ipconazole_RRS_CONF36_octanol

Title:	ipconazole_RRS_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208324
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_RRS_CONF36_octanol
Cl	5.268818	3.665937	0.153683
O	-1.668393	-1.368022	1.668080
N	-1.209058	-2.699182	-0.826923
N	-0.334439	-2.817624	-1.828596
N	-0.284549	-4.643600	-0.539363
C	-1.774868	-0.613170	0.482012
C	-2.906075	0.436568	0.615317
C	-0.555844	0.309867	0.273249
C	-2.561458	1.481419	-0.461279
C	-1.048501	1.358511	-0.721768
C	-4.367006	-0.027438	0.567427
C	-2.083503	-1.550296	-0.703825
C	0.776830	-0.338950	-0.100955
C	-4.702716	-1.085080	1.615450
C	-5.297891	1.171251	0.743107
C	1.907623	0.649945	-0.043227
C	-1.174914	-3.801514	-0.071818
C	2.482069	1.004210	1.175363
C	2.393754	1.255500	-1.198106
C	3.512070	1.929167	1.246964
C	3.422391	2.185649	-1.148383
C	0.200337	-3.991929	-1.613586
C	3.975174	2.514018	0.078389
H	-2.747399	0.893629	1.601356
H	-0.417365	0.804385	1.243895
H	-2.835648	2.484641	-0.135887
H	-3.128420	1.290541	-1.376453
H	-0.853740	1.035026	-1.747984
H	-0.525520	2.306334	-0.595375
H	-4.572258	-0.446396	-0.425388
H	-2.044042	-1.023036	-1.655839
H	-3.096508	-1.937601	-0.603213
H	0.722092	-0.765606	-1.102653
H	1.004714	-1.167581	0.578345
H	-0.759839	-1.666119	1.781026
H	-5.765958	-1.331862	1.579973
H	-4.154376	-2.016273	1.476625
H	-4.484297	-0.725209	2.623676
H	-5.176119	1.914702	-0.045813
H	-5.123343	1.672340	1.699292
H	-6.343022	0.855774	0.726275
H	-1.813954	-3.955236	0.783091
H	2.127867	0.545869	2.091595
H	1.969502	0.998027	-2.161315
H	3.949684	2.184873	2.202733
H	3.787020	2.643137	-2.058440
H	0.965136	-4.396260	-2.258612

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	1.733811
O2	C6	1.409928
O2	H35	0.962855
N3	C12	1.449050
N3	C17	1.336595
N3	N4	1.335041
N4	C22	1.308131
N5	C22	1.346753
N5	C17	1.311662
C6	C7	1.548983
C6	C8	1.543243
C6	C12	1.542618
C7	C9	1.539329
C7	C11	1.533595
C7	H24	1.098342
C8	C13	1.528729
C8	C10	1.527228
C8	H25	1.098125
C9	C10	1.540130
C9	H27	1.093354
C9	H26	1.089731
C10	H28	1.093478
C10	H29	1.089887
C11	C15	1.527830
C11	C14	1.526322
C11	H30	1.096967
C12	H32	1.089177
C12	H31	1.088986
C13	C16	1.503309
C13	H34	1.095449
C13	H33	1.090152
C14	H38	1.092581
C14	H36	1.092082
C14	H37	1.089527
C15	H40	1.093548
C15	H41	1.091837
C15	H39	1.090845
C16	C18	1.393002
C16	C19	1.391677
C17	H42	1.078365
C18	C20	1.386209
C18	H43	1.083982
C19	C21	1.387712
C19	H44	1.083538
C20	C23	1.386392
C20	H45	1.081844
C21	C23	1.385050
C21	H46	1.081875
C22	H47	1.079101

Solvation input


CPCM Dielectric	-0.02558318Eh
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	-1400.16710502	Eh
Nuclear Repulsion	2100.36322642	Eh
Electronic Energy	-3500.53033144	Eh
One Electron Energy	-6084.36845335	Eh
Two Electron Energy	2583.83812191	Eh
Potential Energy	-2795.39802761	Eh
Kinetic Energy	1395.23092258	Eh
Virial Ratio	2.00353790
Dispersion correction	-0.026793280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.06483	42.59150	-1.47334
y	-4.85199	5.54004	0.68805
z	3.73153	-3.64306	0.08848
μ [Debye]			4.13928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16710502	Eh
Final Single Point Energy	-1400.1938983
CPCM Dielectric	-0.02558318	Eh
Nuclear Repulsion	2100.36322642	Eh
Dispersion correction	-0.026793280	Eh

Report data

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