0.565096
C	1.098686	-1.644691	-0.555978
C	-4.363983	-2.768674	0.126593
C	-3.006022	-3.996246	1.823955
C	1.760143	-0.380120	-0.078652
C	-0.364508	2.236383	0.570905
C	2.060894	0.653582	-0.962940
C	2.141703	-0.228328	1.249999
C	2.705750	1.802251	-0.539228
C	2.795248	0.912890	1.693345
C	-0.987489	2.825525	-1.317310
C	3.072473	1.926243	0.792211
H	-0.992973	-2.636684	0.982127
H	-0.101663	-0.738570	-2.091401
H	-2.375721	-3.980288	-1.320015
H	-0.924424	-4.431110	-0.460819
H	0.246419	-3.420596	-2.260358
H	-1.226855	-2.673561	-2.838534
H	-3.193888	-1.886883	1.670263
H	-0.616114	-0.306269	1.313920
H	-2.328796	0.028966	1.082784
H	1.798270	-2.143915	-1.233749
H	0.984402	-2.331927	0.286897
H	-2.390874	-0.045321	-1.739550
H	-4.346214	-3.592313	-0.588808
H	-5.229137	-2.929689	0.772326
H	-4.521880	-1.850430	-0.429572
H	-3.893751	-4.110833	2.447434
H	-2.138037	-3.984488	2.486287
H	-2.932766	-4.888534	1.198831
H	0.077996	2.173853	1.552928
H	1.783118	0.569108	-2.006331
H	1.936342	-1.022838	1.958483
H	2.914300	2.601880	-1.235709
H	3.090191	1.008657	2.729446
H	-1.152399	3.418906	-2.202863

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	1.726890
O2	C6	1.404771
O2	H35	0.969439
N3	C12	1.450731
N3	N4	1.337141
N3	C17	1.336433
N4	C22	1.312960
N5	C22	1.343406
N5	C17	1.311156
C6	C8	1.551641
C6	C7	1.541282
C6	C12	1.531404
C7	C9	1.540728
C7	C11	1.538857
C7	H24	1.097427
C8	C10	1.537475
C8	C13	1.536713
C8	H25	1.094243
C9	C10	1.540551
C9	H27	1.090713
C9	H26	1.089700
C10	H28	1.091429
C10	H29	1.088757
C11	C15	1.529355
C11	C14	1.526649
C11	H30	1.096916
C12	H32	1.093108
C12	H31	1.089617
C13	C16	1.504827
C13	H33	1.094539
C13	H34	1.093523
C14	H37	1.091507
C14	H36	1.091098
C14	H38	1.085091
C15	H41	1.091936
C15	H40	1.091888
C15	H39	1.090834
C16	C18	1.393182
C16	C19	1.390663
C17	H42	1.078930
C18	C20	1.383767
C18	H43	1.083033
C19	C21	1.387824
C19	H44	1.084144
C20	C23	1.386575
C20	H45	1.080734
C21	C23	1.384117
C21	H46	1.081512
C22	H47	1.078657

Total SCF energy

	Value	Units
Total Energy	-1400.13863048	Eh
Nuclear Repulsion	2212.01038299	Eh
Electronic Energy	-3612.14901347	Eh
One Electron Energy	-6308.21036828	Eh
Two Electron Energy	2696.06135481	Eh
Potential Energy	-2795.40165489	Eh
Kinetic Energy	1395.26302441	Eh
Virial Ratio	2.00349440
Dispersion correction	-0.030332394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.83559	28.93052	0.09493
y	-39.02210	37.97755	-1.04455
z	-2.04075	2.40350	0.36275
μ [Debye]			2.82092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13863048	Eh
Final Single Point Energy	-1400.16896287
Nuclear Repulsion	2212.01038299	Eh
Dispersion correction	-0.030332394	Eh

Report data

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