ipconazole_RSR_CONF5_water

Title:	ipconazole_RSR_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208054
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_CONF5_water
Cl	5.098241	0.525754	1.134303
O	-1.248538	0.037671	1.060710
N	-0.217888	-2.029574	-0.636537
N	0.570496	-1.991488	-1.715059
N	1.740451	-2.654801	0.079820
C	-1.814869	-0.156755	-0.215159
C	-3.352622	0.105926	-0.133733
C	-1.268365	0.839447	-1.293240
C	-3.560575	1.427550	-0.873627
C	-2.531208	1.357474	-1.987493
C	-3.994288	0.041357	1.257785
C	-1.602773	-1.613209	-0.664528
C	-0.441510	2.005118	-0.729804
C	-5.463454	0.452811	1.178453
C	-3.901844	-1.344698	1.891236
C	0.938216	1.632850	-0.250188
C	0.495854	-2.420815	0.421422
C	1.338622	1.852872	1.066777
C	1.864492	1.072059	-1.129008
C	2.614012	1.518428	1.502008
C	3.141397	0.733038	-0.714688
C	1.727223	-2.368649	-1.233573
C	3.504247	0.955653	0.604259
H	-3.839043	-0.670544	-0.742018
H	-0.639831	0.309269	-2.012851
H	-3.364245	2.278635	-0.213128
H	-4.578146	1.540249	-1.248041
H	-2.864297	0.642732	-2.745586
H	-2.366214	2.307991	-2.497866
H	-3.486474	0.757395	1.911063
H	-1.969539	-1.755185	-1.680149
H	-2.162776	-2.291146	-0.020324
H	-0.981215	2.522900	0.065550
H	-0.327514	2.732556	-1.538299
H	-0.287350	0.045200	0.993886
H	-5.590694	1.484946	0.851294
H	-6.017198	-0.185723	0.485100
H	-5.941258	0.363908	2.155955
H	-4.386646	-2.095722	1.261862
H	-4.409168	-1.358871	2.857948
H	-2.875521	-1.664906	2.064565
H	0.068741	-2.552245	1.403189
H	0.647639	2.299735	1.771508
H	1.593020	0.898955	-2.162656
H	2.901771	1.696009	2.529352
H	3.842451	0.298167	-1.413965
H	2.598437	-2.451498	-1.863953

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	1.733948
O2	C6	1.409388
O2	H35	0.963537
N3	C12	1.446392
N3	N4	1.336492
N3	C17	1.334831
N4	C22	1.308471
N5	C22	1.344269
N5	C17	1.311664
C6	C8	1.566315
C6	C7	1.562151
C6	C12	1.538888
C7	C11	1.533697
C7	C9	1.528848
C7	H24	1.099783
C8	C13	1.536209
C8	C10	1.531376
C8	H25	1.092696
C9	C10	1.518290
C9	H26	1.095057
C9	H27	1.090109
C10	H28	1.093851
C10	H29	1.091415
C11	C14	1.527755
C11	C15	1.526746
C11	H30	1.094238
C12	H32	1.090046
C12	H31	1.089110
C13	C16	1.507401
C13	H34	1.093538
C13	H33	1.091773
C14	H37	1.093205
C14	H38	1.091655
C14	H36	1.090195
C15	H39	1.093244
C15	H40	1.091838
C15	H41	1.088997
C16	C19	1.394560
C16	C18	1.393963
C17	H42	1.078687
C18	C20	1.388488
C18	H43	1.083416
C19	C21	1.384588
C19	H44	1.082631
C20	C23	1.383903
C20	H45	1.081562
C21	C23	1.385943
C21	H46	1.081470
C22	H47	1.078544

Solvation input


CPCM Dielectric	-0.02636147Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15608014	Eh
Nuclear Repulsion	2206.36213732	Eh
Electronic Energy	-3606.51821746	Eh
One Electron Energy	-6297.07426743	Eh
Two Electron Energy	2690.55604996	Eh
Potential Energy	-2795.42566979	Eh
Kinetic Energy	1395.26958965	Eh
Virial Ratio	2.00350218
Dispersion correction	-0.029831224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.37737	46.15538	-2.22200
y	3.83323	-3.13712	0.69611
z	-1.95047	1.32839	-0.62209
μ [Debye]			6.12612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15608014	Eh
Final Single Point Energy	-1400.18591137
CPCM Dielectric	-0.02636147	Eh
Nuclear Repulsion	2206.36213732	Eh
Dispersion correction	-0.029831224	Eh

Report data

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