ipconazole_RSR_CONF47_gas

Title:	ipconazole_RSR_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208241
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_CONF47_gas
Cl	5.053825	3.310365	-0.503616
O	-2.076808	-1.475901	1.356648
N	-0.657427	-2.801936	-0.892193
N	-0.290410	-3.414572	0.238073
N	1.344799	-3.558710	-1.280526
C	-1.990746	-0.940649	0.065916
C	-3.263395	-0.093940	-0.261784
C	-0.778154	0.040695	-0.113768
C	-2.688070	1.062119	-1.085412
C	-1.403259	1.413242	-0.355618
C	-4.061352	0.336031	0.992697
C	-1.908866	-2.080712	-0.964654
C	0.254351	0.007288	1.013701
C	-4.883539	1.603478	0.768464
C	-5.000022	-0.786456	1.434092
C	1.462562	0.830883	0.668036
C	0.333576	-2.893886	-1.785192
C	1.607067	2.138707	1.117274
C	2.460197	0.306229	-0.150041
C	2.704743	2.908197	0.762469
C	3.564067	1.058900	-0.515376
C	0.915505	-3.854825	-0.040589
C	3.678374	2.361636	-0.056174
H	-3.954246	-0.681287	-0.881404
H	-0.251121	-0.226145	-1.039044
H	-3.374820	1.897032	-1.211346
H	-2.447760	0.716395	-2.097143
H	-0.747284	2.080735	-0.914925
H	-1.630743	1.908314	0.594552
H	-3.366953	0.538657	1.812430
H	-1.994321	-1.686729	-1.978129
H	-2.729477	-2.783890	-0.807247
H	0.575432	-1.018983	1.206998
H	-0.199834	0.368281	1.938793
H	-1.443165	-2.202202	1.441182
H	-5.544372	1.511790	-0.097066
H	-5.514963	1.796119	1.637261
H	-4.265096	2.489744	0.624133
H	-5.503367	-0.528825	2.367353
H	-4.473942	-1.724492	1.591810
H	-5.776410	-0.953330	0.682164
H	0.274845	-2.473051	-2.777408
H	0.850645	2.569734	1.762007
H	2.381876	-0.716489	-0.503500
H	2.803176	3.922781	1.123281
H	4.332629	0.634308	-1.146473
H	1.500412	-4.408471	0.676872

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	1.729785
O2	C6	1.399961
O2	H35	0.967555
N3	C12	1.446207
N3	C17	1.337157
N3	N4	1.336984
N4	C22	1.313661
N5	C22	1.345147
N5	C17	1.311202
C6	C8	1.570255
C6	C7	1.563310
C6	C12	1.539000
C7	C11	1.547686
C7	C9	1.531612
C7	H24	1.098263
C8	C13	1.529173
C8	C10	1.527460
C8	H25	1.097772
C9	C10	1.518758
C9	H27	1.095844
C9	H26	1.088377
C10	H29	1.095294
C10	H28	1.090263
C11	C15	1.528368
C11	C14	1.527316
C11	H30	1.093256
C12	H32	1.092080
C12	H31	1.090714
C13	C16	1.502520
C13	H33	1.092561
C13	H34	1.091968
C14	H36	1.092817
C14	H37	1.091153
C14	H38	1.090308
C15	H41	1.093627
C15	H39	1.091195
C15	H40	1.086990
C16	C19	1.392763
C16	C18	1.390360
C17	H42	1.079372
C18	C20	1.386685
C18	H43	1.083346
C19	C21	1.385104
C19	H44	1.084905
C20	C23	1.384508
C20	H45	1.081321
C21	C23	1.386021
C21	H46	1.081318
C22	H47	1.078606

Total SCF energy

	Value	Units
Total Energy	-1400.14163924	Eh
Nuclear Repulsion	2131.36853569	Eh
Electronic Energy	-3531.51017493	Eh
One Electron Energy	-6146.70206292	Eh
Two Electron Energy	2615.19188799	Eh
Potential Energy	-2795.38460362	Eh
Kinetic Energy	1395.24296438	Eh
Virial Ratio	2.00351098
Dispersion correction	-0.027492947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.97338	43.79827	-1.17511
y	-3.48312	3.41367	-0.06945
z	4.52333	-5.07492	-0.55159
μ [Debye]			3.30431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14163924	Eh
Final Single Point Energy	-1400.16913219
Nuclear Repulsion	2131.36853569	Eh
Dispersion correction	-0.027492947	Eh

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