ipconazole_RRR_CONF110_gas

Title:	ipconazole_RRR_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436718
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_RRR_CONF110_gas
Cl	5.841412	1.994081	-0.345957
O	-2.595583	-0.846576	-1.468262
N	-2.449572	1.388760	0.515281
N	-2.739366	1.877392	-0.693825
N	-1.988133	3.511955	0.633404
C	-1.895170	-0.896902	-0.250882
C	-1.792824	-2.386925	0.151520
C	-0.417204	-0.490924	-0.478815
C	-0.549403	-2.900768	-0.621894
C	0.105253	-1.679234	-1.281280
C	-3.019633	-3.280198	-0.087486
C	-2.598984	-0.025133	0.802031
C	0.396889	-0.295521	0.812262
C	-2.741901	-4.675643	0.471563
C	-4.320568	-2.752082	0.507227
C	1.764182	0.265557	0.540644
C	-2.003714	2.380018	1.294658
C	1.918506	1.614372	0.229146
C	2.901389	-0.532677	0.572685
C	3.164254	2.152381	-0.044301
C	4.157839	-0.012311	0.300331
C	-2.446386	3.152249	-0.578866
C	4.280853	1.331245	-0.008304
H	-1.576025	-2.420055	1.228059
H	-0.364721	0.437905	-1.055920
H	-0.834659	-3.638008	-1.373758
H	0.141402	-3.408606	0.053265
H	1.194620	-1.731605	-1.291770
H	-0.215306	-1.592677	-2.318571
H	-3.160829	-3.365954	-1.168796
H	-2.191536	-0.197149	1.797837
H	-3.661650	-0.257453	0.843195
H	0.491463	-1.242867	1.350778
H	-0.114030	0.387932	1.493121
H	-2.718897	0.083525	-1.706021
H	-3.572373	-5.351733	0.263496
H	-1.844330	-5.125149	0.046898
H	-2.611848	-4.643173	1.556267
H	-4.218249	-2.525964	1.571993
H	-5.109552	-3.500219	0.416900
H	-4.670545	-1.859953	-0.008717
H	-1.708272	2.235796	2.322854
H	1.050598	2.264591	0.205165
H	2.810616	-1.583674	0.820249
H	3.267809	3.202566	-0.279618
H	5.032846	-0.646705	0.330921
H	-2.569429	3.841948	-1.398771

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	1.728787
O2	C6	1.405391
O2	H35	0.967896
N3	C12	1.450394
N3	C17	1.337464
N3	N4	1.335919
N4	C22	1.313131
N5	C17	1.311023
N5	C22	1.344984
C6	C12	1.537518
C6	C7	1.546794
C6	C8	1.549566
C7	C11	1.536268
C7	H24	1.098652
C7	C9	1.551870
C8	H25	1.094773
C8	C13	1.538769
C8	C10	1.526104
C9	H27	1.091307
C9	H26	1.090960
C9	C10	1.534767
C10	H29	1.089139
C10	H28	1.090676
C11	H30	1.093856
C11	C14	1.528705
C11	C15	1.524802
C12	H31	1.089602
C12	H32	1.088543
C13	C16	1.502689
C13	H34	1.091657
C13	H33	1.093804
C14	H36	1.090905
C14	H38	1.092955
C14	H37	1.089968
C15	H39	1.093309
C15	H40	1.091038
C15	H41	1.088382
C16	C18	1.392892
C16	C19	1.389764
C17	H42	1.079478
C18	H43	1.084723
C18	C20	1.384238
C19	H44	1.083569
C19	C21	1.386948
C20	H45	1.081197
C20	C23	1.386490
C21	C23	1.384027
C21	H46	1.081216
C22	H47	1.078457

Total SCF energy

	Value	Units
Total Energy	-1400.14288949	Eh
Nuclear Repulsion	2127.18273510	Eh
Electronic Energy	-3527.32562458	Eh
One Electron Energy	-6138.21612156	Eh
Two Electron Energy	2610.89049697	Eh
Potential Energy	-2795.39777342	Eh
Kinetic Energy	1395.25488394	Eh
Virial Ratio	2.00350331
Dispersion correction	-0.027337731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.42273	32.84366	-0.57907
y	-32.20229	31.34142	-0.86087
z	3.76736	-3.00239	0.76497
μ [Debye]			3.27647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14288949	Eh
Final Single Point Energy	-1400.17022722
Nuclear Repulsion	2127.1827351	Eh
Dispersion correction	-0.027337731	Eh

Report data

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