ipconazole_RRR_CONF9_water

Title:	ipconazole_RRR_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208360
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_RRR_CONF9_water
Cl	6.835587	-0.120016	-0.102271
O	-1.539715	-0.036885	-1.611641
N	-3.343149	1.402619	0.223675
N	-3.872211	1.584374	-0.992406
N	-5.493138	1.448567	0.546705
C	-1.367503	-0.048752	-0.210829
C	-1.965100	-1.302304	0.536840
C	0.150823	-0.137149	0.053687
C	-0.773561	-1.901512	1.311981
C	0.251658	-0.784715	1.423180
C	-2.693939	-2.345916	-0.323748
C	-1.915187	1.252701	0.397151
C	0.949815	1.153062	-0.133832
C	-2.969971	-3.609282	0.493309
C	-4.025165	-1.847829	-0.880264
C	2.426754	0.877704	-0.129436
C	-4.319348	1.314631	1.123055
C	3.053044	0.367233	-1.264474
C	3.197246	1.076132	1.011961
C	4.404428	0.059284	-1.267199
C	4.551865	0.774030	1.030963
C	-5.158830	1.599216	-0.744941
C	5.143654	0.264654	-0.112604
H	-2.693837	-0.950616	1.277975
H	0.525430	-0.867952	-0.675078
H	-0.330594	-2.722024	0.739780
H	-1.072661	-2.311187	2.276801
H	-0.012700	-0.074907	2.213910
H	1.254337	-1.152442	1.644408
H	-2.043415	-2.623712	-1.160364
H	-1.441710	2.122245	-0.058538
H	-1.716252	1.292134	1.467346
H	0.715148	1.866755	0.659472
H	0.670994	1.622425	-1.081139
H	-2.389832	0.368095	-1.832155
H	-3.512990	-4.341079	-0.107246
H	-2.060199	-4.096363	0.842844
H	-3.584994	-3.385262	1.368672
H	-4.682812	-1.512689	-0.074081
H	-4.544240	-2.653080	-1.403851
H	-3.927472	-1.031032	-1.590725
H	-4.134687	1.179987	2.176722
H	2.479211	0.206174	-2.169277
H	2.737879	1.473804	1.908611
H	4.871128	-0.334150	-2.159781
H	5.132645	0.936268	1.928593
H	-5.881849	1.733239	-1.533688

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	1.735141
O2	C6	1.411408
O2	H35	0.967127
N3	C12	1.446252
N3	N4	1.338579
N3	C17	1.330260
N4	C22	1.310285
N5	C22	1.342686
N5	C17	1.314497
C6	C7	1.577189
C6	C8	1.543728
C6	C12	1.537328
C7	C9	1.542614
C7	C11	1.536536
C7	H24	1.097280
C8	C13	1.529116
C8	C10	1.518229
C8	H25	1.097953
C9	C10	1.520090
C9	H26	1.094017
C9	H27	1.090033
C10	H28	1.094973
C10	H29	1.090656
C11	C14	1.529663
C11	C15	1.526422
C11	H30	1.095572
C12	H31	1.089926
C12	H32	1.089242
C13	C16	1.502395
C13	H34	1.093359
C13	H33	1.092592
C14	H38	1.093023
C14	H36	1.091358
C14	H37	1.089545
C15	H39	1.093046
C15	H40	1.091793
C15	H41	1.086948
C16	C18	1.393245
C16	C19	1.391337
C17	H42	1.078166
C18	C20	1.386030
C18	H43	1.083463
C19	C21	1.388027
C19	H44	1.083117
C20	C23	1.386262
C20	H45	1.081343
C21	C23	1.384711
C21	H46	1.081372
C22	H47	1.078351

Solvation input


CPCM Dielectric	-0.03068617Eh
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	-1400.16090164	Eh
Nuclear Repulsion	2090.67453736	Eh
Electronic Energy	-3490.83543900	Eh
One Electron Energy	-6065.19448956	Eh
Two Electron Energy	2574.35905056	Eh
Potential Energy	-2795.42024845	Eh
Kinetic Energy	1395.25934682	Eh
Virial Ratio	2.00351301
Dispersion correction	-0.026977146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.39728	33.20605	-0.19124
y	-14.31813	14.53342	0.21529
z	4.48470	-3.08226	1.40244
μ [Debye]			3.63908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16090164	Eh
Final Single Point Energy	-1400.18787878
CPCM Dielectric	-0.03068617	Eh
Nuclear Repulsion	2090.67453736	Eh
Dispersion correction	-0.026977146	Eh

Report data

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