ipconazole_RSR_CONF16_water

Title:	ipconazole_RSR_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208096
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_CONF16_water
Cl	5.124128	0.402717	0.937413
O	-1.394336	-0.405448	1.296948
N	0.037160	-1.893363	-0.812140
N	0.823838	-1.906593	0.270549
N	2.052107	-2.165292	-1.582674
C	-1.859942	-0.450951	-0.031171
C	-3.417105	-0.502830	-0.054196
C	-1.440891	0.781891	-0.904149
C	-3.785301	0.263271	-1.328840
C	-2.748682	1.372045	-1.450047
C	-4.134852	-0.033744	1.224100
C	-1.397682	-1.761816	-0.694518
C	-0.609193	1.857621	-0.199665
C	-4.028352	1.452564	1.543859
C	-5.606018	-0.440190	1.167355
C	0.817419	1.490601	0.098516
C	0.785015	-2.038125	-1.903987
C	1.717080	1.265246	-0.941023
C	1.288989	1.391958	1.404553
C	3.041132	0.943172	-0.693957
C	2.611409	1.069471	1.674205
C	2.018395	-2.063042	-0.243057
C	3.476062	0.843801	0.617580
H	-3.716829	-1.550933	-0.168621
H	-0.853576	0.421127	-1.755590
H	-4.808269	0.644148	-1.317475
H	-3.718294	-0.404939	-2.191508
H	-2.633159	1.728270	-2.474895
H	-3.045666	2.236528	-0.852376
H	-3.688491	-0.583187	2.057022
H	-1.807644	-1.844714	-1.700660
H	-1.769096	-2.612261	-0.120256
H	-1.107147	2.175781	0.717191
H	-0.604516	2.733285	-0.856118
H	-0.461074	-0.663843	1.307847
H	-2.996557	1.793413	1.617010
H	-4.534927	2.068964	0.798359
H	-4.503496	1.663396	2.504141
H	-6.143909	0.079309	0.371287
H	-6.111434	-0.201836	2.105092
H	-5.721357	-1.512438	0.997254
H	0.369011	-2.062611	-2.898888
H	1.384662	1.342142	-1.969489
H	0.616934	1.572988	2.234466
H	3.720885	0.764861	-1.515723
H	2.955864	0.993864	2.696762
H	2.897031	-2.120755	0.379231

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	1.735791
O2	C6	1.408105
O2	H35	0.968434
N3	C12	1.445652
N3	N4	1.338377
N3	C17	1.331305
N4	C22	1.309669
N5	C22	1.343936
N5	C17	1.313368
C6	C8	1.567671
C6	C7	1.558197
C6	C12	1.540156
C7	C11	1.539235
C7	C9	1.532056
C7	H24	1.096106
C8	C10	1.535123
C8	C13	1.531409
C8	H25	1.095464
C9	C10	1.522711
C9	H27	1.093248
C9	H26	1.091632
C10	H29	1.092127
C10	H28	1.091126
C11	C15	1.527334
C11	C14	1.524041
C11	H30	1.093108
C12	H32	1.091321
C12	H31	1.089616
C13	C16	1.502943
C13	H34	1.094413
C13	H33	1.090784
C14	H38	1.091949
C14	H37	1.091942
C14	H36	1.089096
C15	H39	1.092213
C15	H41	1.091766
C15	H40	1.091608
C16	C18	1.393132
C16	C19	1.392064
C17	H42	1.078650
C18	C20	1.384878
C18	H43	1.083585
C19	C21	1.387626
C19	H44	1.083137
C20	C23	1.385340
C20	H45	1.081276
C21	C23	1.383838
C21	H46	1.081660
C22	H47	1.078227

Solvation input


CPCM Dielectric	-0.02835061Eh
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	-1400.15570537	Eh
Nuclear Repulsion	2224.71232847	Eh
Electronic Energy	-3624.86803384	Eh
One Electron Energy	-6334.01312117	Eh
Two Electron Energy	2709.14508733	Eh
Potential Energy	-2795.42681387	Eh
Kinetic Energy	1395.27110850	Eh
Virial Ratio	2.00350082
Dispersion correction	-0.031181364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.92690	47.64783	-2.27907
y	5.90438	-5.76312	0.14126
z	-2.27603	0.84312	-1.43292
μ [Debye]			6.85218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15570537	Eh
Final Single Point Energy	-1400.18688673
CPCM Dielectric	-0.02835061	Eh
Nuclear Repulsion	2224.71232847	Eh
Dispersion correction	-0.031181364	Eh

Report data

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