ipconazole_RSR_CONF15_gas

Title:	ipconazole_RSR_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436597
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_CONF15_gas
Cl	4.960357	0.260266	1.194977
O	-1.392142	0.076459	1.021151
N	-0.192669	-1.942738	-0.709674
N	0.555438	-1.828242	0.393252
N	1.812286	-2.528849	-1.316839
C	-1.876525	-0.158842	-0.267978
C	-3.420566	0.081405	-0.298544
C	-1.291095	0.821249	-1.347337
C	-3.605427	1.396332	-1.053380
C	-2.518330	1.333370	-2.111601
C	-4.235211	-0.034146	1.002354
C	-1.600630	-1.616307	-0.685887
C	-0.475280	1.977357	-0.753260
C	-4.119402	-1.408880	1.655825
C	-4.019931	1.072892	2.032596
C	0.887497	1.576936	-0.254870
C	0.578010	-2.358729	-1.721362
C	1.240055	1.685890	1.086178
C	1.842242	1.085733	-1.140569
C	2.491865	1.298820	1.537966
C	3.096959	0.689361	-0.709404
C	1.750263	-2.183597	-0.017893
C	3.411887	0.793843	0.634978
H	-3.834101	-0.695628	-0.958674
H	-0.630443	0.283679	-2.035256
H	-3.444968	2.256595	-0.399035
H	-4.610199	1.494755	-1.468228
H	-2.805719	0.621905	-2.892150
H	-2.332704	2.286402	-2.610249
H	-5.275641	0.061196	0.665564
H	-1.987453	-1.793709	-1.690369
H	-2.107062	-2.305950	-0.008118
H	-1.032109	2.472782	0.043829
H	-0.343253	2.723951	-1.542663
H	-0.541321	-0.375432	1.137958
H	-3.127945	-1.573590	2.076170
H	-4.839109	-1.507141	2.470009
H	-4.330486	-2.211867	0.945304
H	-4.162851	2.066464	1.606902
H	-3.028590	1.034384	2.475503
H	-4.750755	0.969441	2.836718
H	0.199509	-2.533172	-2.717128
H	0.518428	2.068354	1.796793
H	1.606773	0.999292	-2.195007
H	2.745529	1.381848	2.585858
H	3.816463	0.289976	-1.410365
H	2.601619	-2.191654	0.644020

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	1.730914
O2	C6	1.397085
O2	H35	0.970436
N3	N4	1.337617
N3	C17	1.338098
N3	C12	1.445502
N4	C22	1.312602
N5	C17	1.309968
N5	C22	1.345476
C6	C8	1.571090
C6	C12	1.541094
C6	C7	1.562919
C7	C9	1.527411
C7	H24	1.100256
C7	C11	1.539264
C8	C13	1.534623
C8	H25	1.094840
C8	C10	1.533777
C9	H26	1.092688
C9	H27	1.091491
C9	C10	1.518412
C10	H28	1.094546
C10	H29	1.091502
C11	H30	1.097730
C11	C14	1.526542
C11	C15	1.527507
C12	H31	1.090911
C12	H32	1.091536
C13	H33	1.091263
C13	C16	1.505288
C13	H34	1.094528
C14	H36	1.089406
C14	H37	1.091114
C14	H38	1.092788
C15	H40	1.086465
C15	H39	1.090333
C15	H41	1.091521
C16	C19	1.391862
C16	C18	1.390891
C17	H42	1.079464
C18	C20	1.385988
C18	H43	1.082589
C19	C21	1.384676
C19	H44	1.083862
C20	H45	1.081349
C20	C23	1.384496
C21	C23	1.384723
C21	H46	1.080991
C22	H47	1.078425

Total SCF energy

	Value	Units
Total Energy	-1400.13873438	Eh
Nuclear Repulsion	2234.73751346	Eh
Electronic Energy	-3634.87624784	Eh
One Electron Energy	-6353.95823573	Eh
Two Electron Energy	2719.08198790	Eh
Potential Energy	-2795.39873872	Eh
Kinetic Energy	1395.26000434	Eh
Virial Ratio	2.00349665
Dispersion correction	-0.031194490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.75508	44.21573	-1.53935
y	5.03065	-4.92800	0.10264
z	-2.59481	1.68374	-0.91108
μ [Debye]			4.55414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13873438	Eh
Final Single Point Energy	-1400.16992887
Nuclear Repulsion	2234.73751346	Eh
Dispersion correction	-0.031194490	Eh

Report data

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