ipconazole_RSR_CONF70_gas

Title:	ipconazole_RSR_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436573
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_CONF70_gas
Cl	5.512910	1.203749	0.082277
O	-0.964681	0.018026	1.200027
N	-0.329891	-2.213133	-0.587537
N	-0.011946	-2.578539	0.658579
N	-0.540041	-4.378093	-0.557631
C	-1.306680	0.039884	-0.157075
C	-2.795444	-0.384705	-0.451910
C	-1.192255	1.511673	-0.677091
C	-3.257881	0.676613	-1.457586
C	-2.626876	1.956787	-0.939682
C	-3.670313	-0.483330	0.819176
C	-0.325129	-0.819437	-0.972275
C	-0.378085	2.464560	0.197129
C	-5.160101	-0.294211	0.538313
C	-3.476591	-1.837870	1.499188
C	1.096098	2.162660	0.198780
C	-0.644973	-3.301332	-1.297756
C	1.865059	2.442825	-0.928395
C	1.732872	1.585988	1.292585
C	3.218881	2.152678	-0.976369
C	3.087786	1.292587	1.265871
C	-0.154998	-3.884267	0.631382
C	3.823961	1.572995	0.127001
H	-2.825315	-1.373177	-0.927587
H	-0.700819	1.478398	-1.659007
H	-4.337981	0.724597	-1.581959
H	-2.848677	0.452093	-2.448911
H	-2.680117	2.789441	-1.643275
H	-3.112965	2.281120	-0.013991
H	-3.366239	0.293763	1.524900
H	0.690399	-0.431449	-0.863756
H	-0.587026	-0.778956	-2.030244
H	-0.769530	2.471708	1.214226
H	-0.528094	3.474812	-0.196891
H	-0.617616	-0.854880	1.436000
H	-5.738631	-0.496925	1.440955
H	-5.407176	0.721143	0.228127
H	-5.517462	-0.978238	-0.235337
H	-4.039394	-1.888625	2.432535
H	-2.437721	-2.052413	1.738298
H	-3.835623	-2.646186	0.856826
H	-0.932495	-3.263884	-2.337318
H	1.400539	2.906804	-1.791484
H	1.161859	1.356181	2.181491
H	3.799416	2.381092	-1.859560
H	3.566540	0.844598	2.125748
H	0.028967	-4.495164	1.500902

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	1.729419
O2	C6	1.399702
O2	H35	0.968557
N3	C12	1.445834
N3	C17	1.337111
N3	N4	1.336943
N4	C22	1.313822
N5	C22	1.343828
N5	C17	1.310805
C6	C8	1.565143
C6	C7	1.575951
C6	C12	1.538319
C7	C11	1.546215
C7	H24	1.097378
C7	C9	1.533502
C8	H25	1.098533
C8	C10	1.524867
C8	C13	1.528112
C9	H27	1.095711
C9	H26	1.088296
C9	C10	1.518301
C10	H28	1.091417
C10	H29	1.094705
C11	C15	1.527980
C11	C14	1.527782
C11	H30	1.092877
C12	H31	1.092524
C12	H32	1.090654
C13	C16	1.504780
C13	H34	1.094698
C13	H33	1.089847
C14	H38	1.092764
C14	H36	1.091124
C14	H37	1.090048
C15	H41	1.093118
C15	H40	1.087407
C15	H39	1.091082
C16	C19	1.390842
C16	C18	1.392953
C17	H42	1.079241
C18	C20	1.385396
C18	H43	1.084425
C19	H44	1.081213
C19	C21	1.386575
C20	C23	1.385489
C20	H45	1.081305
C21	C23	1.384777
C21	H46	1.081336
C22	H47	1.078473

Total SCF energy

	Value	Units
Total Energy	-1400.14061800	Eh
Nuclear Repulsion	2161.38263999	Eh
Electronic Energy	-3561.52325799	Eh
One Electron Energy	-6206.96515858	Eh
Two Electron Energy	2645.44190059	Eh
Potential Energy	-2795.38665828	Eh
Kinetic Energy	1395.24604028	Eh
Virial Ratio	2.00350804
Dispersion correction	-0.028132011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.96049	44.00512	-0.95537
y	1.08315	-0.48069	0.60246
z	-0.87893	0.09137	-0.78756
μ [Debye]			3.49989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.140618	Eh
Final Single Point Energy	-1400.16875001
Nuclear Repulsion	2161.38263999	Eh
Dispersion correction	-0.028132011	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License