ipconazole_RSS_CONF85_octanol

Title:	ipconazole_RSS_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436445
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF85_octanol
Cl	4.489280	-4.955440	-0.137647
O	-0.539401	1.924159	-1.482424
N	-1.619700	3.315297	0.906756
N	-1.852580	4.019202	-0.203808
N	-2.974153	4.900272	1.512466
C	-0.924588	1.253014	-0.297593
C	-2.354899	0.687119	-0.486899
C	-0.038734	0.000520	-0.223037
C	-2.122630	-0.551020	-1.385737
C	-0.622320	-0.890987	-1.322110
C	-3.190348	0.382005	0.774443
C	-0.724322	2.172430	0.909644
C	1.465341	0.250614	-0.351140
C	-2.651069	-0.711213	1.693639
C	-4.625154	0.051859	0.365704
C	2.245326	-1.032995	-0.297492
C	-2.293299	3.854606	1.922511
C	2.787562	-1.595108	-1.449095
C	2.416658	-1.713079	0.906717
C	3.478048	-2.798372	-1.411628
C	3.102441	-2.915930	0.966515
C	-2.672023	4.956543	0.204110
C	3.628096	-3.451052	-0.199685
H	-2.930773	1.439628	-1.035818
H	-0.216012	-0.477577	0.744546
H	-2.431257	-0.351603	-2.412046
H	-2.727505	-1.395722	-1.053116
H	-0.446912	-1.947837	-1.118163
H	-0.136283	-0.673414	-2.275949
H	-3.251042	1.300307	1.366609
H	0.303064	2.542963	0.923596
H	-0.887244	1.641261	1.846277
H	1.805339	0.906971	0.455216
H	1.677550	0.766619	-1.288418
H	-1.042139	2.751258	-1.530737
H	-2.484620	-1.654260	1.168672
H	-3.368289	-0.913169	2.491625
H	-1.716678	-0.434663	2.183007
H	-5.262033	-0.063700	1.244771
H	-4.688218	-0.879255	-0.201931
H	-5.058376	0.842826	-0.250000
H	-2.260088	3.459116	2.925763
H	2.674864	-1.086716	-2.399109
H	2.012537	-1.297544	1.822642
H	3.892914	-3.216849	-2.318865
H	3.226410	-3.426640	1.912073
H	-3.064371	5.703346	-0.468291

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	1.734552
O2	C6	1.415143
O2	H35	0.969109
N3	C17	1.332797
N3	N4	1.335316
N3	C12	1.451845
N4	C22	1.310150
N5	C22	1.343966
N5	C17	1.313437
C6	C8	1.535916
C6	C12	1.530638
C6	C7	1.549795
C7	H24	1.095086
C7	C11	1.543390
C7	C9	1.547529
C8	H25	1.093719
C8	C13	1.530098
C8	C10	1.530790
C9	H27	1.090886
C9	H26	1.090105
C9	C10	1.539661
C10	H29	1.092419
C10	H28	1.090548
C11	C14	1.526718
C11	C15	1.527983
C11	H30	1.094360
C12	H32	1.089020
C12	H31	1.092251
C13	C16	1.502966
C13	H34	1.090772
C13	H33	1.093898
C14	H38	1.090435
C14	H36	1.092077
C14	H37	1.091775
C15	H40	1.092319
C15	H39	1.091663
C15	H41	1.091971
C16	C18	1.391467
C16	C19	1.393552
C17	H42	1.078902
C18	C20	1.387811
C18	H43	1.083370
C19	C21	1.385902
C19	H44	1.083929
C20	C23	1.384670
C20	H45	1.081811
C21	C23	1.386611
C21	H46	1.081792
C22	H47	1.078784

Solvation input


CPCM Dielectric	-0.02564166Eh
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	-1400.16990967	Eh
Nuclear Repulsion	2097.15200633	Eh
Electronic Energy	-3497.32191600	Eh
One Electron Energy	-6078.32767905	Eh
Two Electron Energy	2581.00576305	Eh
Potential Energy	-2795.41751309	Eh
Kinetic Energy	1395.24760341	Eh
Virial Ratio	2.00352791
Dispersion correction	-0.026801063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.59237	30.11099	-0.48137
y	9.72083	-9.74086	-0.02003
z	2.16567	-1.08715	1.07852
μ [Debye]			3.00248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16990967	Eh
Final Single Point Energy	-1400.19671073
CPCM Dielectric	-0.02564166	Eh
Nuclear Repulsion	2097.15200633	Eh
Dispersion correction	-0.026801063	Eh

Report data

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