ipconazole_RSR_CONF157_gas

Title:	ipconazole_RSR_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436595
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_CONF157_gas
Cl	5.297876	3.217174	-0.998944
O	-2.016140	-1.013555	1.484219
N	-0.764301	-2.887399	-0.286753
N	0.482782	-2.755303	-0.749135
N	0.387229	-4.402690	0.767636
C	-1.890748	-0.704557	0.116998
C	-3.128888	0.112117	-0.298794
C	-0.690410	0.247695	-0.195466
C	-2.747338	1.536051	0.091262
C	-1.310422	1.648411	-0.403226
C	-4.505364	-0.391872	0.172760
C	-1.830510	-2.005914	-0.696877
C	0.408497	0.247955	0.874171
C	-4.906841	0.075290	1.569707
C	-5.577827	0.021779	-0.834468
C	1.632787	0.995164	0.423853
C	-0.801693	-3.873627	0.620347
C	2.454326	0.460218	-0.566229
C	1.973192	2.229609	0.962456
C	3.579044	1.135367	-1.007499
C	3.096148	2.921352	0.531685
C	1.136693	-3.684380	-0.091063
C	3.893558	2.367678	-0.454135
H	-3.135901	0.082688	-1.398607
H	-0.227113	-0.084698	-1.127249
H	-2.791598	1.657161	1.175779
H	-3.405619	2.288207	-0.346513
H	-1.301326	1.908289	-1.463661
H	-0.748086	2.432194	0.106072
H	-4.484051	-1.488023	0.189404
H	-1.700905	-1.794262	-1.757939
H	-2.766414	-2.555305	-0.578917
H	0.716929	-0.776392	1.109571
H	0.029460	0.692015	1.798813
H	-1.172352	-1.320880	1.827235
H	-5.854927	-0.382289	1.857327
H	-4.168276	-0.187196	2.322704
H	-5.053542	1.156782	1.599948
H	-5.634409	1.108675	-0.926758
H	-6.564144	-0.328863	-0.527305
H	-5.378897	-0.383634	-1.828146
H	-1.706193	-4.171164	1.128531
H	2.209033	-0.504846	-0.995273
H	1.356281	2.664171	1.739997
H	4.210093	0.706869	-1.773922
H	3.348243	3.880575	0.962287
H	2.191617	-3.852185	-0.241786

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	1.729326
O2	H35	0.961294
O2	C6	1.407301
N3	N4	1.336586
N3	C17	1.340475
N3	C12	1.442920
N4	C22	1.312952
N5	C17	1.309632
N5	C22	1.347230
C6	C12	1.536083
C6	C7	1.540399
C6	C8	1.563723
C7	C9	1.524897
C7	H24	1.100229
C7	C11	1.539823
C8	C13	1.533532
C8	H25	1.092405
C8	C10	1.545828
C9	H27	1.091201
C9	H26	1.092156
C9	C10	1.523769
C10	H28	1.091852
C10	H29	1.090835
C11	H30	1.096485
C11	C14	1.526724
C11	C15	1.528330
C12	H32	1.091632
C12	H31	1.089700
C13	H33	1.095368
C13	C16	1.503328
C13	H34	1.093536
C14	H37	1.086914
C14	H38	1.091815
C14	H36	1.091316
C15	H39	1.092274
C15	H40	1.090926
C15	H41	1.091480
C16	C18	1.393325
C16	C19	1.389181
C17	H42	1.079305
C18	C20	1.384029
C18	H43	1.084249
C19	C21	1.387481
C19	H44	1.083510
C20	C23	1.386983
C20	H45	1.081313
C21	H46	1.081239
C21	C23	1.383567
C22	H47	1.078768

Total SCF energy

	Value	Units
Total Energy	-1400.14110930	Eh
Nuclear Repulsion	2109.27890038	Eh
Electronic Energy	-3509.42000968	Eh
One Electron Energy	-6102.45305194	Eh
Two Electron Energy	2593.03304226	Eh
Potential Energy	-2795.39298844	Eh
Kinetic Energy	1395.25187915	Eh
Virial Ratio	2.00350419
Dispersion correction	-0.026864730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.82708	45.48642	-1.34066
y	-3.55894	3.70177	0.14283
z	4.21172	-4.37572	-0.16400
μ [Debye]			3.45223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1411093	Eh
Final Single Point Energy	-1400.16797403
Nuclear Repulsion	2109.27890038	Eh
Dispersion correction	-0.026864730	Eh

Report data

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