ipconazole_RSR_CONF88_gas

Title:	ipconazole_RSR_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208222
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_CONF88_gas
Cl	5.303083	0.993642	1.169265
O	-1.583114	1.406777	0.993595
N	-0.212487	-1.905035	0.089752
N	-1.062019	-2.936999	0.085872
N	0.763335	-3.429873	-1.117293
C	-1.486146	0.281262	0.143005
C	-2.866233	-0.341565	-0.146378
C	-1.042536	0.791231	-1.246446
C	-3.501198	0.679560	-1.085055
C	-2.355415	1.072481	-2.020209
C	-3.709798	-0.790721	1.061993
C	-0.489286	-0.688282	0.810307
C	-0.113530	2.011153	-1.260088
C	-4.601714	0.297237	1.662762
C	-4.567543	-1.993752	0.675979
C	1.242828	1.786902	-0.653154
C	0.874451	-2.220092	-0.629505
C	2.226111	1.097924	-1.359145
C	1.556376	2.240283	0.624676
C	3.474272	0.847617	-0.810003
C	2.800042	2.002587	1.189775
C	-0.438705	-3.824598	-0.651838
C	3.752851	1.299624	0.470348
H	-2.666204	-1.239922	-0.739931
H	-0.519691	-0.031699	-1.744599
H	-3.846024	1.552381	-0.528559
H	-4.362866	0.277956	-1.620593
H	-2.383140	0.481994	-2.937374
H	-2.424598	2.118836	-2.323071
H	-3.029615	-1.142842	1.848420
H	-0.862010	-0.974781	1.796748
H	0.459767	-0.176770	0.965197
H	-0.608977	2.853606	-0.775704
H	0.017927	2.299245	-2.307424
H	-1.979036	1.134556	1.826358
H	-4.070555	1.212427	1.927193
H	-5.395000	0.584204	0.970609
H	-5.084929	-0.070994	2.568915
H	-5.246361	-1.744686	-0.142767
H	-5.177941	-2.331153	1.515210
H	-3.941354	-2.827045	0.358890
H	1.708032	-1.545123	-0.753053
H	2.018332	0.751043	-2.365261
H	0.811108	2.779104	1.194546
H	4.226032	0.313464	-1.375062
H	3.027168	2.362773	2.183869
H	-0.864911	-4.794702	-0.855384

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	1.727811
O2	C6	1.414104
O2	H35	0.961433
N3	C12	1.440939
N3	C17	1.340905
N3	N4	1.336664
N4	C22	1.311704
N5	C22	1.348094
N5	C17	1.309142
C6	C8	1.545132
C6	C12	1.542413
C6	C7	1.541524
C7	C11	1.540618
C7	C9	1.525448
C7	H24	1.095154
C8	C10	1.549665
C8	C13	1.533443
C8	H25	1.094869
C9	C10	1.530267
C9	H27	1.091127
C9	H26	1.091059
C10	H29	1.091499
C10	H28	1.091162
C11	C14	1.529735
C11	C15	1.527094
C11	H30	1.097773
C12	H31	1.092735
C12	H32	1.089191
C13	C16	1.502786
C13	H34	1.094162
C13	H33	1.090790
C14	H37	1.091205
C14	H38	1.090965
C14	H36	1.090700
C15	H39	1.092324
C15	H40	1.091208
C15	H41	1.089512
C16	C18	1.392824
C16	C19	1.391660
C17	H42	1.079678
C18	C20	1.386404
C18	H43	1.084328
C19	C21	1.386557
C19	H44	1.081898
C20	C23	1.386079
C20	H45	1.081552
C21	C23	1.385488
C21	H46	1.081454
C22	H47	1.078974

Total SCF energy

	Value	Units
Total Energy	-1400.14021290	Eh
Nuclear Repulsion	2176.02097396	Eh
Electronic Energy	-3576.16118686	Eh
One Electron Energy	-6236.02979362	Eh
Two Electron Energy	2659.86860675	Eh
Potential Energy	-2795.38904435	Eh
Kinetic Energy	1395.24883145	Eh
Virial Ratio	2.00350574
Dispersion correction	-0.029067417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.10556	44.14778	-0.95778
y	0.47356	0.32916	0.80272
z	-3.05362	3.27852	0.22490
μ [Debye]			3.22747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1402129	Eh
Final Single Point Energy	-1400.16928032
Nuclear Repulsion	2176.02097396	Eh
Dispersion correction	-0.029067417	Eh

Report data

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