ipconazole_RRS_CONF36_water

Title:	ipconazole_RRS_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208300
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_RRS_CONF36_water
Cl	5.265603	3.647810	0.143618
O	-1.666830	-1.370926	1.670297
N	-1.221294	-2.692328	-0.838513
N	-0.333586	-2.809939	-1.830396
N	-0.220763	-4.590635	-0.472922
C	-1.779589	-0.615591	0.482666
C	-2.908220	0.435225	0.625791
C	-0.556790	0.303188	0.275473
C	-2.560854	1.490272	-0.439350
C	-1.048575	1.369824	-0.700782
C	-4.369300	-0.025166	0.562464
C	-2.097900	-1.547095	-0.706104
C	0.767404	-0.348184	-0.122681
C	-4.719054	-1.090151	1.597984
C	-5.298766	1.174836	0.737652
C	1.902781	0.635180	-0.059575
C	-1.144588	-3.762716	-0.045041
C	2.483170	0.978694	1.159283
C	2.385096	1.247336	-1.212626
C	3.514949	1.901887	1.232324
C	3.415546	2.175436	-1.161548
C	0.241686	-3.954615	-1.564270
C	3.972734	2.494636	0.065565
H	-2.753032	0.881487	1.617035
H	-0.406171	0.781534	1.251922
H	-2.836607	2.489653	-0.105033
H	-3.126426	1.304697	-1.356060
H	-0.854695	1.063803	-1.732262
H	-0.524481	2.314002	-0.555794
H	-4.564821	-0.435362	-0.435583
H	-2.068918	-1.012206	-1.653689
H	-3.108312	-1.938135	-0.598655
H	0.699273	-0.749368	-1.133168
H	0.996339	-1.193202	0.536046
H	-0.774125	-1.725656	1.741442
H	-5.777398	-1.348589	1.531320
H	-4.154861	-2.013402	1.470321
H	-4.533182	-0.728810	2.612054
H	-5.171240	1.918481	-0.049454
H	-5.125156	1.672642	1.695251
H	-6.343626	0.860342	0.716745
H	-1.788241	-3.916589	0.805779
H	2.132589	0.514817	2.073700
H	1.955315	0.997272	-2.175018
H	3.956903	2.151825	2.187341
H	3.777250	2.638379	-2.069784
H	1.024729	-4.351250	-2.191571

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	1.734189
O2	C6	1.411989
O2	H35	0.963233
N3	C12	1.448285
N3	N4	1.336297
N3	C17	1.334621
N4	C22	1.308451
N5	C22	1.345147
N5	C17	1.312244
C6	C7	1.548711
C6	C8	1.543477
C6	C12	1.543436
C7	C9	1.538932
C7	C11	1.533207
C7	H24	1.098088
C8	C13	1.528497
C8	C10	1.527298
C8	H25	1.097704
C9	C10	1.539429
C9	H27	1.093008
C9	H26	1.089298
C10	H28	1.093247
C10	H29	1.089572
C11	C15	1.527941
C11	C14	1.526048
C11	H30	1.096625
C12	H32	1.088756
C12	H31	1.088514
C13	C16	1.503352
C13	H34	1.095622
C13	H33	1.089346
C14	H38	1.092453
C14	H36	1.091479
C14	H37	1.089497
C15	H40	1.093136
C15	H41	1.091364
C15	H39	1.090324
C16	C18	1.393007
C16	C19	1.391722
C17	H42	1.077896
C18	C20	1.386430
C18	H43	1.083627
C19	C21	1.387734
C19	H44	1.083255
C20	C23	1.386451
C20	H45	1.081596
C21	C23	1.384974
C21	H46	1.081683
C22	H47	1.078880

Solvation input


CPCM Dielectric	-0.02937950Eh
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	-1400.15583899	Eh
Nuclear Repulsion	2103.39658278	Eh
Electronic Energy	-3503.55242177	Eh
One Electron Energy	-6090.39760959	Eh
Two Electron Energy	2586.84518782	Eh
Potential Energy	-2795.41084433	Eh
Kinetic Energy	1395.25500533	Eh
Virial Ratio	2.00351250
Dispersion correction	-0.026868215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.14932	42.57558	-1.57373
y	-4.84375	5.49824	0.65449
z	3.69076	-3.66748	0.02328
μ [Debye]			4.33266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15583899	Eh
Final Single Point Energy	-1400.18270721
CPCM Dielectric	-0.0293795	Eh
Nuclear Repulsion	2103.39658278	Eh
Dispersion correction	-0.026868215	Eh

Report data

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