ipconazole_RRR_CONF55_octanol

Title:	ipconazole_RRR_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208414
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_RRR_CONF55_octanol
Cl	6.729256	-0.392197	0.025034
O	-1.625979	0.216575	-1.666004
N	-3.436654	1.518421	0.288650
N	-4.063980	1.409475	-0.885723
N	-5.550627	1.652114	0.762468
C	-1.467660	0.118231	-0.275691
C	-2.099740	-1.116399	0.429425
C	0.026313	-0.053403	0.029763
C	-1.326159	-1.129758	1.766572
C	0.057167	-0.501785	1.491187
C	-2.009675	-2.476476	-0.299165
C	-1.994706	1.416883	0.373913
C	0.913923	1.149329	-0.292446
C	-2.723009	-3.546020	0.532499
C	-2.630364	-2.499539	-1.697549
C	2.372788	0.795930	-0.213786
C	-4.335081	1.659250	1.261925
C	3.140410	1.111970	0.902834
C	2.986515	0.103577	-1.256090
C	4.478136	0.750978	0.986781
C	4.320831	-0.265127	-1.193137
C	-5.329220	1.490985	-0.552982
C	5.057766	0.062474	-0.065410
H	-3.167630	-0.947070	0.611229
H	0.358041	-0.885648	-0.602873
H	-1.228465	-2.134952	2.172125
H	-1.862269	-0.558903	2.527240
H	0.234866	0.350175	2.152580
H	0.869423	-1.204386	1.677364
H	-0.955494	-2.767031	-0.385653
H	-1.561926	2.283192	-0.129230
H	-1.736003	1.489278	1.429359
H	0.705660	1.971317	0.397674
H	0.683900	1.511751	-1.297847
H	-2.544832	0.456802	-1.857167
H	-3.792591	-3.330303	0.603811
H	-2.620127	-4.527036	0.065277
H	-2.341339	-3.640188	1.548900
H	-3.623536	-2.042004	-1.698037
H	-2.755905	-3.531659	-2.032810
H	-2.026324	-1.990624	-2.442368
H	-4.063965	1.765187	2.300657
H	2.695684	1.656378	1.727150
H	2.416178	-0.152300	-2.141453
H	5.057133	1.009371	1.863255
H	4.777915	-0.798857	-2.015631
H	-6.116296	1.437171	-1.288787

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	1.734585
O2	C6	1.402750
O2	H35	0.968784
N3	C12	1.448031
N3	N4	1.335874
N3	C17	1.332017
N4	C22	1.310799
N5	C22	1.343649
N5	C17	1.314177
C6	C7	1.555964
C6	C12	1.544752
C6	C8	1.534508
C7	C11	1.545563
C7	C9	1.544852
C7	H24	1.096410
C8	C13	1.529129
C8	C10	1.528973
C8	H25	1.096770
C9	C10	1.543949
C9	H27	1.091744
C9	H26	1.088316
C10	H28	1.093094
C10	H29	1.089986
C11	C14	1.531155
C11	C15	1.530119
C11	H30	1.096905
C12	H31	1.091303
C12	H32	1.089098
C13	C16	1.503119
C13	H33	1.093299
C13	H34	1.093202
C14	H36	1.093446
C14	H37	1.091455
C14	H38	1.089775
C15	H39	1.093494
C15	H40	1.092443
C15	H41	1.085640
C16	C19	1.393704
C16	C18	1.391390
C17	H42	1.078745
C18	C20	1.388119
C18	H43	1.083355
C19	C21	1.385751
C19	H44	1.083801
C20	C23	1.384599
C20	H45	1.081763
C21	C23	1.386421
C21	H46	1.081799
C22	H47	1.078793

Solvation input


CPCM Dielectric	-0.02489637Eh
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	-1400.16739269	Eh
Nuclear Repulsion	2091.06132388	Eh
Electronic Energy	-3491.22871657	Eh
One Electron Energy	-6066.03058719	Eh
Two Electron Energy	2574.80187062	Eh
Potential Energy	-2795.39907513	Eh
Kinetic Energy	1395.23168244	Eh
Virial Ratio	2.00353756
Dispersion correction	-0.026290489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.34297	30.15948	-0.18349
y	-13.36778	13.65438	0.28660
z	2.74477	-1.57286	1.17191
μ [Debye]			3.10180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16739269	Eh
Final Single Point Energy	-1400.19368318
CPCM Dielectric	-0.02489637	Eh
Nuclear Repulsion	2091.06132388	Eh
Dispersion correction	-0.026290489	Eh

Report data

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