ipconazole_RSR_CONF315_octanol

Title:	ipconazole_RSR_CONF315_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208157
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_RSR_CONF315_octanol
Cl	4.962834	4.654579	-0.618927
O	-1.224674	-1.215723	1.550999
N	-1.251454	-3.461748	-0.268157
N	-2.036692	-3.829509	-1.284005
N	-2.461135	-5.084524	0.518558
C	-0.944039	-1.037268	0.180658
C	-2.252053	-0.622837	-0.566192
C	0.039839	0.136866	-0.062225
C	-2.009314	0.821792	-1.051801
C	-0.870331	1.351316	-0.193697
C	-3.567076	-0.812411	0.216778
C	-0.351130	-2.335869	-0.381654
C	1.152372	0.272147	0.979125
C	-3.848155	0.252354	1.275025
C	-4.737301	-0.875986	-0.762291
C	2.126148	1.356371	0.611837
C	-1.517303	-4.216468	0.799502
C	3.152191	1.115961	-0.298868
C	2.002769	2.639790	1.136237
C	4.028513	2.119937	-0.681912
C	2.867367	3.659028	0.764852
C	-2.742710	-4.803220	-0.767752
C	3.875385	3.388894	-0.145914
H	-2.339620	-1.267787	-1.443869
H	0.511416	-0.029895	-1.039681
H	-2.903992	1.444313	-1.005454
H	-1.696632	0.814088	-2.098982
H	-0.366791	2.211715	-0.636922
H	-1.233656	1.658936	0.791872
H	-3.522668	-1.781479	0.722744
H	0.576559	-2.591690	0.137404
H	-0.106669	-2.223983	-1.436603
H	1.694437	-0.674153	1.078536
H	0.720653	0.497516	1.957556
H	-0.408867	-1.429472	2.017488
H	-4.046445	1.228832	0.827200
H	-4.739825	-0.014148	1.847080
H	-3.031498	0.369427	1.983773
H	-5.681597	-1.032525	-0.236489
H	-4.620403	-1.694930	-1.475062
H	-4.837430	0.049344	-1.335635
H	-1.001717	-4.112858	1.740393
H	3.278599	0.125255	-0.719697
H	1.217941	2.856272	1.851001
H	4.820455	1.910917	-1.388559
H	2.752477	4.649428	1.184364
H	-3.484168	-5.334700	-1.344040

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	1.734429
O2	C6	1.410119
O2	H35	0.963764
N3	C12	1.446053
N3	N4	1.335588
N3	C17	1.334232
N4	C22	1.308851
N5	C22	1.346481
N5	C17	1.312734
C6	C7	1.562190
C6	C8	1.550999
C6	C12	1.534308
C7	C9	1.543273
C7	C11	1.542163
C7	H24	1.092678
C8	C13	1.529850
C8	C10	1.523346
C8	H25	1.098005
C9	C10	1.521190
C9	H27	1.092894
C9	H26	1.090930
C10	H29	1.094523
C10	H28	1.091003
C11	C14	1.527291
C11	C15	1.527103
C11	H30	1.094105
C12	H31	1.093377
C12	H32	1.088668
C13	C16	1.502891
C13	H33	1.095080
C13	H34	1.092932
C14	H36	1.092417
C14	H37	1.092404
C14	H38	1.087639
C15	H41	1.093154
C15	H39	1.092093
C15	H40	1.091960
C16	C18	1.392819
C16	C19	1.391899
C17	H42	1.077887
C18	C20	1.386590
C18	H43	1.083778
C19	C21	1.387192
C19	H44	1.083378
C20	C23	1.385999
C20	H45	1.081763
C21	C23	1.385124
C21	H46	1.081703
C22	H47	1.079045

Solvation input


CPCM Dielectric	-0.03002341Eh
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	-1400.16857724	Eh
Nuclear Repulsion	2088.26253255	Eh
Electronic Energy	-3488.43110978	Eh
One Electron Energy	-6060.31603923	Eh
Two Electron Energy	2571.88492945	Eh
Potential Energy	-2795.40973547	Eh
Kinetic Energy	1395.24115824	Eh
Virial Ratio	2.00353159
Dispersion correction	-0.026921767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.65361	34.80855	1.15494
y	-10.22942	10.61156	0.38214
z	2.51225	-2.14655	0.36570
μ [Debye]			3.22884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16857724	Eh
Final Single Point Energy	-1400.195499
CPCM Dielectric	-0.03002341	Eh
Nuclear Repulsion	2088.26253255	Eh
Dispersion correction	-0.026921767	Eh

Report data

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