ipconazole_RRR_CONF108_gas

Title:	ipconazole_RRR_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208478
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_CONF108_gas
Cl	5.815933	1.998231	-0.525304
O	-2.548067	-1.111556	-1.367335
N	-2.436872	1.435524	0.195542
N	-2.691047	1.705775	-1.088030
N	-1.955349	3.543418	-0.049171
C	-1.885705	-0.952253	-0.138288
C	-1.810889	-2.349051	0.520932
C	-0.397400	-0.599747	-0.387447
C	-0.552837	-2.997298	-0.116567
C	0.133748	-1.912012	-0.957750
C	-3.039777	-3.264200	0.406102
C	-2.610255	0.095271	0.722526
C	0.388147	-0.195757	0.873682
C	-2.793683	-4.539195	1.213282
C	-4.354760	-2.635793	0.855180
C	1.751463	0.342656	0.542389
C	-1.999701	2.545447	0.800102
C	2.902065	-0.415100	0.724063
C	1.888036	1.628028	0.022895
C	4.154838	0.083301	0.397755
C	3.129599	2.143225	-0.307431
C	-2.388146	2.979353	-1.190859
C	4.260238	1.363161	-0.118230
H	-1.623108	-2.192898	1.592139
H	-0.319120	0.215923	-1.113462
H	-0.826091	-3.850271	-0.739543
H	0.113203	-3.386745	0.655383
H	1.222462	-1.972492	-0.926390
H	-0.156182	-2.004751	-2.003533
H	-3.147996	-3.540522	-0.646965
H	-2.234635	0.100190	1.745266
H	-3.676189	-0.119777	0.769918
H	0.486214	-1.050807	1.548315
H	-0.143627	0.571684	1.439310
H	-2.649273	-0.237661	-1.770714
H	-1.886824	-5.060360	0.906616
H	-2.699420	-4.314783	2.278867
H	-3.623058	-5.238617	1.099859
H	-4.679881	-1.844675	0.182060
H	-4.287584	-2.230926	1.868851
H	-5.147464	-3.385757	0.866205
H	-1.730654	2.581720	1.844911
H	2.825144	-1.415242	1.133829
H	1.009152	2.247046	-0.122518
H	5.040479	-0.518721	0.546854
H	3.219009	3.144874	-0.704633
H	-2.483474	3.514850	-2.122234

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	1.728933
O2	C6	1.405225
O2	H35	0.967807
N3	C12	1.450535
N3	C17	1.337363
N3	N4	1.336113
N4	C22	1.313135
N5	C22	1.344966
N5	C17	1.311174
C6	C8	1.549643
C6	C7	1.546355
C6	C12	1.537296
C7	C9	1.552200
C7	C11	1.536506
C7	H24	1.098695
C8	C13	1.539720
C8	C10	1.526238
C8	H25	1.094780
C9	C10	1.535198
C9	H27	1.091414
C9	H26	1.091022
C10	H28	1.090843
C10	H29	1.089184
C11	C14	1.528958
C11	C15	1.525040
C11	H30	1.094082
C12	H31	1.089547
C12	H32	1.088442
C13	C16	1.502756
C13	H33	1.093553
C13	H34	1.091643
C14	H37	1.093031
C14	H38	1.090834
C14	H36	1.089977
C15	H40	1.093599
C15	H41	1.091305
C15	H39	1.088422
C16	C19	1.393093
C16	C18	1.389635
C17	H42	1.079504
C18	C20	1.387199
C18	H43	1.083563
C19	C21	1.384204
C19	H44	1.084788
C20	C23	1.383977
C20	H45	1.081213
C21	C23	1.386593
C21	H46	1.081233
C22	H47	1.078566

Total SCF energy

	Value	Units
Total Energy	-1400.14278137	Eh
Nuclear Repulsion	2127.74841021	Eh
Electronic Energy	-3527.89119158	Eh
One Electron Energy	-6139.34876774	Eh
Two Electron Energy	2611.45757616	Eh
Potential Energy	-2795.39102593	Eh
Kinetic Energy	1395.24824456	Eh
Virial Ratio	2.00350800
Dispersion correction	-0.027373226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.57879	32.97763	-0.60116
y	-31.57181	30.83744	-0.73437
z	8.42354	-7.53458	0.88896
μ [Debye]			3.30526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14278137	Eh
Final Single Point Energy	-1400.1701546
Nuclear Repulsion	2127.74841021	Eh
Dispersion correction	-0.027373226	Eh

Report data

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