ipconazole_RSR_CONF107_octanol

Title:	ipconazole_RSR_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208210
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_CONF107_octanol
Cl	5.309075	3.397758	-0.428005
O	-1.868746	-1.302402	1.364258
N	-0.876012	-2.884715	-0.814107
N	0.319628	-2.743649	-1.393850
N	0.278698	-4.597159	-0.141903
C	-1.852696	-0.767233	0.062015
C	-3.094450	0.162503	-0.098124
C	-0.601631	0.139956	-0.227441
C	-2.520754	1.575589	0.005205
C	-1.192733	1.463817	-0.720383
C	-4.289053	-0.102481	0.829019
C	-1.930808	-1.907110	-0.970244
C	0.317295	0.333716	0.988249
C	-5.358948	0.970250	0.626963
C	-4.921173	-1.476982	0.624140
C	1.558801	1.107860	0.639849
C	-0.884018	-3.994003	-0.069000
C	1.762515	2.403481	1.103370
C	2.543047	0.537815	-0.166471
C	2.909744	3.116134	0.780999
C	3.694671	1.231769	-0.500325
C	0.977292	-3.790262	-0.962391
C	3.868678	2.521420	-0.020680
H	-3.453812	0.040959	-1.130210
H	0.004741	-0.312525	-1.014584
H	-2.370292	1.851738	1.054638
H	-3.173058	2.329746	-0.435671
H	-1.370795	1.415469	-1.798111
H	-0.529737	2.314021	-0.552007
H	-3.944620	-0.034405	1.865276
H	-1.872823	-1.509553	-1.982926
H	-2.878250	-2.437199	-0.881323
H	0.639754	-0.635796	1.380090
H	-0.213246	0.835937	1.800422
H	-1.036211	-1.745144	1.553798
H	-6.231753	0.766637	1.250662
H	-5.005911	1.967939	0.889213
H	-5.700250	1.001171	-0.411386
H	-5.274886	-1.601787	-0.402642
H	-5.786609	-1.600747	1.278708
H	-4.237811	-2.295010	0.847758
H	-1.748196	-4.324060	0.486485
H	1.018146	2.873475	1.734700
H	2.415844	-0.471421	-0.541752
H	3.049090	4.121401	1.155513
H	4.448404	0.768720	-1.122948
H	1.996640	-3.982217	-1.259114

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	1.734539
O2	C6	1.408013
O2	H35	0.961801
N3	C12	1.446612
N3	C17	1.336326
N3	N4	1.336247
N4	C22	1.309228
N5	C22	1.346223
N5	C17	1.311877
C6	C8	1.572241
C6	C7	1.559489
C6	C12	1.539799
C7	C11	1.535216
C7	C9	1.528599
C7	H24	1.099598
C8	C13	1.536187
C8	C10	1.531340
C8	H25	1.091797
C9	C10	1.517436
C9	H26	1.095539
C9	H27	1.090241
C10	H28	1.093408
C10	H29	1.091220
C11	C14	1.528481
C11	C15	1.526697
C11	H30	1.094119
C12	H31	1.089467
C12	H32	1.089288
C13	C16	1.504001
C13	H33	1.094291
C13	H34	1.092394
C14	H38	1.093440
C14	H36	1.091901
C14	H37	1.090318
C15	H39	1.093147
C15	H40	1.092134
C15	H41	1.089109
C16	C19	1.394218
C16	C18	1.391037
C17	H42	1.079030
C18	C20	1.388500
C18	H43	1.083308
C19	C21	1.385377
C19	H44	1.084239
C20	C23	1.384171
C20	H45	1.081776
C21	C23	1.386917
C21	H46	1.081752
C22	H47	1.078871

Solvation input


CPCM Dielectric	-0.02446552Eh
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	-1400.16840012	Eh
Nuclear Repulsion	2104.69499524	Eh
Electronic Energy	-3504.86339536	Eh
One Electron Energy	-6093.28701568	Eh
Two Electron Energy	2588.42362032	Eh
Potential Energy	-2795.40203802	Eh
Kinetic Energy	1395.23363790	Eh
Virial Ratio	2.00353687
Dispersion correction	-0.026683433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.15098	44.32246	-1.82852
y	-5.13583	5.41758	0.28175
z	4.07221	-4.11726	-0.04506
μ [Debye]			4.70398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16840012	Eh
Final Single Point Energy	-1400.19508355
CPCM Dielectric	-0.02446552	Eh
Nuclear Repulsion	2104.69499524	Eh
Dispersion correction	-0.026683433	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License