ipconazole_RSR_CONF288_octanol

Title:	ipconazole_RSR_CONF288_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208165
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_CONF288_octanol
Cl	5.409174	2.790699	-1.473953
O	-2.386584	0.510255	1.952107
N	-0.963071	-2.633710	0.615993
N	-1.613590	-3.234244	-0.382368
N	0.531673	-3.871202	-0.360802
C	-1.857303	-0.291867	0.917180
C	-2.845913	-0.216958	-0.266452
C	-0.575006	0.330143	0.325145
C	-2.432289	1.061179	-1.039173
C	-1.098138	1.533011	-0.450493
C	-4.350668	-0.228568	0.046157
C	-1.610963	-1.696631	1.505982
C	0.525300	0.659826	1.334866
C	-5.134785	-0.261765	-1.266001
C	-4.816320	-1.383491	0.927341
C	1.758911	1.194250	0.662850
C	0.312942	-3.026800	0.618524
C	2.654005	0.333474	0.031796
C	2.021804	2.559954	0.618398
C	3.776450	0.812096	-0.625624
C	3.138500	3.060289	-0.035748
C	-0.679506	-3.961500	-0.941675
C	4.008422	2.178393	-0.654839
H	-2.641111	-1.084475	-0.900103
H	-0.171252	-0.383950	-0.403349
H	-3.192212	1.839887	-0.949483
H	-2.335345	0.847608	-2.104186
H	-0.396323	1.867594	-1.214904
H	-1.250849	2.376709	0.227356
H	-4.599494	0.707234	0.558369
H	-2.539320	-2.145006	1.849709
H	-0.964990	-1.608785	2.382610
H	0.793191	-0.228332	1.915174
H	0.165202	1.401847	2.052939
H	-1.754271	0.565989	2.677034
H	-4.880321	0.564948	-1.930856
H	-4.947252	-1.190892	-1.811112
H	-6.209094	-0.204321	-1.079529
H	-4.503997	-2.350430	0.524874
H	-5.906899	-1.396607	0.987509
H	-4.449423	-1.303237	1.950079
H	1.031009	-2.687554	1.349364
H	2.481872	-0.736453	0.051328
H	1.346709	3.255009	1.102697
H	4.460259	0.124694	-1.105078
H	3.323609	4.125809	-0.057348
H	-0.882450	-4.586504	-1.797624

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	1.734351
O2	C6	1.412307
O2	H35	0.963559
N3	C12	1.445670
N3	C17	1.335191
N3	N4	1.334369
N4	C22	1.309289
N5	C22	1.346299
N5	C17	1.311464
C6	C7	1.544003
C6	C8	1.543272
C6	C12	1.542962
C7	C9	1.549780
C7	C11	1.536928
C7	H24	1.093638
C8	C13	1.529346
C8	C10	1.523868
C8	H25	1.097110
C9	C10	1.532687
C9	H26	1.091748
C9	H27	1.090534
C10	H29	1.092990
C10	H28	1.090328
C11	C14	1.528954
C11	C15	1.525505
C11	H30	1.095446
C12	H32	1.092463
C12	H31	1.086754
C13	C16	1.503001
C13	H33	1.094234
C13	H34	1.093570
C14	H37	1.093431
C14	H38	1.091884
C14	H36	1.090981
C15	H39	1.092930
C15	H40	1.092316
C15	H41	1.089517
C16	C18	1.392967
C16	C19	1.391487
C17	H42	1.079275
C18	C20	1.386060
C18	H43	1.083861
C19	C21	1.387535
C19	H44	1.083236
C20	C23	1.386157
C20	H45	1.081662
C21	C23	1.384839
C21	H46	1.081695
C22	H47	1.079104

Solvation input


CPCM Dielectric	-0.02806218Eh
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	-1400.16848509	Eh
Nuclear Repulsion	2118.62972677	Eh
Electronic Energy	-3518.79821186	Eh
One Electron Energy	-6121.16004439	Eh
Two Electron Energy	2602.36183252	Eh
Potential Energy	-2795.40993211	Eh
Kinetic Energy	1395.24144701	Eh
Virial Ratio	2.00353132
Dispersion correction	-0.027377410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.98414	42.49107	-0.49308
y	-5.90404	6.36906	0.46502
z	5.88926	-4.25299	1.63627
μ [Debye]			4.50175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16848509	Eh
Final Single Point Energy	-1400.1958625
CPCM Dielectric	-0.02806218	Eh
Nuclear Repulsion	2118.62972677	Eh
Dispersion correction	-0.027377410	Eh

Report data

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