ipconazole_RSR_CONF157_water

Title:	ipconazole_RSR_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208098
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_CONF157_water
Cl	5.321293	3.211236	-0.811438
O	-2.022173	-1.033097	1.478396
N	-0.773075	-2.893917	-0.369095
N	0.405668	-2.784951	-0.989624
N	0.555318	-4.233830	0.715181
C	-1.916888	-0.739704	0.100829
C	-3.146085	0.096424	-0.300280
C	-0.698503	0.184406	-0.237330
C	-2.720882	1.522199	0.034636
C	-1.299618	1.580794	-0.508869
C	-4.518297	-0.363773	0.224465
C	-1.897439	-2.047543	-0.701278
C	0.377925	0.204413	0.856332
C	-4.881423	0.176572	1.604927
C	-5.605447	0.026877	-0.774890
C	1.608110	0.960737	0.441861
C	-0.664315	-3.753081	0.645731
C	2.508403	0.406706	-0.466426
C	1.881453	2.227521	0.948123
C	3.648723	1.089779	-0.858459
C	3.016909	2.929338	0.567290
C	1.164276	-3.603991	-0.306075
C	3.893119	2.350640	-0.334857
H	-3.186741	0.037069	-1.396753
H	-0.227139	-0.188145	-1.149387
H	-2.723040	1.684148	1.115297
H	-3.374404	2.276122	-0.407380
H	-1.324995	1.770441	-1.583970
H	-0.711944	2.385964	-0.065111
H	-4.515993	-1.458080	0.286057
H	-1.856025	-1.845056	-1.769959
H	-2.806067	-2.619882	-0.509064
H	0.688338	-0.815823	1.109245
H	-0.022623	0.649733	1.770071
H	-1.180699	-1.358919	1.814657
H	-5.836128	-0.240722	1.930990
H	-4.140327	-0.070153	2.362227
H	-4.995925	1.262577	1.591484
H	-5.632451	1.108461	-0.928872
H	-6.593536	-0.276947	-0.424122
H	-5.443584	-0.440741	-1.747747
H	-1.491850	-4.018283	1.284658
H	2.322024	-0.581346	-0.871711
H	1.203218	2.679766	1.661219
H	4.339920	0.640485	-1.558436
H	3.212448	3.911431	0.975861
H	2.199741	-3.761538	-0.563983

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	1.734196
O2	C6	1.412393
O2	H35	0.962969
N3	C12	1.445991
N3	N4	1.336550
N3	C17	1.334115
N4	C22	1.309027
N5	C22	1.345545
N5	C17	1.312801
C6	C8	1.566139
C6	C7	1.539780
C6	C12	1.534339
C7	C11	1.539514
C7	C9	1.525058
C7	H24	1.098831
C8	C10	1.544335
C8	C13	1.534664
C8	H25	1.092166
C9	C10	1.522768
C9	H26	1.092731
C9	H27	1.091269
C10	H28	1.091995
C10	H29	1.091137
C11	C15	1.527486
C11	C14	1.526273
C11	H30	1.096041
C12	H32	1.090928
C12	H31	1.088483
C13	C16	1.502387
C13	H33	1.095994
C13	H34	1.092551
C14	H38	1.092107
C14	H36	1.091748
C14	H37	1.087934
C15	H39	1.092824
C15	H40	1.091635
C15	H41	1.091475
C16	C18	1.393723
C16	C19	1.391316
C17	H42	1.078598
C18	C20	1.385860
C18	H43	1.084085
C19	C21	1.388107
C19	H44	1.083067
C20	C23	1.386960
C20	H45	1.081474
C21	C23	1.384379
C21	H46	1.081514
C22	H47	1.078668

Solvation input


CPCM Dielectric	-0.02814489Eh
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	-1400.15755015	Eh
Nuclear Repulsion	2113.17871594	Eh
Electronic Energy	-3513.33626610	Eh
One Electron Energy	-6110.24848564	Eh
Two Electron Energy	2596.91221954	Eh
Potential Energy	-2795.41901715	Eh
Kinetic Energy	1395.26146700	Eh
Virial Ratio	2.00350908
Dispersion correction	-0.027071598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.00922	45.10294	-1.90628
y	-3.58182	3.69818	0.11635
z	3.84813	-4.03627	-0.18814
μ [Debye]			4.87789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15755015	Eh
Final Single Point Energy	-1400.18462175
CPCM Dielectric	-0.02814489	Eh
Nuclear Repulsion	2113.17871594	Eh
Dispersion correction	-0.027071598	Eh

Report data

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