ipconazole_RSR_CONF148_octanol

Title:	ipconazole_RSR_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208196
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_CONF148_octanol
Cl	5.363428	2.855073	-1.505038
O	-2.316252	0.435626	1.975412
N	-0.946872	-2.687199	0.728982
N	-1.544600	-3.301310	-0.293429
N	0.584608	-3.968283	-0.124914
C	-1.835781	-0.352980	0.902943
C	-2.769677	-0.342668	-0.322168
C	-0.559539	0.269901	0.304733
C	-2.544274	1.056121	-0.919469
C	-1.100687	1.443408	-0.528440
C	-4.225534	-0.799073	-0.159247
C	-1.632142	-1.724549	1.556487
C	0.512731	0.664998	1.317155
C	-5.094947	0.035951	0.778266
C	-4.887222	-0.881409	-1.534256
C	1.737129	1.215512	0.640934
C	0.320997	-3.097557	0.819222
C	2.621393	0.368819	-0.024364
C	2.004368	2.581238	0.627108
C	3.735857	0.860910	-0.684766
C	3.113737	3.095117	-0.029475
C	-0.590194	-4.055237	-0.777758
C	3.972398	2.226992	-0.682885
H	-2.323542	-1.054637	-1.023561
H	-0.125837	-0.461902	-0.386458
H	-3.261042	1.784885	-0.530946
H	-2.684812	1.047699	-2.000215
H	-0.475077	1.632208	-1.400266
H	-1.091138	2.366737	0.057389
H	-4.195359	-1.819493	0.239493
H	-2.591414	-2.149246	1.855140
H	-1.041105	-1.609679	2.466442
H	0.797946	-0.201849	1.921220
H	0.111436	1.404726	2.012713
H	-2.669957	1.264174	1.635842
H	-5.142758	1.083978	0.472828
H	-6.119674	-0.340597	0.767206
H	-4.753726	0.001763	1.810911
H	-4.297421	-1.479790	-2.232134
H	-5.020861	0.107625	-1.978662
H	-5.875890	-1.339534	-1.465471
H	0.999393	-2.750291	1.583474
H	2.445472	-0.700807	-0.030295
H	1.338149	3.265144	1.138859
H	4.411064	0.184966	-1.192166
H	3.302343	4.160336	-0.026664
H	-0.748514	-4.696750	-1.630879

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	1.733605
O2	C6	1.415253
O2	H35	0.962760
N3	C12	1.442586
N3	C17	1.335675
N3	N4	1.334067
N4	C22	1.309149
N5	C22	1.346821
N5	C17	1.311124
C6	C8	1.540983
C6	C7	1.540508
C6	C12	1.532903
C7	C9	1.537591
C7	C11	1.534395
C7	H24	1.094481
C8	C10	1.537575
C8	C13	1.526716
C8	H25	1.096074
C9	C10	1.544940
C9	H26	1.093528
C9	H27	1.089878
C10	H29	1.093537
C10	H28	1.089548
C11	C15	1.528156
C11	C14	1.527113
C11	H30	1.095975
C12	H32	1.091118
C12	H31	1.090763
C13	C16	1.503160
C13	H33	1.094379
C13	H34	1.091804
C14	H36	1.092675
C14	H37	1.091777
C14	H38	1.088098
C15	H40	1.092495
C15	H39	1.092227
C15	H41	1.091822
C16	C18	1.393353
C16	C19	1.391695
C17	H42	1.079303
C18	C20	1.385754
C18	H43	1.084013
C19	C21	1.387758
C19	H44	1.083266
C20	C23	1.386411
C20	H45	1.081785
C21	C23	1.384877
C21	H46	1.081791
C22	H47	1.079083

Solvation input


CPCM Dielectric	-0.02537644Eh
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	-1400.16810457	Eh
Nuclear Repulsion	2116.76238136	Eh
Electronic Energy	-3516.93048593	Eh
One Electron Energy	-6117.37047432	Eh
Two Electron Energy	2600.43998839	Eh
Potential Energy	-2795.41013255	Eh
Kinetic Energy	1395.24202797	Eh
Virial Ratio	2.00353063
Dispersion correction	-0.027443473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.86448	42.57709	-1.28740
y	-4.11380	4.99271	0.87891
z	3.98084	-3.21329	0.76755
μ [Debye]			4.41645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16810457	Eh
Final Single Point Energy	-1400.19554805
CPCM Dielectric	-0.02537644	Eh
Nuclear Repulsion	2116.76238136	Eh
Dispersion correction	-0.027443473	Eh

Report data

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