ipconazole_RRR_CONF115_water

Title:	ipconazole_RRR_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208400
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_CONF115_water
Cl	6.095743	1.424696	-0.517036
O	-2.529419	-0.784891	-1.282738
N	-2.777776	1.527001	0.340769
N	-1.881423	2.504294	0.507529
N	-3.517633	3.175199	-0.872541
C	-1.840193	-0.740472	-0.047192
C	-1.790909	-2.162099	0.560241
C	-0.356280	-0.402481	-0.305591
C	-0.476047	-2.787225	0.034871
C	0.156897	-1.728019	-0.872533
C	-3.059908	-3.021216	0.389735
C	-2.595851	0.202578	0.895279
C	0.425719	0.020338	0.948884
C	-3.192189	-3.739040	-0.952104
C	-3.135404	-4.050548	1.515429
C	1.848981	0.368693	0.619212
C	-3.735991	1.939015	-0.488306
C	2.141339	1.564830	-0.034239
C	2.903142	-0.488650	0.918601
C	3.439288	1.898073	-0.386592
C	4.211462	-0.173609	0.576179
C	-2.371271	3.465750	-0.232637
C	4.466809	1.019492	-0.078047
H	-1.678997	-2.009837	1.639982
H	-0.274300	0.412296	-1.034980
H	-0.634667	-3.725524	-0.495220
H	0.187799	-3.019675	0.869374
H	1.245831	-1.787455	-0.896939
H	-0.185254	-1.851221	-1.901241
H	-3.928908	-2.361656	0.498042
H	-2.099610	0.304008	1.858053
H	-3.588888	-0.204077	1.092304
H	0.405513	-0.769169	1.704441
H	-0.045815	0.895858	1.396288
H	-2.238332	-0.048123	-1.832001
H	-2.472754	-4.554968	-1.046796
H	-4.183753	-4.188828	-1.035004
H	-3.057268	-3.076480	-1.803371
H	-2.268837	-4.716658	1.500983
H	-4.026259	-4.674504	1.420488
H	-3.169561	-3.574401	2.497058
H	-4.578664	1.325591	-0.763685
H	1.341524	2.255991	-0.272800
H	2.707065	-1.423335	1.429982
H	3.643625	2.831820	-0.892492
H	5.015953	-0.854812	0.817772
H	-1.878474	4.422543	-0.308258

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	1.735030
O2	C6	1.415479
O2	H35	0.963975
N3	C12	1.447299
N3	N4	1.336547
N3	C17	1.332403
N4	C22	1.308508
N5	C22	1.344635
N5	C17	1.312809
C6	C7	1.546747
C6	C8	1.543699
C6	C12	1.532519
C7	C9	1.547791
C7	C11	1.541919
C7	H24	1.096152
C8	C13	1.537532
C8	C10	1.530302
C8	H25	1.096627
C9	C10	1.531639
C9	H27	1.091384
C9	H26	1.089294
C10	H29	1.091094
C10	H28	1.090828
C11	C14	1.527515
C11	C15	1.527223
C11	H30	1.096317
C12	H32	1.091013
C12	H31	1.087877
C13	C16	1.501902
C13	H33	1.092976
C13	H34	1.090436
C14	H37	1.091962
C14	H36	1.091921
C14	H38	1.087127
C15	H39	1.093092
C15	H40	1.091768
C15	H41	1.091549
C16	C18	1.393993
C16	C19	1.391376
C17	H42	1.078063
C18	C20	1.385596
C18	H43	1.083660
C19	C21	1.388598
C19	H44	1.083325
C20	C23	1.386688
C20	H45	1.081467
C21	C23	1.384451
C21	H46	1.081485
C22	H47	1.078898

Solvation input


CPCM Dielectric	-0.02860992Eh
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	-1400.15559279	Eh
Nuclear Repulsion	2108.87129501	Eh
Electronic Energy	-3509.02688780	Eh
One Electron Energy	-6101.54927251	Eh
Two Electron Energy	2592.52238471	Eh
Potential Energy	-2795.42139836	Eh
Kinetic Energy	1395.26580557	Eh
Virial Ratio	2.00350456
Dispersion correction	-0.026932553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.40808	31.59978	-0.80831
y	-30.54933	29.08398	-1.46535
z	4.71184	-3.84913	0.86270
μ [Debye]			4.78565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15559279	Eh
Final Single Point Energy	-1400.18252534
CPCM Dielectric	-0.02860992	Eh
Nuclear Repulsion	2108.87129501	Eh
Dispersion correction	-0.026932553	Eh

Report data

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