ipconazole_RSR_CONF167_octanol

Title:	ipconazole_RSR_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208187
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_CONF167_octanol
Cl	4.980748	4.660019	-0.476905
O	-1.085789	-1.412473	1.490999
N	-1.254036	-3.388609	-0.495702
N	-2.151283	-3.663931	-1.445519
N	-2.298406	-5.151782	0.219109
C	-0.968819	-1.007188	0.144127
C	-2.311925	-0.518568	-0.497343
C	-0.007216	0.195138	-0.016310
C	-2.127222	0.996075	-0.743342
C	-0.927538	1.405028	0.102004
C	-3.595428	-0.899516	0.266974
C	-0.397114	-2.226987	-0.576427
C	1.196452	0.187925	0.927181
C	-3.938081	-0.005036	1.458115
C	-4.778170	-0.917062	-0.697983
C	2.160522	1.294326	0.602591
C	-1.355505	-4.280116	0.491439
C	2.126286	2.505271	1.288082
C	3.091703	1.148702	-0.423249
C	2.986576	3.544754	0.964702
C	3.961528	2.173919	-0.761568
C	-2.753162	-4.727072	-0.975342
C	3.898966	3.369128	-0.062421
H	-2.393575	-1.009850	-1.469962
H	0.367028	0.174322	-1.048455
H	-3.019908	1.582265	-0.521425
H	-1.898686	1.175440	-1.796414
H	-0.460484	2.329418	-0.240328
H	-1.218033	1.567006	1.147160
H	-3.471914	-1.919238	0.643435
H	0.572193	-2.496956	-0.153338
H	-0.244833	-2.006088	-1.631217
H	1.715013	-0.772598	0.861518
H	0.864201	0.291404	1.962341
H	-1.359643	-0.670802	2.038880
H	-4.203350	1.006870	1.147023
H	-4.801754	-0.407780	1.990507
H	-3.140699	0.087098	2.196114
H	-4.617991	-1.632249	-1.506983
H	-4.944863	0.063929	-1.150819
H	-5.701628	-1.199394	-0.187882
H	-0.727465	-4.262731	1.367640
H	1.417524	2.647187	2.095130
H	3.148665	0.215363	-0.971313
H	2.943163	4.477045	1.511728
H	4.679795	2.037892	-1.558981
H	-3.545116	-5.219186	-1.518670

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	1.734488
O2	C6	1.411383
O2	H35	0.961897
N3	C12	1.445752
N3	N4	1.335293
N3	C17	1.333990
N4	C22	1.309043
N5	C22	1.346809
N5	C17	1.312641
C6	C7	1.566578
C6	C8	1.547904
C6	C12	1.527728
C7	C9	1.545566
C7	C11	1.541649
C7	H24	1.092709
C8	C13	1.529393
C8	C10	1.524738
C8	H25	1.098096
C9	C10	1.523514
C9	H27	1.092411
C9	H26	1.090759
C10	H29	1.096802
C10	H28	1.090792
C11	C14	1.528503
C11	C15	1.526541
C11	H30	1.093989
C12	H31	1.091533
C12	H32	1.088379
C13	C16	1.502968
C13	H33	1.093536
C13	H34	1.092087
C14	H37	1.091593
C14	H36	1.091375
C14	H38	1.090389
C15	H40	1.093248
C15	H41	1.092103
C15	H39	1.091618
C16	C19	1.393073
C16	C18	1.391926
C17	H42	1.078177
C18	C20	1.387515
C18	H43	1.083425
C19	C21	1.386407
C19	H44	1.083854
C20	C23	1.385020
C20	H45	1.081799
C21	C23	1.386090
C21	H46	1.081794
C22	H47	1.079154

Solvation input


CPCM Dielectric	-0.02729682Eh
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	-1400.16824557	Eh
Nuclear Repulsion	2086.77580827	Eh
Electronic Energy	-3486.94405383	Eh
One Electron Energy	-6057.33968167	Eh
Two Electron Energy	2570.39562783	Eh
Potential Energy	-2795.40781684	Eh
Kinetic Energy	1395.23957128	Eh
Virial Ratio	2.00353249
Dispersion correction	-0.026999377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.18048	35.41324	0.23276
y	-9.69674	10.82093	1.12420
z	3.40817	-3.05386	0.35431
μ [Debye]			3.05390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16824557	Eh
Final Single Point Energy	-1400.19524494
CPCM Dielectric	-0.02729682	Eh
Nuclear Repulsion	2086.77580827	Eh
Dispersion correction	-0.026999377	Eh

Report data

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