ipconazole_RSR_CONF33_octanol

Title:	ipconazole_RSR_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208155
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_CONF33_octanol
Cl	5.325201	3.096937	-0.732849
O	-2.019791	-1.133528	1.482882
N	-0.721671	-2.790138	-0.596245
N	-0.376725	-3.284654	0.596777
N	1.212989	-3.723859	-0.908982
C	-1.952453	-0.763355	0.125846
C	-3.196538	0.092174	-0.204363
C	-0.734471	0.176063	-0.192953
C	-2.739286	1.516539	0.095267
C	-1.350782	1.549179	-0.525875
C	-4.536589	-0.355355	0.405290
C	-1.934408	-2.014723	-0.761517
C	0.285950	0.253868	0.951666
C	-4.797767	0.172719	1.813543
C	-5.686033	0.060820	-0.510926
C	1.543456	0.969067	0.544715
C	0.236522	-3.056329	-1.482709
C	1.799021	2.278033	0.941990
C	2.491235	0.333331	-0.256289
C	2.955141	2.941493	0.553951
C	3.652388	0.976065	-0.654127
C	0.790089	-3.835551	0.361933
C	3.873671	2.282379	-0.244731
H	-3.309108	0.036176	-1.295890
H	-0.206312	-0.201899	-1.073845
H	-2.680200	1.691488	1.173046
H	-3.406846	2.274513	-0.319084
H	-1.436882	1.670355	-1.608600
H	-0.742510	2.382272	-0.169242
H	-4.541968	-1.450353	0.454112
H	-1.989141	-1.734744	-1.812517
H	-2.790050	-2.656932	-0.542161
H	0.559047	-0.750520	1.285394
H	-0.157566	0.755565	1.814695
H	-1.398291	-1.858155	1.646427
H	-3.997582	-0.069627	2.510062
H	-4.926865	1.257702	1.816806
H	-5.719979	-0.256674	2.211573
H	-5.597984	-0.389240	-1.501997
H	-5.718556	1.145314	-0.643808
H	-6.650669	-0.243456	-0.099076
H	0.180131	-2.752891	-2.516523
H	1.089601	2.796191	1.576061
H	2.332328	-0.691686	-0.572468
H	3.133055	3.958192	0.877838
H	4.376297	0.460157	-1.270614
H	1.350578	-4.334463	1.137128

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	1.734561
O2	C6	1.408229
O2	H35	0.968552
N3	C12	1.448901
N3	N4	1.336726
N3	C17	1.332220
N4	C22	1.311524
N5	C22	1.344078
N5	C17	1.314628
C6	C8	1.570866
C6	C7	1.545547
C6	C12	1.534164
C7	C11	1.538732
C7	C9	1.525671
C7	H24	1.098744
C8	C10	1.541468
C8	C13	1.535404
C8	H25	1.094430
C9	C10	1.521455
C9	H26	1.093483
C9	H27	1.091718
C10	H28	1.092882
C10	H29	1.091433
C11	C15	1.527702
C11	C14	1.526516
C11	H30	1.096099
C12	H32	1.092096
C12	H31	1.089029
C13	C16	1.502811
C13	H33	1.093047
C13	H34	1.092349
C14	H37	1.092641
C14	H38	1.092374
C14	H36	1.088194
C15	H40	1.093089
C15	H41	1.092120
C15	H39	1.092029
C16	C19	1.394293
C16	C18	1.391594
C17	H42	1.078900
C18	C20	1.388296
C18	H43	1.083425
C19	C21	1.385517
C19	H44	1.084380
C20	C23	1.384204
C20	H45	1.081773
C21	C23	1.386733
C21	H46	1.081786
C22	H47	1.078883

Solvation input


CPCM Dielectric	-0.02440585Eh
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	-1400.17027760	Eh
Nuclear Repulsion	2116.78080985	Eh
Electronic Energy	-3516.95108745	Eh
One Electron Energy	-6117.68100610	Eh
Two Electron Energy	2600.72991865	Eh
Potential Energy	-2795.40001678	Eh
Kinetic Energy	1395.22973919	Eh
Virial Ratio	2.00354102
Dispersion correction	-0.027006981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.05462	45.41771	-1.63691
y	-3.15347	3.10739	-0.04608
z	3.90927	-4.91987	-1.01060
μ [Debye]			4.89116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1702776	Eh
Final Single Point Energy	-1400.19728458
CPCM Dielectric	-0.02440585	Eh
Nuclear Repulsion	2116.78080985	Eh
Dispersion correction	-0.027006981	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License