ipconazole_RSR_CONF146_octanol

Title:	ipconazole_RSR_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436558
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_RSR_CONF146_octanol
Cl	4.914076	4.721118	-0.364310
O	-0.978033	-1.418541	1.419109
N	-1.262735	-3.388827	-0.675295
N	-2.306675	-3.583067	-1.484462
N	-2.186591	-5.221217	0.034819
C	-0.949902	-1.035675	0.062112
C	-2.315000	-0.488825	-0.475388
C	0.021226	0.156458	-0.062079
C	-2.113269	1.033511	-0.641933
C	-0.869262	1.371458	0.167661
C	-3.564362	-0.872952	0.342077
C	-0.428836	-2.212430	-0.776913
C	1.261127	0.082650	0.831012
C	-3.768939	-0.073860	1.629488
C	-4.806295	-0.751357	-0.536536
C	2.199631	1.224226	0.557825
C	-1.204868	-4.371664	0.227592
C	2.211331	2.355626	1.368600
C	3.053699	1.198319	-0.542465
C	3.040345	3.434087	1.095127
C	3.891157	2.264382	-0.833194
C	-2.828695	-4.692166	-1.024273
C	3.874420	3.379154	-0.009315
H	-2.467162	-0.925836	-1.465194
H	0.355634	0.188543	-1.107755
H	-2.984229	1.618376	-0.343685
H	-1.933488	1.269537	-1.693491
H	-0.401211	2.305199	-0.147180
H	-1.107169	1.470254	1.231609
H	-3.491536	-1.936035	0.608398
H	0.573199	-2.492486	-0.448012
H	-0.366108	-1.940881	-1.829648
H	1.786765	-0.862899	0.668558
H	0.963404	0.099861	1.880394
H	-1.755922	-1.958219	1.593897
H	-4.022885	0.966999	1.419559
H	-4.600126	-0.491074	2.201318
H	-2.896205	-0.071758	2.280678
H	-4.739619	-1.403062	-1.409603
H	-4.945538	0.272016	-0.893915
H	-5.707675	-1.028402	0.013763
H	-0.436502	-4.434124	0.982590
H	1.561573	2.403166	2.234275
H	3.073960	0.328646	-1.189259
H	3.032536	4.303869	1.738594
H	4.548869	2.222823	-1.691159
H	-3.702765	-5.139104	-1.472388

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	1.734293
O2	C6	1.410255
O2	H35	0.962764
N3	C17	1.335860
N3	N4	1.335025
N3	C12	1.445553
N4	C22	1.309343
N5	C17	1.312510
N5	C22	1.346799
C6	C8	1.542626
C6	C12	1.536302
C6	C7	1.565709
C7	C11	1.541658
C7	C9	1.544649
C7	H24	1.092633
C8	C13	1.529841
C8	H25	1.098315
C8	C10	1.523803
C9	H26	1.090683
C9	H27	1.092613
C9	C10	1.522237
C10	H28	1.090903
C10	H29	1.094690
C11	C14	1.528995
C11	C15	1.526153
C11	H30	1.098351
C12	H32	1.089002
C12	H31	1.091183
C13	H34	1.090934
C13	H33	1.093960
C13	C16	1.502869
C14	H38	1.088907
C14	H36	1.091763
C14	H37	1.091755
C15	H40	1.092886
C15	H41	1.091819
C15	H39	1.091518
C16	C19	1.393105
C16	C18	1.391962
C17	H42	1.079032
C18	C20	1.387490
C18	H43	1.083438
C19	C21	1.386488
C19	H44	1.084013
C20	H45	1.081957
C20	C23	1.385096
C21	H46	1.081858
C21	C23	1.386280
C22	H47	1.079147

Solvation input


CPCM Dielectric	-0.02541457Eh
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	-1400.16946872	Eh
Nuclear Repulsion	2088.06771090	Eh
Electronic Energy	-3488.23717962	Eh
One Electron Energy	-6059.92145321	Eh
Two Electron Energy	2571.68427359	Eh
Potential Energy	-2795.40875394	Eh
Kinetic Energy	1395.23928522	Eh
Virial Ratio	2.00353358
Dispersion correction	-0.026975338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.00715	34.86620	-0.14096
y	-10.86901	11.03539	0.16638
z	3.47907	-3.52130	-0.04222
μ [Debye]			0.56457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16946872	Eh
Final Single Point Energy	-1400.19644406
CPCM Dielectric	-0.02541457	Eh
Nuclear Repulsion	2088.0677109	Eh
Dispersion correction	-0.026975338	Eh

Report data

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