ipconazole_RRS_CONF29_octanol

Title:	ipconazole_RRS_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208327
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_RRS_CONF29_octanol
Cl	5.283653	3.850891	-0.192566
O	-1.361468	-1.201438	1.608530
N	-1.270393	-2.861207	-0.549957
N	-1.790386	-3.710897	0.340232
N	0.012902	-4.609978	-0.625019
C	-1.647331	-0.558043	0.394735
C	-2.829529	0.441594	0.477887
C	-0.479446	0.403528	0.103708
C	-2.556130	1.422207	-0.675876
C	-1.039989	1.358167	-0.949256
C	-4.267414	-0.090876	0.499278
C	-1.880092	-1.570257	-0.763498
C	0.858854	-0.239193	-0.257047
C	-4.506326	-1.181996	1.541402
C	-5.239739	1.063269	0.738182
C	1.978505	0.765015	-0.254174
C	-0.197308	-3.412133	-1.118287
C	2.403146	1.382421	-1.427016
C	2.600418	1.126586	0.939001
C	3.414818	2.332432	-1.419157
C	3.614166	2.071640	0.968516
C	-0.988408	-4.743672	0.263389
C	4.013263	2.669705	-0.216588
H	-2.672601	0.973304	1.425479
H	-0.335387	0.965551	1.034714
H	-2.878815	2.431812	-0.423670
H	-3.121515	1.130927	-1.565183
H	-0.843295	0.975426	-1.954683
H	-0.565975	2.337987	-0.898998
H	-4.506213	-0.507185	-0.486872
H	-1.504561	-1.178840	-1.709107
H	-2.943213	-1.754331	-0.914416
H	0.802265	-0.698208	-1.247146
H	1.087202	-1.034193	0.457114
H	-1.976959	-1.926255	1.762705
H	-3.988843	-2.116119	1.312928
H	-4.204034	-0.858604	2.539816
H	-5.567487	-1.432740	1.589649
H	-5.060781	1.535839	1.707347
H	-6.272423	0.709830	0.731113
H	-5.159557	1.836473	-0.026811
H	0.383763	-2.920232	-1.881428
H	1.944095	1.119868	-2.372629
H	2.296786	0.658634	1.868048
H	3.730763	2.798443	-2.342839
H	4.088062	2.333090	1.905219
H	-1.133902	-5.624863	0.868568

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	1.734840
O2	C6	1.403201
O2	H35	0.963306
N3	C12	1.443567
N3	N4	1.335965
N3	C17	1.333428
N4	C22	1.309846
N5	C22	1.345275
N5	C17	1.312377
C6	C12	1.555718
C6	C7	1.550413
C6	C8	1.540542
C7	C9	1.538674
C7	C11	1.533459
C7	H24	1.097849
C8	C13	1.527836
C8	C10	1.527834
C8	H25	1.096994
C9	C10	1.541921
C9	H27	1.093330
C9	H26	1.089512
C10	H28	1.093646
C10	H29	1.089616
C11	C15	1.527921
C11	C14	1.527627
C11	H30	1.096736
C12	H31	1.090141
C12	H32	1.089443
C13	C16	1.504015
C13	H34	1.092792
C13	H33	1.092791
C14	H37	1.092151
C14	H36	1.092051
C14	H38	1.091450
C15	H39	1.092991
C15	H40	1.091515
C15	H41	1.090636
C16	C19	1.393261
C16	C18	1.391786
C17	H42	1.077958
C18	C20	1.387827
C18	H43	1.083442
C19	C21	1.386248
C19	H44	1.083651
C20	C23	1.384941
C20	H45	1.081747
C21	C23	1.386157
C21	H46	1.081825
C22	H47	1.078846

Solvation input


CPCM Dielectric	-0.02629310Eh
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	-1400.16661436	Eh
Nuclear Repulsion	2095.09653690	Eh
Electronic Energy	-3495.26315126	Eh
One Electron Energy	-6074.04662972	Eh
Two Electron Energy	2578.78347846	Eh
Potential Energy	-2795.39661063	Eh
Kinetic Energy	1395.22999628	Eh
Virial Ratio	2.00353821
Dispersion correction	-0.026571142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.35281	41.60980	-1.74301
y	-5.43606	6.12201	0.68595
z	1.90572	-2.96851	-1.06279
μ [Debye]			5.47410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16661436	Eh
Final Single Point Energy	-1400.1931855
CPCM Dielectric	-0.0262931	Eh
Nuclear Repulsion	2095.0965369	Eh
Dispersion correction	-0.026571142	Eh

Report data

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