ipconazole_RSS_CONF98_water

Title:	ipconazole_RSS_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207979
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_RSS_CONF98_water
Cl	4.689770	-4.761058	0.407816
O	-0.720974	1.693282	-1.749451
N	-1.518596	3.370959	0.562527
N	-1.798195	4.004854	-0.580525
N	-2.856588	4.989465	1.127964
C	-0.990017	1.165676	-0.462123
C	-2.440613	0.625126	-0.442255
C	-0.104496	-0.083567	-0.303812
C	-2.305424	-0.667902	-1.261753
C	-0.896375	-1.218812	-0.980759
C	-3.125450	0.433208	0.926362
C	-0.656099	2.205367	0.609101
C	1.323891	0.079355	-0.831956
C	-2.581735	-0.692955	1.800827
C	-4.625953	0.234665	0.718188
C	2.171436	-1.123937	-0.528253
C	-2.158075	3.967095	1.565973
C	2.690814	-1.327534	0.748828
C	2.446726	-2.075647	-1.505794
C	3.463012	-2.439690	1.046494
C	3.215434	-3.197617	-1.228940
C	-2.601976	4.962823	-0.190452
C	3.718663	-3.368502	0.049484
H	-3.068518	1.342419	-0.981841
H	-0.028219	-0.294999	0.765983
H	-2.410965	-0.440454	-2.322678
H	-3.085787	-1.393276	-1.027383
H	-0.933019	-2.095160	-0.332830
H	-0.414594	-1.540430	-1.906049
H	-3.017960	1.364929	1.490331
H	0.379373	2.533318	0.496583
H	-0.751086	1.784160	1.608590
H	1.787825	0.962466	-0.383726
H	1.306983	0.244305	-1.909609
H	-1.218367	2.519907	-1.836759
H	-1.540134	-0.552263	2.089893
H	-2.665353	-1.666126	1.312804
H	-3.156194	-0.750955	2.726977
H	-5.063363	1.054925	0.146169
H	-5.147423	0.187502	1.675590
H	-4.844798	-0.693299	0.185487
H	-2.080454	3.634172	2.588842
H	2.499595	-0.602102	1.530826
H	2.062875	-1.940811	-2.509563
H	3.863196	-2.575064	2.042107
H	3.419999	-3.921905	-2.005641
H	-3.020834	5.668717	-0.889894

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	1.735126
O2	C6	1.417027
O2	H35	0.968675
N3	C12	1.450750
N3	N4	1.336625
N3	C17	1.330870
N4	C22	1.309933
N5	C22	1.343041
N5	C17	1.313397
C6	C7	1.548166
C6	C8	1.539421
C6	C12	1.529699
C7	C11	1.542383
C7	C9	1.536807
C7	H24	1.095412
C8	C10	1.540815
C8	C13	1.531590
C8	H25	1.093153
C9	C10	1.538791
C9	H27	1.090900
C9	H26	1.090153
C10	H29	1.091656
C10	H28	1.090477
C11	C15	1.527830
C11	C14	1.525961
C11	H30	1.094404
C12	H31	1.091977
C12	H32	1.088768
C13	C16	1.502824
C13	H33	1.093632
C13	H34	1.090335
C14	H37	1.091888
C14	H38	1.091385
C14	H36	1.090085
C15	H41	1.092145
C15	H39	1.091494
C15	H40	1.091226
C16	C18	1.393607
C16	C19	1.391806
C17	H42	1.078482
C18	C20	1.386285
C18	H43	1.083668
C19	C21	1.387940
C19	H44	1.083086
C20	C23	1.386390
C20	H45	1.081535
C21	C23	1.384489
C21	H46	1.081529
C22	H47	1.078400

Solvation input


CPCM Dielectric	-0.03051447Eh
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	-1400.15858958	Eh
Nuclear Repulsion	2096.14575379	Eh
Electronic Energy	-3496.30434337	Eh
One Electron Energy	-6076.24785420	Eh
Two Electron Energy	2579.94351083	Eh
Potential Energy	-2795.43205706	Eh
Kinetic Energy	1395.27346747	Eh
Virial Ratio	2.00350119
Dispersion correction	-0.026753478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.75156	31.30114	-0.45042
y	8.88136	-8.89443	-0.01307
z	1.74420	-0.67070	1.07350
μ [Debye]			2.95926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15858958	Eh
Final Single Point Energy	-1400.18534306
CPCM Dielectric	-0.03051447	Eh
Nuclear Repulsion	2096.14575379	Eh
Dispersion correction	-0.026753478	Eh

Report data

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