ipconazole_RSR_CONF55_gas

Title:	ipconazole_RSR_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436580
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF55_gas
Cl	5.383625	3.070375	-0.987739
O	-2.273558	0.013335	2.099533
N	-0.952910	-2.719587	0.092589
N	0.358089	-2.706155	-0.169139
N	-0.704783	-4.050465	-1.612120
C	-1.804331	-0.484892	0.862648
C	-2.808867	-0.235169	-0.292830
C	-0.546466	0.271410	0.392612
C	-2.395760	1.141475	-0.884546
C	-1.112574	1.571933	-0.163296
C	-4.309566	-0.281607	0.036881
C	-1.522337	-1.963025	1.179639
C	0.548911	0.435001	1.442622
C	-5.117086	-0.142849	-1.254154
C	-4.776126	-1.528505	0.781361
C	1.768450	1.097513	0.866674
C	-1.568830	-3.531911	-0.777940
C	2.051003	2.437367	1.103246
C	2.632904	0.378340	0.044806
C	3.158364	3.053052	0.538420
C	3.743482	0.975638	-0.526989
C	0.459553	-3.513600	-1.197755
C	3.998918	2.315321	-0.276936
H	-2.618293	-0.998262	-1.057021
H	-0.125197	-0.284931	-0.450351
H	-3.187690	1.883062	-0.757976
H	-2.225201	1.061627	-1.958515
H	-0.408172	2.082705	-0.818572
H	-1.330778	2.278601	0.646695
H	-4.543678	0.583027	0.669922
H	-2.438947	-2.464749	1.483020
H	-0.833833	-2.025183	2.022811
H	0.831254	-0.545922	1.832756
H	0.173406	1.013131	2.289647
H	-2.485088	0.945906	2.006162
H	-4.867317	0.758217	-1.814371
H	-4.940921	-0.996226	-1.913568
H	-6.186862	-0.108276	-1.043369
H	-4.532237	-2.441372	0.231538
H	-5.861286	-1.513529	0.894904
H	-4.351870	-1.597686	1.780766
H	-2.632151	-3.716902	-0.759030
H	1.397618	3.017530	1.744122
H	2.430722	-0.669320	-0.146487
H	3.366026	4.096047	0.733959
H	4.408951	0.404737	-1.159879
H	1.409515	-3.726532	-1.662147

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	1.729960
O2	H35	0.960808
O2	C6	1.413608
N3	N4	1.336937
N3	C17	1.340540
N3	C12	1.441635
N4	C22	1.311607
N5	C22	1.347442
N5	C17	1.308179
C6	C12	1.537817
C6	C7	1.551317
C6	C8	1.541152
C7	C11	1.537193
C7	C9	1.554327
C7	H24	1.096639
C8	C10	1.523441
C8	H25	1.094335
C8	C13	1.526150
C9	C10	1.533643
C9	H26	1.092302
C9	H27	1.090356
C10	H28	1.089246
C10	H29	1.096849
C11	H30	1.096878
C11	C14	1.529089
C11	C15	1.525347
C12	H31	1.088090
C12	H32	1.090340
C13	H34	1.092103
C13	C16	1.502636
C13	H33	1.092763
C14	H36	1.090022
C14	H38	1.090892
C14	H37	1.092755
C15	H40	1.091187
C15	H41	1.087929
C15	H39	1.093212
C16	C18	1.389608
C16	C19	1.392824
C17	H42	1.079459
C18	H43	1.083616
C18	C20	1.387208
C19	H44	1.084003
C19	C21	1.384593
C20	H45	1.081294
C20	C23	1.384046
C21	H46	1.081354
C21	C23	1.386551
C22	H47	1.078623

Total SCF energy

	Value	Units
Total Energy	-1400.14118604	Eh
Nuclear Repulsion	2119.04063114	Eh
Electronic Energy	-3519.18181718	Eh
One Electron Energy	-6121.99304474	Eh
Two Electron Energy	2602.81122756	Eh
Potential Energy	-2795.39395565	Eh
Kinetic Energy	1395.25276961	Eh
Virial Ratio	2.00350361
Dispersion correction	-0.027477202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.69941	43.14875	-1.55066
y	-6.78350	7.24739	0.46389
z	3.95381	-3.44313	0.51069
μ [Debye]			4.31397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14118604	Eh
Final Single Point Energy	-1400.16866325
Nuclear Repulsion	2119.04063114	Eh
Dispersion correction	-0.027477202	Eh

Report data

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