ipconazole_RRS_CONF25_octanol

Title:	ipconazole_RRS_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208328
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_CONF25_octanol
Cl	4.991974	1.349216	1.762566
O	-0.774026	-0.007393	1.107166
N	-0.561318	-2.067341	-0.772347
N	-0.191165	-2.435198	-2.003195
N	1.172660	-3.343416	-0.480594
C	-1.642841	0.089456	0.008715
C	-3.058888	0.635566	0.355119
C	-1.197595	1.149778	-1.023088
C	-3.628603	1.058401	-1.011992
C	-2.415240	1.304360	-1.929880
C	-4.022198	-0.227247	1.177929
C	-1.789528	-1.333605	-0.541694
C	0.120577	0.984485	-1.774007
C	-3.448282	-0.671243	2.520853
C	-5.323474	0.538447	1.414355
C	1.343720	1.074176	-0.900979
C	0.256907	-2.622882	0.124488
C	2.257506	0.030344	-0.825771
C	1.602976	2.221343	-0.151622
C	3.380715	0.102851	-0.014438
C	2.717712	2.315679	0.666354
C	0.852908	-3.195042	-1.780373
C	3.597823	1.246540	0.733804
H	-2.873673	1.545844	0.943396
H	-1.119525	2.081436	-0.444779
H	-4.250490	1.948599	-0.921589
H	-4.272409	0.273169	-1.416569
H	-2.381059	0.578439	-2.746942
H	-2.437138	2.289826	-2.396670
H	-4.279248	-1.122991	0.599546
H	-2.330554	-1.333701	-1.485704
H	-2.380333	-1.928178	0.154884
H	0.164311	1.790624	-2.513806
H	0.131342	0.055486	-2.345293
H	-0.564722	0.878827	1.421360
H	-2.569627	-1.306525	2.423357
H	-3.162972	0.188981	3.131851
H	-4.195403	-1.236125	3.082620
H	-5.136755	1.475022	1.946321
H	-6.015610	-0.049354	2.020155
H	-5.838702	0.782966	0.484932
H	0.149328	-2.486869	1.187763
H	2.103067	-0.861530	-1.417816
H	0.929864	3.069306	-0.203590
H	4.073412	-0.726733	0.029258
H	2.897310	3.215291	1.239636
H	1.400998	-3.659603	-2.585140

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	1.735670
O2	C6	1.403857
O2	H35	0.963282
N3	C12	1.449162
N3	N4	1.336906
N3	C17	1.335077
N4	C22	1.310382
N5	C22	1.346730
N5	C17	1.312973
C6	C7	1.556734
C6	C8	1.545039
C6	C12	1.532831
C7	C9	1.540246
C7	C11	1.532785
C7	H24	1.099536
C8	C10	1.526049
C8	C13	1.526034
C8	H25	1.099328
C9	C10	1.541189
C9	H27	1.093050
C9	H26	1.089664
C10	H28	1.093490
C10	H29	1.090649
C11	C15	1.528236
C11	C14	1.526420
C11	H30	1.096795
C12	H32	1.089857
C12	H31	1.088055
C13	C16	1.505424
C13	H33	1.095023
C13	H34	1.090652
C14	H37	1.093026
C14	H38	1.092183
C14	H36	1.088634
C15	H39	1.093172
C15	H40	1.091584
C15	H41	1.090448
C16	C19	1.394540
C16	C18	1.389333
C17	H42	1.077324
C18	C20	1.387486
C18	H43	1.081577
C19	C21	1.385864
C19	H44	1.083892
C20	C23	1.383845
C20	H45	1.081641
C21	C23	1.386435
C21	H46	1.081762
C22	H47	1.078828

Solvation input


CPCM Dielectric	-0.02484641Eh
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	-1400.16428746	Eh
Nuclear Repulsion	2179.94545685	Eh
Electronic Energy	-3580.10974431	Eh
One Electron Energy	-6244.06449971	Eh
Two Electron Energy	2663.95475540	Eh
Potential Energy	-2795.39905299	Eh
Kinetic Energy	1395.23476552	Eh
Virial Ratio	2.00353311
Dispersion correction	-0.028993269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.28508	43.72715	-2.55793
y	3.28350	-1.71115	1.57235
z	-2.14865	2.03239	-0.11626
μ [Debye]			7.63759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16428746	Eh
Final Single Point Energy	-1400.19328073
CPCM Dielectric	-0.02484641	Eh
Nuclear Repulsion	2179.94545685	Eh
Dispersion correction	-0.028993269	Eh

Report data

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