ipconazole_RSR_CONF295_octanol

Title:	ipconazole_RSR_CONF295_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208162
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_CONF295_octanol
Cl	5.379680	0.861255	0.981045
O	-1.741354	1.376123	1.099246
N	-0.201146	-1.831559	0.081506
N	-0.974011	-2.918939	0.033352
N	0.867469	-3.222259	-1.200301
C	-1.561466	0.298271	0.203866
C	-2.894202	-0.369047	-0.197910
C	-1.104385	0.924507	-1.130793
C	-3.569648	0.719147	-1.028488
C	-2.420361	1.328598	-1.840692
C	-3.751111	-1.062548	0.873403
C	-0.559747	-0.669542	0.862551
C	-0.148730	2.121705	-1.054639
C	-4.301354	-0.173762	1.989195
C	-4.909034	-1.793052	0.194178
C	1.231770	1.829524	-0.539915
C	0.894910	-2.030137	-0.655095
C	1.596581	2.108863	0.774917
C	2.189073	1.259121	-1.376715
C	2.866734	1.816169	1.250265
C	3.464117	0.957752	-0.921369
C	-0.297510	-3.723046	-0.746479
C	3.790934	1.236079	0.396501
H	-2.617195	-1.166580	-0.897984
H	-0.620485	0.138972	-1.720344
H	-4.027051	1.474077	-0.385644
H	-4.361037	0.324245	-1.666042
H	-2.420942	0.955004	-2.865722
H	-2.512769	2.414382	-1.907770
H	-3.126177	-1.832458	1.336545
H	-0.967233	-1.031611	1.808876
H	0.362062	-0.142561	1.101707
H	-0.606470	2.917382	-0.464860
H	-0.059588	2.514671	-2.071561
H	-2.179786	1.067806	1.897891
H	-4.789606	0.725198	1.609773
H	-5.049440	-0.721711	2.565705
H	-3.549454	0.130750	2.721020
H	-5.435290	-2.432651	0.905279
H	-4.559748	-2.429877	-0.621288
H	-5.643316	-1.098354	-0.219464
H	1.675940	-1.292283	-0.757492
H	0.875321	2.554158	1.448783
H	1.941074	1.044702	-2.410004
H	3.128228	2.039437	2.276045
H	4.190505	0.514268	-1.589250
H	-0.654357	-4.711087	-0.993436

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	1.733868
O2	C6	1.412738
O2	H35	0.961829
N3	C12	1.445306
N3	C17	1.335422
N3	N4	1.334929
N4	C22	1.308579
N5	C22	1.346818
N5	C17	1.311166
C6	C7	1.543672
C6	C8	1.543505
C6	C12	1.540769
C7	C11	1.537188
C7	C9	1.526517
C7	H24	1.096766
C8	C10	1.548883
C8	C13	1.533740
C8	H25	1.094895
C9	C10	1.533612
C9	H26	1.091964
C9	H27	1.090284
C10	H29	1.091772
C10	H28	1.090990
C11	C14	1.528954
C11	C15	1.528322
C11	H30	1.094443
C12	H31	1.092094
C12	H32	1.088410
C13	C16	1.502029
C13	H34	1.093846
C13	H33	1.091085
C14	H38	1.092542
C14	H37	1.091900
C14	H36	1.091091
C15	H41	1.092188
C15	H40	1.092031
C15	H39	1.091649
C16	C19	1.393565
C16	C18	1.392803
C17	H42	1.079315
C18	C20	1.387413
C18	H43	1.082866
C19	C21	1.387047
C19	H44	1.084050
C20	C23	1.385483
C20	H45	1.081874
C21	C23	1.386022
C21	H46	1.081842
C22	H47	1.079144

Solvation input


CPCM Dielectric	-0.02196243Eh
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	-1400.16502196	Eh
Nuclear Repulsion	2175.37929982	Eh
Electronic Energy	-3575.54432179	Eh
One Electron Energy	-6234.73022535	Eh
Two Electron Energy	2659.18590356	Eh
Potential Energy	-2795.40747712	Eh
Kinetic Energy	1395.24245515	Eh
Virial Ratio	2.00352811
Dispersion correction	-0.029066396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.93032	44.55260	-1.37772
y	0.63996	0.31913	0.95909
z	-2.20466	2.59230	0.38764
μ [Debye]			4.37914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16502196	Eh
Final Single Point Energy	-1400.19408836
CPCM Dielectric	-0.02196243	Eh
Nuclear Repulsion	2175.37929982	Eh
Dispersion correction	-0.029066396	Eh

Report data

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