ipconazole_RRS_CONF2_octanol

Title:	ipconazole_RRS_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208331
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_CONF2_octanol
Cl	5.227177	0.730234	1.236823
O	-1.160735	0.379466	1.342993
N	-0.388363	-1.747489	-0.499039
N	0.426550	-1.744510	0.561119
N	1.360335	-2.876471	-1.119139
C	-1.808358	0.245393	0.101529
C	-3.295807	0.647798	0.280771
C	-1.342064	1.301476	-0.934105
C	-3.770225	1.011428	-1.132989
C	-2.511270	1.408900	-1.918930
C	-4.245035	-0.316015	1.005423
C	-1.730360	-1.201518	-0.413580
C	-0.028504	1.135951	-1.693671
C	-3.786167	-0.704312	2.408474
C	-5.641043	0.301264	1.086364
C	1.259842	1.042346	-0.919114
C	0.179925	-2.434693	-1.490055
C	1.475767	1.708247	0.285278
C	2.313961	0.303722	-1.450140
C	2.688814	1.617650	0.951873
C	3.534774	0.202837	-0.802235
C	1.466576	-2.421621	0.141563
C	3.709771	0.858535	0.404047
H	-3.259470	1.570725	0.875927
H	-1.294686	2.239576	-0.368868
H	-4.506345	1.814636	-1.109420
H	-4.265927	0.156499	-1.601447
H	-2.355419	0.735811	-2.766701
H	-2.578434	2.413787	-2.337875
H	-4.337087	-1.231489	0.407807
H	-2.171153	-1.287684	-1.406933
H	-2.298568	-1.860992	0.243348
H	0.046976	2.000963	-2.363612
H	-0.096142	0.276938	-2.366509
H	-0.354938	-0.160351	1.350575
H	-2.853181	-1.265341	2.416370
H	-3.640934	0.178319	3.035196
H	-4.541907	-1.327370	2.891810
H	-5.622204	1.251560	1.626864
H	-6.328213	-0.362108	1.615179
H	-6.072003	0.489669	0.102453
H	-0.294997	-2.587821	-2.446620
H	0.693440	2.309353	0.728493
H	2.183826	-0.215740	-2.391587
H	2.830534	2.136840	1.890397
H	4.332331	-0.387069	-1.233660
H	2.328442	-2.588094	0.768020

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	1.735655
O2	C6	1.406636
O2	H35	0.969932
N3	C12	1.451325
N3	N4	1.337171
N3	C17	1.333159
N4	C22	1.310023
N5	C22	1.344450
N5	C17	1.313817
C6	C7	1.551310
C6	C8	1.550896
C6	C12	1.537847
C7	C9	1.534932
C7	C11	1.534630
C7	H24	1.098784
C8	C10	1.532470
C8	C13	1.526361
C8	H25	1.096252
C9	C10	1.536442
C9	H27	1.093653
C9	H26	1.089757
C10	H28	1.093643
C10	H29	1.090790
C11	C15	1.528536
C11	C14	1.526397
C11	H30	1.097138
C12	H32	1.090560
C12	H31	1.090171
C13	C16	1.506166
C13	H33	1.096706
C13	H34	1.093247
C14	H38	1.092226
C14	H37	1.092204
C14	H36	1.088705
C15	H39	1.093416
C15	H40	1.091746
C15	H41	1.090552
C16	C18	1.393057
C16	C19	1.392380
C17	H42	1.078896
C18	C20	1.387098
C18	H43	1.081575
C19	C21	1.385764
C19	H44	1.083097
C20	C23	1.385179
C20	H45	1.081883
C21	C23	1.384081
C21	H46	1.081764
C22	H47	1.078413

Solvation input


CPCM Dielectric	-0.02484379Eh
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	-1400.16479683	Eh
Nuclear Repulsion	2207.00181672	Eh
Electronic Energy	-3607.16661355	Eh
One Electron Energy	-6298.41672182	Eh
Two Electron Energy	2691.25010827	Eh
Potential Energy	-2795.39987486	Eh
Kinetic Energy	1395.23507803	Eh
Virial Ratio	2.00353325
Dispersion correction	-0.030247878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.92653	46.67585	-2.25068
y	2.79444	-2.71306	0.08139
z	-3.86925	2.20141	-1.66783
μ [Debye]			7.12332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16479683	Eh
Final Single Point Energy	-1400.19504471
CPCM Dielectric	-0.02484379	Eh
Nuclear Repulsion	2207.00181672	Eh
Dispersion correction	-0.030247878	Eh

Report data

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