ipconazole_RRS_CONF26_gas

Title:	ipconazole_RRS_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208347
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_RRS_CONF26_gas
Cl	4.938106	1.554584	1.696975
O	-0.852373	0.205419	1.138100
N	-0.591341	-2.131678	-0.542393
N	-0.185067	-2.597776	-1.727640
N	1.143638	-3.367403	-0.095434
C	-1.651076	0.110134	-0.013166
C	-3.059177	0.703226	0.253925
C	-1.188115	1.039383	-1.157472
C	-3.615980	0.965755	-1.159692
C	-2.394603	1.084872	-2.091077
C	-4.039378	-0.050338	1.160478
C	-1.814009	-1.370150	-0.410786
C	0.139300	0.779185	-1.870098
C	-3.476430	-0.359005	2.545661
C	-5.328743	0.757857	1.308487
C	1.351088	0.967448	-0.992344
C	0.209562	-2.607325	0.422224
C	1.616781	2.203646	-0.401498
C	2.238365	-0.073949	-0.740771
C	2.714775	2.392664	0.419588
C	3.340912	0.094525	0.084985
C	0.858271	-3.328946	-1.412296
C	3.572069	1.329695	0.663829
H	-2.863816	1.669721	0.736553
H	-1.111099	2.027710	-0.685240
H	-4.226655	1.867986	-1.180213
H	-4.272245	0.149013	-1.472734
H	-2.356589	0.260376	-2.807954
H	-2.403986	2.001329	-2.682152
H	-4.312499	-0.996705	0.676678
H	-2.344318	-1.479648	-1.355102
H	-2.414546	-1.869347	0.349697
H	0.200530	1.490108	-2.701013
H	0.150102	-0.211575	-2.326500
H	0.069933	0.313178	0.882930
H	-3.158472	0.554819	3.050005
H	-4.239665	-0.831594	3.165935
H	-2.615408	-1.023959	2.520265
H	-5.825558	0.931655	0.353946
H	-5.127631	1.731434	1.761772
H	-6.038510	0.238126	1.953385
H	0.071179	-2.382346	1.467795
H	0.955634	3.042374	-0.584981
H	2.077628	-1.038582	-1.201738
H	2.904243	3.358430	0.867354
H	4.009426	-0.734019	0.273027
H	1.428043	-3.857982	-2.160424

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	1.727432
O2	C6	1.404428
O2	H35	0.963002
N3	C12	1.446431
N3	C17	1.340959
N3	N4	1.336831
N4	C22	1.312481
N5	C22	1.347976
N5	C17	1.310796
C6	C7	1.551078
C6	C8	1.545080
C6	C12	1.541392
C7	C9	1.541838
C7	C11	1.533131
C7	H24	1.097820
C8	C13	1.528911
C8	C10	1.526205
C8	H25	1.098055
C9	C10	1.540594
C9	H27	1.093502
C9	H26	1.089663
C10	H28	1.093230
C10	H29	1.090574
C11	C15	1.528904
C11	C14	1.526734
C11	H30	1.097391
C12	H32	1.090035
C12	H31	1.088554
C13	C16	1.508087
C13	H33	1.095254
C13	H34	1.090883
C14	H37	1.091150
C14	H36	1.091116
C14	H38	1.088195
C15	H40	1.092596
C15	H41	1.090772
C15	H39	1.090036
C16	C18	1.395664
C16	C19	1.391063
C17	H42	1.078417
C18	C20	1.384016
C18	H43	1.083626
C19	C21	1.387756
C19	H44	1.081131
C20	C23	1.387267
C20	H45	1.081248
C21	C23	1.383524
C21	H46	1.081090
C22	H47	1.078988

Total SCF energy

	Value	Units
Total Energy	-1400.13921942	Eh
Nuclear Repulsion	2182.56439649	Eh
Electronic Energy	-3582.70361591	Eh
One Electron Energy	-6248.91576049	Eh
Two Electron Energy	2666.21214458	Eh
Potential Energy	-2795.37861865	Eh
Kinetic Energy	1395.23939924	Eh
Virial Ratio	2.00351181
Dispersion correction	-0.029190455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.41700	44.07408	-1.34292
y	2.38196	-1.60807	0.77389
z	-3.52146	3.02733	-0.49413
μ [Debye]			4.13501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13921942	Eh
Final Single Point Energy	-1400.16840987
Nuclear Repulsion	2182.56439649	Eh
Dispersion correction	-0.029190455	Eh

Report data

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