ipconazole_RSR_CONF36_octanol

Title:	ipconazole_RSR_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208152
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_CONF36_octanol
Cl	5.043713	3.253925	-0.809684
O	-2.144886	-1.306303	1.462847
N	-0.581970	-2.915860	-0.474794
N	-0.315843	-3.404158	0.741087
N	1.437495	-3.701558	-0.610611
C	-1.995007	-0.956735	0.108110
C	-3.278621	-0.225429	-0.402813
C	-0.805289	0.025370	-0.148259
C	-2.749478	1.007467	-1.150085
C	-1.449995	1.376064	-0.448877
C	-4.347596	0.085524	0.662370
C	-1.827561	-2.228733	-0.740680
C	0.243408	0.075718	0.966356
C	-3.981665	1.181918	1.658292
C	-5.668044	0.436342	-0.021374
C	1.450138	0.870871	0.554521
C	0.474473	-3.093679	-1.267554
C	2.465491	0.276068	-0.191785
C	1.577414	2.220146	0.872162
C	3.570556	0.997187	-0.616230
C	2.675216	2.960609	0.457276
C	0.904863	-3.866890	0.612846
C	3.664417	2.340438	-0.287923
H	-3.779633	-0.887502	-1.118344
H	-0.298902	-0.297198	-1.066740
H	-3.467821	1.829117	-1.177142
H	-2.539704	0.750399	-2.192319
H	-0.809638	2.015150	-1.059008
H	-1.648542	1.918890	0.478974
H	-4.518561	-0.834554	1.227729
H	-1.835893	-1.981573	-1.801631
H	-2.651706	-2.919284	-0.551604
H	0.569289	-0.930967	1.239080
H	-0.199207	0.511649	1.864686
H	-1.499911	-1.993216	1.686207
H	-4.767425	1.281019	2.410665
H	-3.053540	0.977081	2.190122
H	-3.886567	2.157034	1.174665
H	-6.457773	0.595493	0.715744
H	-6.001773	-0.361034	-0.688841
H	-5.593421	1.351134	-0.613966
H	0.495211	-2.777388	-2.298755
H	2.405467	-0.777197	-0.442295
H	0.810605	2.710363	1.459743
H	4.348869	0.512793	-1.190435
H	2.755071	4.007515	0.717792
H	1.425011	-4.337337	1.432577

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	1.734690
O2	C6	1.407115
O2	H35	0.968366
N3	C12	1.447182
N3	N4	1.337021
N3	C17	1.332726
N4	C22	1.311751
N5	C22	1.344574
N5	C17	1.314725
C6	C8	1.563868
C6	C7	1.563175
C6	C12	1.538331
C7	C11	1.540784
C7	C9	1.535721
C7	H24	1.096056
C8	C13	1.531231
C8	C10	1.526562
C8	H25	1.097308
C9	C10	1.521911
C9	H27	1.093774
C9	H26	1.091722
C10	H29	1.093155
C10	H28	1.091214
C11	C15	1.527796
C11	C14	1.525728
C11	H30	1.093345
C12	H32	1.091708
C12	H31	1.089392
C13	C16	1.502689
C13	H33	1.092699
C13	H34	1.092218
C14	H38	1.092607
C14	H36	1.092385
C14	H37	1.089136
C15	H41	1.092510
C15	H40	1.092106
C15	H39	1.091945
C16	C18	1.393451
C16	C19	1.391991
C17	H42	1.078817
C18	C20	1.386122
C18	H43	1.084309
C19	C21	1.387655
C19	H44	1.083310
C20	C23	1.385972
C20	H45	1.081721
C21	C23	1.385082
C21	H46	1.081784
C22	H47	1.078811

Solvation input


CPCM Dielectric	-0.02401183Eh
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	-1400.16935592	Eh
Nuclear Repulsion	2131.80751444	Eh
Electronic Energy	-3531.97687036	Eh
One Electron Energy	-6147.69417293	Eh
Two Electron Energy	2615.71730257	Eh
Potential Energy	-2795.40015767	Eh
Kinetic Energy	1395.23080176	Eh
Virial Ratio	2.00353960
Dispersion correction	-0.027772603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.67295	43.10612	-1.56684
y	-1.97929	1.79875	-0.18054
z	3.37462	-4.40874	-1.03412
μ [Debye]			4.79382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16935592	Eh
Final Single Point Energy	-1400.19712852
CPCM Dielectric	-0.02401183	Eh
Nuclear Repulsion	2131.80751444	Eh
Dispersion correction	-0.027772603	Eh

Report data

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