ipconazole_RSR_CONF105_water

Title:	ipconazole_RSR_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208117
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_CONF105_water
Cl	5.435458	2.970476	-1.274187
O	-2.344016	0.417952	1.898277
N	-0.997868	-2.736075	0.684043
N	0.321400	-2.844815	0.497591
N	-0.767258	-4.383229	-0.719227
C	-1.797576	-0.368882	0.855575
C	-2.691250	-0.415825	-0.397957
C	-0.520340	0.282449	0.291479
C	-2.464631	0.959096	-1.051844
C	-1.062422	1.414573	-0.593978
C	-4.151654	-0.871250	-0.254347
C	-1.581699	-1.726625	1.533741
C	0.491230	0.735570	1.341382
C	-5.080666	0.078197	0.499196
C	-4.728147	-1.158167	-1.640077
C	1.732643	1.298991	0.709454
C	-1.626705	-3.655614	-0.048436
C	2.680084	0.454427	0.133679
C	1.957594	2.671010	0.654792
C	3.818396	0.956991	-0.477141
C	3.090252	3.195028	0.047297
C	0.406054	-3.840654	-0.347183
C	4.013043	2.329374	-0.515137
H	-2.214195	-1.150000	-1.059335
H	-0.031924	-0.453009	-0.354530
H	-3.222822	1.680639	-0.740556
H	-2.538569	0.892958	-2.136793
H	-0.398366	1.613048	-1.434182
H	-1.123595	2.348283	-0.027630
H	-4.149504	-1.821363	0.293678
H	-2.535633	-2.116033	1.891285
H	-0.939001	-1.614354	2.407033
H	0.766902	-0.110438	1.976661
H	0.040259	1.487219	1.992284
H	-2.603027	1.278173	1.549623
H	-5.118347	1.067004	0.038242
H	-6.098905	-0.314177	0.486115
H	-4.798051	0.204097	1.541656
H	-4.111562	-1.869170	-2.193607
H	-4.800906	-0.247913	-2.239396
H	-5.731983	-1.579897	-1.567212
H	-2.699085	-3.772034	-0.049577
H	2.531017	-0.618533	0.163809
H	1.239885	3.351567	1.096197
H	4.545055	0.285403	-0.913797
H	3.247160	4.264658	0.018443
H	1.359535	-4.195696	-0.705179

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	1.735060
O2	C6	1.415956
O2	H35	0.963653
N3	C12	1.442856
N3	N4	1.336808
N3	C17	1.333234
N4	C22	1.308627
N5	C22	1.345164
N5	C17	1.310738
C6	C8	1.540704
C6	C7	1.540195
C6	C12	1.532964
C7	C9	1.539264
C7	C11	1.536495
C7	H24	1.097276
C8	C10	1.536096
C8	C13	1.526725
C8	H25	1.093973
C9	C10	1.543791
C9	H26	1.091961
C9	H27	1.089475
C10	H29	1.093758
C10	H28	1.089177
C11	C15	1.528042
C11	C14	1.527200
C11	H30	1.096837
C12	H31	1.090627
C12	H32	1.090094
C13	C16	1.502625
C13	H33	1.093300
C13	H34	1.091799
C14	H36	1.091622
C14	H37	1.091302
C14	H38	1.087403
C15	H40	1.092263
C15	H39	1.091832
C15	H41	1.091262
C16	C18	1.393718
C16	C19	1.391412
C17	H42	1.078682
C18	C20	1.386155
C18	H43	1.083684
C19	C21	1.388005
C19	H44	1.083099
C20	C23	1.386638
C20	H45	1.081542
C21	C23	1.384641
C21	H46	1.081462
C22	H47	1.078583

Solvation input


CPCM Dielectric	-0.02947604Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15789523	Eh
Nuclear Repulsion	2114.13031218	Eh
Electronic Energy	-3514.28820741	Eh
One Electron Energy	-6112.14398475	Eh
Two Electron Energy	2597.85577734	Eh
Potential Energy	-2795.42081419	Eh
Kinetic Energy	1395.26291895	Eh
Virial Ratio	2.00350828
Dispersion correction	-0.027409912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.60680	42.49640	-2.11039
y	-5.28351	6.00366	0.72015
z	1.73383	-1.33277	0.40106
μ [Debye]			5.75885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15789523	Eh
Final Single Point Energy	-1400.18530515
CPCM Dielectric	-0.02947604	Eh
Nuclear Repulsion	2114.13031218	Eh
Dispersion correction	-0.027409912	Eh

Report data

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