ipconazole_RRS_CONF1_octanol

Title:	ipconazole_RRS_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436637
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRS_CONF1_octanol
Cl	5.207128	0.731316	1.269532
O	-1.161267	0.370717	1.340240
N	-0.388853	-1.743133	-0.514785
N	0.424862	-1.741739	0.546345
N	1.358210	-2.875423	-1.132398
C	-1.809462	0.245943	0.097778
C	-3.296514	0.646495	0.282586
C	-1.344316	1.309381	-0.931004
C	-3.773515	1.023034	-1.126881
C	-2.515729	1.426755	-1.912124
C	-4.242875	-0.323888	1.002129
C	-1.731008	-1.197087	-0.428757
C	-0.031498	1.144858	-1.691867
C	-3.780942	-0.718435	2.402507
C	-5.640784	0.287899	1.089292
C	1.254793	1.051583	-0.913330
C	0.181002	-2.427727	-1.506524
C	2.316674	0.325416	-1.445843
C	1.458996	1.703971	0.300336
C	3.532150	0.220558	-0.788389
C	2.666880	1.610504	0.975730
C	1.462958	-2.422772	0.128937
C	3.693930	0.859580	0.428701
H	-3.259124	1.564174	0.885860
H	-1.293636	2.243571	-0.359914
H	-4.508297	1.827098	-1.094036
H	-4.271479	0.173463	-1.602191
H	-2.362898	0.762451	-2.767170
H	-2.583064	2.435847	-2.320648
H	-4.333582	-1.236398	0.399714
H	-2.169075	-1.275404	-1.424022
H	-2.300339	-1.861842	0.221819
H	0.044753	2.008517	-2.363001
H	-0.098514	0.285212	-2.363818
H	-0.356280	-0.170537	1.344007
H	-4.529327	-1.354006	2.880272
H	-2.841584	-1.267933	2.407568
H	-3.647315	0.160797	3.036528
H	-5.624708	1.234396	1.636574
H	-6.324512	-0.381725	1.614658
H	-6.074075	0.481463	0.107488
H	-0.292077	-2.578615	-2.464430
H	2.197968	-0.180291	-2.396323
H	0.671249	2.296849	0.744359
H	4.337498	-0.356382	-1.222944
H	2.798010	2.119740	1.921043
H	2.323125	-2.591568	0.757013

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	1.735862
O2	H35	0.970038
O2	C6	1.406925
N3	N4	1.337210
N3	C17	1.333023
N3	C12	1.451533
N4	C22	1.309839
N5	C17	1.313857
N5	C22	1.344184
C6	C8	1.551017
C6	C7	1.551103
C6	C12	1.538093
C7	H24	1.098850
C7	C9	1.534897
C7	C11	1.534596
C8	H25	1.096095
C8	C10	1.532508
C8	C13	1.526261
C9	H26	1.089726
C9	C10	1.536757
C9	H27	1.093462
C10	H29	1.090730
C10	H28	1.093508
C11	C14	1.526469
C11	H30	1.097181
C11	C15	1.528408
C12	H32	1.090544
C12	H31	1.090224
C13	H34	1.093161
C13	C16	1.506441
C13	H33	1.096422
C14	H38	1.092194
C14	H37	1.088286
C14	H36	1.091920
C15	H39	1.093450
C15	H41	1.090480
C15	H40	1.091737
C16	C19	1.392944
C16	C18	1.392293
C17	H42	1.078960
C18	C20	1.385865
C18	H43	1.083163
C19	C21	1.387039
C19	H44	1.081298
C20	H45	1.081796
C20	C23	1.384135
C21	C23	1.384904
C21	H46	1.081727
C22	H47	1.078359

Solvation input


CPCM Dielectric	-0.02490087Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16486224	Eh
Nuclear Repulsion	2207.62514445	Eh
Electronic Energy	-3607.79000669	Eh
One Electron Energy	-6299.67883415	Eh
Two Electron Energy	2691.88882746	Eh
Potential Energy	-2795.40430829	Eh
Kinetic Energy	1395.23944605	Eh
Virial Ratio	2.00353016
Dispersion correction	-0.030255307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.83288	46.58837	-2.24452
y	2.78077	-2.68730	0.09346
z	-3.96881	2.29078	-1.67804
μ [Debye]			7.12719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16486224	Eh
Final Single Point Energy	-1400.19511755
CPCM Dielectric	-0.02490087	Eh
Nuclear Repulsion	2207.62514445	Eh
Dispersion correction	-0.030255307	Eh

Report data

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