ipconazole_RRR_CONF43_gas

Title:	ipconazole_RRR_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208458
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_RRR_CONF43_gas
Cl	3.987791	2.998479	1.674389
O	-2.668420	-0.660073	-1.377571
N	-0.985239	1.177025	0.218148
N	-1.430051	1.761328	-0.899096
N	-0.249559	3.222214	0.310501
C	-1.560364	-1.100222	-0.629473
C	-1.873929	-2.563018	-0.240579
C	-0.346753	-1.263696	-1.580182
C	-1.821995	-3.248734	-1.614966
C	-0.785008	-2.466982	-2.442134
C	-3.153716	-2.807066	0.583653
C	-1.361947	-0.179091	0.575566
C	1.012926	-1.550254	-0.922611
C	-3.766793	-4.181691	0.313556
C	-2.891776	-2.698710	2.087182
C	1.723516	-0.399350	-0.263242
C	-0.287564	2.067343	0.930128
C	2.023476	0.761997	-0.972034
C	2.155671	-0.484048	1.055745
C	2.714948	1.807592	-0.386464
C	2.856337	0.550981	1.659245
C	-0.958655	2.983127	-0.805119
C	3.130275	1.696149	0.931833
H	-1.029758	-2.937724	0.353221
H	-0.243030	-0.367172	-2.197392
H	-2.797251	-3.197231	-2.097837
H	-1.569206	-4.305388	-1.523847
H	0.072414	-3.088238	-2.707134
H	-1.222162	-2.128520	-3.380330
H	-3.893714	-2.053817	0.296292
H	-0.596315	-0.561558	1.250886
H	-2.301822	-0.128483	1.128575
H	1.670149	-1.927536	-1.712307
H	0.927036	-2.376437	-0.211105
H	-2.502441	0.262559	-1.622491
H	-3.059246	-4.984737	0.533604
H	-4.640956	-4.337738	0.947588
H	-4.093767	-4.298519	-0.718277
H	-2.462296	-1.744662	2.389544
H	-2.202269	-3.481255	2.413458
H	-3.815818	-2.824202	2.653294
H	0.183750	1.830948	1.871207
H	1.707235	0.861393	-2.003327
H	1.953399	-1.382490	1.627797
H	2.921507	2.708860	-0.945899
H	3.189110	0.463719	2.684642
H	-1.139711	3.723407	-1.568502

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	1.727075
O2	C6	1.407540
O2	H35	0.968909
N3	C12	1.452139
N3	N4	1.336975
N3	C17	1.336537
N4	C22	1.312950
N5	C22	1.343349
N5	C17	1.311148
C6	C8	1.550298
C6	C7	1.545747
C6	C12	1.529696
C7	C11	1.541678
C7	C9	1.536829
C7	H24	1.098011
C8	C10	1.543673
C8	C13	1.537284
C8	H25	1.093372
C9	C10	1.539703
C9	H27	1.090286
C9	H26	1.089468
C10	H28	1.091493
C10	H29	1.088977
C11	C15	1.530017
C11	C14	1.529186
C11	H30	1.094330
C12	H32	1.091671
C12	H31	1.090197
C13	C16	1.504754
C13	H33	1.094488
C13	H34	1.093708
C14	H36	1.092670
C14	H37	1.091104
C14	H38	1.088687
C15	H40	1.092819
C15	H41	1.090910
C15	H39	1.089075
C16	C18	1.393230
C16	C19	1.390560
C17	H42	1.078726
C18	C20	1.383580
C18	H43	1.083260
C19	C21	1.387959
C19	H44	1.084138
C20	C23	1.386659
C20	H45	1.080703
C21	C23	1.384045
C21	H46	1.081569
C22	H47	1.078679

Total SCF energy

	Value	Units
Total Energy	-1400.13757367	Eh
Nuclear Repulsion	2215.80638541	Eh
Electronic Energy	-3615.94395909	Eh
One Electron Energy	-6315.78503888	Eh
Two Electron Energy	2699.84107979	Eh
Potential Energy	-2795.39248085	Eh
Kinetic Energy	1395.25490717	Eh
Virial Ratio	2.00349948
Dispersion correction	-0.030262131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.67518	28.67890	0.00372
y	-37.29701	36.16366	-1.13335
z	-5.21758	5.35761	0.14003
μ [Debye]			2.90268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13757367	Eh
Final Single Point Energy	-1400.16783581
Nuclear Repulsion	2215.80638541	Eh
Dispersion correction	-0.030262131	Eh

Report data

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