ipconazole_RRR_CONF117_octanol

Title:	ipconazole_RRR_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436698
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_RRR_CONF117_octanol
Cl	5.963386	1.783834	-0.253932
O	-2.420892	-0.778831	-1.532657
N	-2.625601	1.403844	0.307463
N	-1.767256	2.307277	0.789011
N	-3.103858	3.245777	-0.739093
C	-1.839027	-0.881832	-0.246246
C	-1.740537	-2.357477	0.219422
C	-0.363816	-0.475752	-0.443656
C	-0.467442	-2.890437	-0.489828
C	0.196755	-1.691530	-1.179667
C	-2.946498	-3.282243	-0.021309
C	-2.605972	0.019513	0.730900
C	0.397808	-0.227569	0.869463
C	-2.659443	-4.651422	0.593913
C	-4.277493	-2.772520	0.527443
C	1.794732	0.264329	0.615952
C	-3.413599	1.977308	-0.603538
C	2.006262	1.573000	0.184610
C	2.904385	-0.558768	0.778570
C	3.279354	2.048482	-0.084331
C	4.188927	-0.101823	0.515924
C	-2.090546	3.394211	0.134928
C	4.364376	1.201037	0.082238
H	-1.566769	-2.339407	1.302680
H	-0.307261	0.433561	-1.050421
H	-0.716297	-3.665950	-1.216616
H	0.206220	-3.356056	0.231112
H	1.286244	-1.737702	-1.145347
H	-0.076539	-1.654216	-2.234367
H	-3.056896	-3.426022	-1.103276
H	-2.181887	-0.016853	1.731933
H	-3.641402	-0.301854	0.827204
H	0.437787	-1.139596	1.471174
H	-0.118228	0.521664	1.470001
H	-3.280795	-1.209485	-1.538267
H	-1.743129	-5.100314	0.209528
H	-2.559338	-4.577201	1.679962
H	-3.471992	-5.350210	0.386838
H	-4.665402	-1.901032	-0.002939
H	-4.207229	-2.515474	1.586926
H	-5.044006	-3.543813	0.433191
H	-4.196197	1.449699	-1.125230
H	1.160516	2.239700	0.061579
H	2.773680	-1.578608	1.120624
H	3.420767	3.068191	-0.416813
H	5.037896	-0.758786	0.649672
H	-1.579503	4.330108	0.301118

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	1.734790
O2	H35	0.961732
O2	C6	1.415637
N3	C12	1.447776
N3	N4	1.335977
N3	C17	1.334063
N4	C22	1.309109
N5	C22	1.346383
N5	C17	1.312756
C6	C12	1.534745
C6	C7	1.550508
C6	C8	1.542763
C7	C11	1.538664
C7	C9	1.551726
C7	H24	1.097256
C8	H25	1.094629
C8	C13	1.538164
C8	C10	1.527766
C9	H27	1.091044
C9	H26	1.091591
C9	C10	1.534410
C10	H29	1.090172
C10	H28	1.091007
C11	H30	1.097047
C11	C14	1.528251
C11	C15	1.527250
C12	H31	1.087767
C12	H32	1.088424
C13	C16	1.502541
C13	H34	1.090087
C13	H33	1.093365
C14	H38	1.091522
C14	H37	1.093175
C14	H36	1.090361
C15	H40	1.092481
C15	H41	1.091475
C15	H39	1.091453
C16	C18	1.394066
C16	C19	1.391137
C17	H42	1.078422
C18	C20	1.385343
C18	H43	1.083933
C19	H44	1.083586
C19	C21	1.388463
C20	C23	1.386788
C20	H45	1.081826
C21	C23	1.384309
C21	H46	1.081775
C22	H47	1.079207

Solvation input


CPCM Dielectric	-0.02786190Eh
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	-1400.16734613	Eh
Nuclear Repulsion	2117.34534381	Eh
Electronic Energy	-3517.51268993	Eh
One Electron Energy	-6118.83783964	Eh
Two Electron Energy	2601.32514971	Eh
Potential Energy	-2795.40594330	Eh
Kinetic Energy	1395.23859718	Eh
Virial Ratio	2.00353255
Dispersion correction	-0.027162730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.43877	32.66444	-1.77433
y	-32.68702	30.08924	-2.59778
z	3.63812	-2.76538	0.87274
μ [Debye]			8.29825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16734613	Eh
Final Single Point Energy	-1400.19450886
CPCM Dielectric	-0.0278619	Eh
Nuclear Repulsion	2117.34534381	Eh
Dispersion correction	-0.027162730	Eh

Report data

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