ipconazole_RSR_CONF295_gas

Title:	ipconazole_RSR_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208251
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_CONF295_gas
Cl	5.378380	0.864965	0.985345
O	-1.753719	1.393647	1.084521
N	-0.191160	-1.810415	0.094276
N	-0.991941	-2.873053	-0.033244
N	0.917939	-3.202035	-1.157126
C	-1.570289	0.304240	0.202556
C	-2.899307	-0.369972	-0.197908
C	-1.113993	0.916699	-1.137374
C	-3.581755	0.712195	-1.031347
C	-2.432391	1.341283	-1.830534
C	-3.747476	-1.073139	0.874026
C	-0.570697	-0.657528	0.873411
C	-0.143596	2.102011	-1.074511
C	-4.268925	-0.196427	2.014532
C	-4.921822	-1.782822	0.200850
C	1.234819	1.805419	-0.557074
C	0.947620	-2.027453	-0.579373
C	1.594545	2.094794	0.756384
C	2.196396	1.231418	-1.384302
C	2.862683	1.808483	1.237853
C	3.470114	0.937749	-0.921579
C	-0.289334	-3.678093	-0.793295
C	3.795360	1.225908	0.394606
H	-2.617051	-1.169162	-0.892319
H	-0.647727	0.119276	-1.726227
H	-4.057089	1.460041	-0.393645
H	-4.359387	0.305733	-1.677811
H	-2.438820	1.002950	-2.867461
H	-2.521606	2.428469	-1.859308
H	-3.121726	-1.858458	1.308346
H	-0.994463	-1.023745	1.811871
H	0.341611	-0.119833	1.125488
H	-0.595985	2.903309	-0.488703
H	-0.053383	2.489148	-2.094009
H	-2.314413	1.125079	1.815596
H	-4.746154	0.717267	1.657368
H	-5.018273	-0.739682	2.591997
H	-3.498120	0.077949	2.740911
H	-5.448381	-2.420285	0.912383
H	-4.582255	-2.417875	-0.618393
H	-5.648744	-1.075150	-0.201971
H	1.755125	-1.311577	-0.610952
H	0.863981	2.541347	1.419184
H	1.951056	1.009480	-2.416612
H	3.125243	2.040641	2.260894
H	4.204521	0.493673	-1.579626
H	-0.659059	-4.647372	-1.089247

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	1.727775
O2	C6	1.413618
O2	H35	0.959676
N3	C12	1.442307
N3	C17	1.340794
N3	N4	1.336679
N4	C22	1.311268
N5	C22	1.347781
N5	C17	1.309321
C6	C7	1.543121
C6	C8	1.542311
C6	C12	1.540853
C7	C11	1.537165
C7	C9	1.526906
C7	H24	1.095710
C8	C10	1.548843
C8	C13	1.533162
C8	H25	1.095461
C9	C10	1.534760
C9	H26	1.091733
C9	H27	1.089880
C10	H29	1.091220
C10	H28	1.090747
C11	C14	1.530126
C11	C15	1.528367
C11	H30	1.094040
C12	H31	1.092886
C12	H32	1.088561
C13	C16	1.501911
C13	H34	1.094253
C13	H33	1.090828
C14	H38	1.094097
C14	H36	1.090940
C14	H37	1.090924
C15	H41	1.091549
C15	H39	1.090827
C15	H40	1.090760
C16	C19	1.392269
C16	C18	1.392233
C17	H42	1.079602
C18	C20	1.386348
C18	H43	1.082791
C19	C21	1.386619
C19	H44	1.084026
C20	C23	1.385765
C20	H45	1.081410
C21	C23	1.386060
C21	H46	1.081473
C22	H47	1.078789

Total SCF energy

	Value	Units
Total Energy	-1400.13962007	Eh
Nuclear Repulsion	2177.66632830	Eh
Electronic Energy	-3577.80594837	Eh
One Electron Energy	-6239.36608437	Eh
Two Electron Energy	2661.56013600	Eh
Potential Energy	-2795.39194128	Eh
Kinetic Energy	1395.25232121	Eh
Virial Ratio	2.00350281
Dispersion correction	-0.029132868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.05042	44.88611	-1.16432
y	0.57433	0.17702	0.75135
z	-2.16789	2.45333	0.28544
μ [Debye]			3.59612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13962007	Eh
Final Single Point Energy	-1400.16875294
Nuclear Repulsion	2177.6663283	Eh
Dispersion correction	-0.029132868	Eh

Report data

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