ipconazole_RSR_CONF214_octanol

Title:	ipconazole_RSR_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208178
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_CONF214_octanol
Cl	5.554593	2.544409	-1.407286
O	-2.508463	0.651592	1.754457
N	-0.947143	-2.568891	0.846004
N	0.379815	-2.607204	0.700955
N	-0.572420	-4.300357	-0.410096
C	-1.868412	-0.225093	0.850434
C	-2.761605	-0.382112	-0.388817
C	-0.614159	0.426219	0.239795
C	-2.597642	0.961362	-1.113308
C	-1.181938	1.455011	-0.750884
C	-4.199450	-0.895794	-0.203778
C	-1.602112	-1.533650	1.611458
C	0.374616	1.004590	1.252198
C	-5.203663	0.124047	0.326346
C	-4.710628	-1.474862	-1.522342
C	1.669083	1.406396	0.602923
C	-1.500319	-3.582446	0.176859
C	2.619767	0.438950	0.281463
C	1.945130	2.731280	0.281652
C	3.813527	0.777612	-0.335207
C	3.133915	3.090862	-0.339093
C	0.557573	-3.656874	-0.061227
C	4.060603	2.107423	-0.641236
H	-2.249475	-1.131146	-1.006042
H	-0.091066	-0.347535	-0.329841
H	-3.345172	1.680510	-0.775169
H	-2.734581	0.851951	-2.190075
H	-0.540332	1.548435	-1.628384
H	-1.226367	2.446495	-0.292798
H	-4.168882	-1.722862	0.516669
H	-2.545757	-1.940937	1.976465
H	-0.984396	-1.341267	2.490685
H	0.591624	0.265021	2.028860
H	-0.061675	1.874180	1.751965
H	-1.917650	0.832889	2.494260
H	-5.369838	0.936647	-0.384016
H	-6.171072	-0.356864	0.487243
H	-4.896058	0.565025	1.271785
H	-5.712725	-1.892705	-1.407178
H	-4.065050	-2.273688	-1.894145
H	-4.765825	-0.709753	-2.300500
H	-2.564297	-3.763225	0.158704
H	2.424678	-0.600525	0.519950
H	1.227016	3.506322	0.521736
H	4.541810	0.012504	-0.569082
H	3.330738	4.127502	-0.577672
H	1.541685	-3.973599	-0.370851

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	1.734876
O2	C6	1.412621
O2	H35	0.963969
N3	C12	1.444517
N3	N4	1.335412
N3	C17	1.334561
N4	C22	1.309323
N5	C22	1.346352
N5	C17	1.311834
C6	C8	1.539558
C6	C12	1.537008
C6	C7	1.535640
C7	C11	1.538020
C7	C9	1.535153
C7	H24	1.097404
C8	C10	1.536955
C8	C13	1.528774
C8	H25	1.093987
C9	C10	1.542484
C9	H26	1.091015
C9	H27	1.090940
C10	H29	1.093095
C10	H28	1.091051
C11	C15	1.528147
C11	C14	1.526287
C11	H30	1.097278
C12	H32	1.091615
C12	H31	1.090678
C13	C16	1.502881
C13	H33	1.094193
C13	H34	1.093757
C14	H37	1.092265
C14	H36	1.092038
C14	H38	1.087629
C15	H41	1.092689
C15	H40	1.092306
C15	H39	1.091812
C16	C18	1.393947
C16	C19	1.390947
C17	H42	1.079379
C18	C20	1.385654
C18	H43	1.084179
C19	C21	1.388464
C19	H44	1.083521
C20	C23	1.386758
C20	H45	1.081889
C21	C23	1.384627
C21	H46	1.081796
C22	H47	1.079193

Solvation input


CPCM Dielectric	-0.02606066Eh
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	-1400.16946639	Eh
Nuclear Repulsion	2116.62310046	Eh
Electronic Energy	-3516.79256686	Eh
One Electron Energy	-6117.28560849	Eh
Two Electron Energy	2600.49304164	Eh
Potential Energy	-2795.40408639	Eh
Kinetic Energy	1395.23461999	Eh
Virial Ratio	2.00353693
Dispersion correction	-0.027374008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.04035	43.57963	-1.46072
y	-4.76353	5.07776	0.31423
z	2.52246	-1.31085	1.21161
μ [Debye]			4.88953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16946639	Eh
Final Single Point Energy	-1400.1968404
CPCM Dielectric	-0.02606066	Eh
Nuclear Repulsion	2116.62310046	Eh
Dispersion correction	-0.027374008	Eh

Report data

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