ipconazole_RSR_CONF1_gas

Title:	ipconazole_RSR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208289
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_CONF1_gas
Cl	5.062259	0.306588	1.056847
O	-1.304231	0.179202	1.098567
N	-0.145172	-1.924953	-0.575414
N	0.626130	-1.775573	0.507115
N	1.842895	-2.546223	-1.202236
C	-1.822718	-0.127763	-0.162758
C	-3.371253	0.101327	-0.137475
C	-1.280680	0.812188	-1.299059
C	-3.582224	1.400470	-0.914648
C	-2.538400	1.317743	-2.013927
C	-4.042747	0.065465	1.240809
C	-1.551949	-1.597999	-0.530095
C	-0.423577	1.977661	-0.787871
C	-5.519677	0.440482	1.121696
C	-3.924221	-1.294208	1.924377
C	0.950136	1.582564	-0.316642
C	0.601506	-2.382717	-1.587057
C	1.350155	1.756142	1.004245
C	1.869190	1.037057	-1.208248
C	2.614157	1.381474	1.431709
C	3.135567	0.652415	-0.800986
C	1.809860	-2.153782	0.084436
C	3.498544	0.823599	0.524297
H	-3.831110	-0.699349	-0.737792
H	-0.663074	0.243630	-2.002213
H	-3.400260	2.266532	-0.269838
H	-4.595654	1.498881	-1.304372
H	-2.864309	0.596043	-2.769533
H	-2.373756	2.262282	-2.535802
H	-3.555956	0.808813	1.877752
H	-1.963756	-1.810176	-1.517803
H	-2.041450	-2.264807	0.181576
H	-0.945897	2.520587	0.001407
H	-0.307833	2.682487	-1.617133
H	-0.451895	-0.267209	1.220063
H	-6.049423	-0.237484	0.447289
H	-6.010612	0.379231	2.094110
H	-5.664947	1.455560	0.752343
H	-2.891801	-1.557492	2.145338
H	-4.361106	-2.085403	1.308366
H	-4.464125	-1.294498	2.872703
H	0.201183	-2.590778	-2.567734
H	0.657398	2.182260	1.718768
H	1.596638	0.898989	-2.248182
H	2.905044	1.515729	2.464530
H	3.826808	0.210474	-1.504810
H	2.675081	-2.143280	0.728077

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	1.730929
O2	C6	1.397854
O2	H35	0.969804
N3	C12	1.444982
N3	C17	1.338095
N3	N4	1.337569
N4	C22	1.312599
N5	C22	1.345595
N5	C17	1.309911
C6	C8	1.571144
C6	C7	1.565593
C6	C12	1.539430
C7	C11	1.533577
C7	C9	1.528489
C7	H24	1.101331
C8	C13	1.534362
C8	C10	1.532476
C8	H25	1.095044
C9	C10	1.518166
C9	H26	1.094968
C9	H27	1.090234
C10	H28	1.094536
C10	H29	1.091611
C11	C14	1.528446
C11	C15	1.526442
C11	H30	1.093265
C12	H32	1.091201
C12	H31	1.090950
C13	C16	1.505073
C13	H34	1.094464
C13	H33	1.091122
C14	H36	1.093203
C14	H37	1.091035
C14	H38	1.089912
C15	H40	1.093768
C15	H41	1.091246
C15	H39	1.088133
C16	C19	1.391833
C16	C18	1.391002
C17	H42	1.079479
C18	C20	1.385930
C18	H43	1.082604
C19	C21	1.384746
C19	H44	1.083887
C20	C23	1.384472
C20	H45	1.081369
C21	C23	1.384713
C21	H46	1.080969
C22	H47	1.078421

Total SCF energy

	Value	Units
Total Energy	-1400.14236915	Eh
Nuclear Repulsion	2223.29833968	Eh
Electronic Energy	-3623.44070883	Eh
One Electron Energy	-6331.04902924	Eh
Two Electron Energy	2707.60832041	Eh
Potential Energy	-2795.40062205	Eh
Kinetic Energy	1395.25825289	Eh
Virial Ratio	2.00350051
Dispersion correction	-0.030683595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.57886	47.03328	-1.54557
y	3.81881	-3.69828	0.12053
z	-3.02737	2.20264	-0.82473
μ [Debye]			4.46337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14236915	Eh
Final Single Point Energy	-1400.17305275
Nuclear Repulsion	2223.29833968	Eh
Dispersion correction	-0.030683595	Eh

Report data

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