ipconazole_RSR_CONF250_gas

Title:	ipconazole_RSR_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208254
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_CONF250_gas
Cl	5.457770	2.670988	-1.431573
O	-2.536651	0.628177	1.776933
N	-0.979174	-2.586599	0.849845
N	0.351560	-2.634105	0.734992
N	-0.587676	-4.306952	-0.422256
C	-1.884723	-0.236844	0.872030
C	-2.757798	-0.373757	-0.383551
C	-0.620174	0.413176	0.286263
C	-2.564591	0.972131	-1.101284
C	-1.177174	1.483105	-0.661459
C	-4.204705	-0.869134	-0.227431
C	-1.637137	-1.558927	1.617265
C	0.389295	0.935889	1.307068
C	-5.200359	0.149278	0.322373
C	-4.705802	-1.408947	-1.567210
C	1.661734	1.387711	0.646666
C	-1.522004	-3.593746	0.152107
C	2.589860	0.445626	0.210654
C	1.931714	2.731818	0.422879
C	3.755971	0.831238	-0.428253
C	3.094344	3.136186	-0.216415
C	0.540039	-3.678660	-0.035771
C	4.001495	2.179662	-0.638249
H	-2.245045	-1.128415	-0.993246
H	-0.110774	-0.348362	-0.311453
H	-3.336690	1.683808	-0.810760
H	-2.635602	0.854924	-2.182879
H	-0.504973	1.653438	-1.501731
H	-1.272219	2.438319	-0.140346
H	-4.192083	-1.715860	0.472010
H	-2.592144	-1.956978	1.963705
H	-1.027968	-1.383667	2.506397
H	0.633552	0.148921	2.026951
H	-0.035960	1.773579	1.870013
H	-1.917361	0.894499	2.462290
H	-6.176419	-0.320781	0.450827
H	-4.894831	0.555481	1.282063
H	-5.340982	0.983583	-0.366348
H	-4.065875	-2.206763	-1.949461
H	-4.735883	-0.621902	-2.323409
H	-5.715936	-1.810689	-1.477060
H	-2.586618	-3.765330	0.097251
H	2.393021	-0.607462	0.376855
H	1.224881	3.483679	0.752959
H	4.471489	0.090681	-0.758227
H	3.292708	4.186091	-0.381979
H	1.527428	-4.002501	-0.324629

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	1.729596
O2	C6	1.411425
O2	H35	0.961333
N3	C12	1.441513
N3	C17	1.340092
N3	N4	1.336526
N4	C22	1.311753
N5	C22	1.347539
N5	C17	1.308252
C6	C8	1.537769
C6	C12	1.537718
C6	C7	1.535412
C7	C9	1.537493
C7	C11	1.537307
C7	H24	1.097339
C8	C10	1.534006
C8	C13	1.527841
C8	H25	1.093935
C9	C10	1.542552
C9	H27	1.090242
C9	H26	1.089507
C10	H29	1.092257
C10	H28	1.089461
C11	C15	1.528890
C11	C14	1.526687
C11	H30	1.098327
C12	H32	1.091952
C12	H31	1.091102
C13	C16	1.503122
C13	H34	1.095205
C13	H33	1.094172
C14	H38	1.090952
C14	H36	1.090940
C14	H37	1.085980
C15	H40	1.091871
C15	H39	1.091848
C15	H41	1.090823
C16	C18	1.392497
C16	C19	1.389098
C17	H42	1.079747
C18	C20	1.384454
C18	H43	1.084141
C19	C21	1.387054
C19	H44	1.083449
C20	C23	1.386588
C20	H45	1.081330
C21	C23	1.384126
C21	H46	1.081231
C22	H47	1.078540

Total SCF energy

	Value	Units
Total Energy	-1400.14108160	Eh
Nuclear Repulsion	2117.65776103	Eh
Electronic Energy	-3517.79884263	Eh
One Electron Energy	-6119.23794477	Eh
Two Electron Energy	2601.43910214	Eh
Potential Energy	-2795.40280207	Eh
Kinetic Energy	1395.26172046	Eh
Virial Ratio	2.00349709
Dispersion correction	-0.027422685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.49107	43.44295	-1.04812
y	-5.03257	5.33714	0.30457
z	2.54378	-1.76494	0.77884
μ [Debye]			3.40820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1410816	Eh
Final Single Point Energy	-1400.16850429
Nuclear Repulsion	2117.65776103	Eh
Dispersion correction	-0.027422685	Eh

Report data

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