ipconazole_RRR_CONF4_water

Title:	ipconazole_RRR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208376
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_CONF4_water
Cl	3.974274	3.297047	1.257942
O	-2.635503	-0.705046	-1.283237
N	-0.966917	1.097968	0.362506
N	-1.428890	1.710788	-0.732146
N	-0.316621	3.165525	0.551345
C	-1.520072	-1.171657	-0.548847
C	-1.816888	-2.635628	-0.123248
C	-0.305074	-1.306131	-1.503216
C	-1.285807	-3.502009	-1.295541
C	-0.702978	-2.531360	-2.323952
C	-3.271330	-2.994231	0.228895
C	-1.275672	-0.288718	0.677959
C	1.047518	-1.546885	-0.813851
C	-3.327708	-4.439635	0.724414
C	-3.930690	-2.100700	1.274449
C	1.758644	-0.328152	-0.288868
C	-0.304123	1.976032	1.110255
C	1.958566	0.791053	-1.095878
C	2.276607	-0.302292	1.002296
C	2.636238	1.904794	-0.630045
C	2.965131	0.802061	1.486597
C	-1.006710	2.941855	-0.577860
C	3.133982	1.900990	0.663533
H	-1.213488	-2.842187	0.769331
H	-0.223282	-0.420450	-2.138996
H	-2.076134	-4.111094	-1.736356
H	-0.523573	-4.197823	-0.941603
H	0.139296	-2.952339	-2.875848
H	-1.459031	-2.258316	-3.060928
H	-3.865011	-2.932472	-0.689042
H	-0.449194	-0.674715	1.272781
H	-2.154064	-0.295112	1.320846
H	1.704497	-2.016285	-1.552642
H	0.950601	-2.281145	-0.009103
H	-2.449916	0.219103	-1.513511
H	-2.921012	-5.150072	0.004184
H	-2.764420	-4.554578	1.653919
H	-4.357438	-4.739731	0.926788
H	-4.920101	-2.488218	1.525782
H	-4.071618	-1.078439	0.928100
H	-3.354342	-2.073158	2.202502
H	0.151170	1.716265	2.052093
H	1.582226	0.804872	-2.110995
H	2.143353	-1.159056	1.652125
H	2.771308	2.765572	-1.270435
H	3.355593	0.800461	2.495209
H	-1.214013	3.705299	-1.311447

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	1.734470
O2	C6	1.414652
O2	H35	0.970320
N3	C12	1.455245
N3	N4	1.336873
N3	C17	1.330196
N4	C22	1.310559
N5	C22	1.342146
N5	C17	1.314317
C6	C7	1.553205
C6	C8	1.550846
C6	C12	1.531132
C7	C9	1.551430
C7	C11	1.538831
C7	H24	1.097021
C8	C13	1.537105
C8	C10	1.527456
C8	H25	1.093315
C9	C10	1.529535
C9	H27	1.091068
C9	H26	1.090834
C10	H28	1.091439
C10	H29	1.090552
C11	C14	1.529023
C11	C15	1.525233
C11	H30	1.094934
C12	H31	1.088978
C12	H32	1.088539
C13	C16	1.505529
C13	H33	1.094427
C13	H34	1.093686
C14	H37	1.092925
C14	H38	1.091493
C14	H36	1.090346
C15	H41	1.092803
C15	H39	1.091912
C15	H40	1.088502
C16	C18	1.394222
C16	C19	1.391423
C17	H42	1.077882
C18	C20	1.384434
C18	H43	1.082721
C19	C21	1.388599
C19	H44	1.083549
C20	C23	1.386040
C20	H45	1.081333
C21	C23	1.383326
C21	H46	1.081555
C22	H47	1.078875

Solvation input


CPCM Dielectric	-0.02822418Eh
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	-1400.15461519	Eh
Nuclear Repulsion	2217.71531440	Eh
Electronic Energy	-3617.86992959	Eh
One Electron Energy	-6319.68509780	Eh
Two Electron Energy	2701.81516821	Eh
Potential Energy	-2795.42186422	Eh
Kinetic Energy	1395.26724902	Eh
Virial Ratio	2.00350282
Dispersion correction	-0.030428126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.02510	29.20504	0.17994
y	-38.29378	36.36641	-1.92737
z	-3.95013	4.44960	0.49947
μ [Debye]			5.08145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15461519	Eh
Final Single Point Energy	-1400.18504332
CPCM Dielectric	-0.02822418	Eh
Nuclear Repulsion	2217.7153144	Eh
Dispersion correction	-0.030428126	Eh

Report data

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