ipconazole_RRR_CONF80_octanol

Title:	ipconazole_RRR_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208409
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_CONF80_octanol
Cl	6.014456	1.576659	-0.410883
O	-2.391229	-1.179640	-1.416638
N	-2.578047	1.476555	-0.074574
N	-2.636086	1.614160	-1.401406
N	-2.405177	3.609929	-0.430726
C	-1.850482	-0.900424	-0.142093
C	-1.824517	-2.208890	0.662768
C	-0.343083	-0.580553	-0.305380
C	-0.749872	-3.016339	-0.067680
C	0.293328	-1.975403	-0.516573
C	-3.152685	-2.927077	0.954229
C	-2.687038	0.174630	0.556304
C	0.301820	0.161078	0.876242
C	-3.771987	-3.671159	-0.225298
C	-2.968846	-3.887923	2.127828
C	1.731822	0.527466	0.589151
C	-2.445260	2.675391	0.491243
C	2.791482	-0.098005	1.237713
C	2.029379	1.497138	-0.367386
C	4.110474	0.219096	0.941116
C	3.337911	1.827359	-0.679701
C	-2.523435	2.908354	-1.570598
C	4.372259	1.178555	-0.021698
H	-1.412971	-1.931651	1.642496
H	-0.212074	0.043081	-1.194647
H	-1.175453	-3.525545	-0.933721
H	-0.314670	-3.789133	0.567450
H	1.211063	-2.068429	0.067086
H	0.582804	-2.128585	-1.556404
H	-3.875849	-2.170184	1.279477
H	-2.393568	0.296386	1.598144
H	-3.738116	-0.121267	0.551155
H	0.256583	-0.449598	1.781500
H	-0.244654	1.080089	1.097704
H	-2.443494	-0.339793	-1.898024
H	-3.140906	-4.496314	-0.562086
H	-4.729358	-4.105793	0.068808
H	-3.953159	-3.022316	-1.078839
H	-2.254428	-4.680737	1.892900
H	-3.911775	-4.370938	2.392221
H	-2.605960	-3.371863	3.019223
H	-2.380262	2.816451	1.559263
H	2.592252	-0.848479	1.993330
H	1.227547	2.012065	-0.884408
H	4.919550	-0.281354	1.456240
H	3.546071	2.581218	-1.427349
H	-2.527103	3.357942	-2.551353

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	1.734002
O2	C6	1.412386
O2	H35	0.969436
N3	C12	1.450826
N3	N4	1.335210
N3	C17	1.332287
N4	C22	1.310059
N5	C22	1.343689
N5	C17	1.313391
C6	C8	1.549591
C6	C7	1.536411
C6	C12	1.530792
C7	C11	1.537782
C7	C9	1.529833
C7	H24	1.098225
C8	C10	1.547652
C8	C13	1.536928
C8	H25	1.094019
C9	C10	1.540558
C9	H26	1.091071
C9	H27	1.090872
C10	H28	1.091581
C10	H29	1.090188
C11	C15	1.527860
C11	C14	1.525935
C11	H30	1.096193
C12	H32	1.091946
C12	H31	1.089211
C13	C16	1.503851
C13	H33	1.092915
C13	H34	1.091907
C14	H36	1.092049
C14	H37	1.091771
C14	H38	1.087360
C15	H39	1.092766
C15	H41	1.092057
C15	H40	1.091935
C16	C19	1.394190
C16	C18	1.390944
C17	H42	1.079254
C18	C20	1.388619
C18	H43	1.083449
C19	C21	1.385223
C19	H44	1.084157
C20	C23	1.384234
C20	H45	1.081853
C21	C23	1.387008
C21	H46	1.081948
C22	H47	1.078899

Solvation input


CPCM Dielectric	-0.02540596Eh
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	-1400.16888934	Eh
Nuclear Repulsion	2112.27341173	Eh
Electronic Energy	-3512.44230107	Eh
One Electron Energy	-6108.51743667	Eh
Two Electron Energy	2596.07513561	Eh
Potential Energy	-2795.41643613	Eh
Kinetic Energy	1395.24754679	Eh
Virial Ratio	2.00352722
Dispersion correction	-0.026571521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.51301	32.64585	-0.86716
y	-30.03322	29.41688	-0.61634
z	8.88015	-7.22476	1.65539
μ [Debye]			5.00170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16888934	Eh
Final Single Point Energy	-1400.19546086
CPCM Dielectric	-0.02540596	Eh
Nuclear Repulsion	2112.27341173	Eh
Dispersion correction	-0.026571521	Eh

Report data

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