ipconazole_RRR_CONF108_octanol

Title:	ipconazole_RRR_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208442
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_RRR_CONF108_octanol
Cl	5.950142	1.758948	-0.258097
O	-2.429947	-1.144370	-1.519913
N	-2.548446	1.428314	-0.009645
N	-2.631538	1.659312	-1.322359
N	-2.318183	3.576338	-0.222403
C	-1.860945	-0.941901	-0.240915
C	-1.790350	-2.331654	0.425453
C	-0.368788	-0.572859	-0.412154
C	-0.712315	-3.017223	-0.429130
C	0.259273	-1.904820	-0.865755
C	-3.113552	-3.106511	0.575823
C	-2.689943	0.087092	0.530816
C	0.303412	-0.024172	0.856869
C	-2.892648	-4.618372	0.615255
C	-3.871077	-2.706903	1.841862
C	1.716477	0.421343	0.599879
C	-2.365145	2.580742	0.633685
C	2.804557	-0.258078	1.137770
C	1.970488	1.530796	-0.205431
C	4.108707	0.145122	0.883023
C	3.263525	1.948357	-0.474418
C	-2.483557	2.958794	-1.404498
C	4.326826	1.246482	0.073691
H	-1.377938	-2.190214	1.432588
H	-0.273464	0.188073	-1.192866
H	-1.162650	-3.489274	-1.303516
H	-0.208248	-3.808527	0.126301
H	1.248187	-2.041588	-0.424986
H	0.406656	-1.919754	-1.945621
H	-3.744190	-2.888649	-0.292032
H	-2.405231	0.133234	1.580854
H	-3.746156	-0.181986	0.486565
H	0.300502	-0.777329	1.648554
H	-0.254847	0.830601	1.245364
H	-2.489699	-0.280849	-1.954967
H	-2.458646	-5.004959	-0.306707
H	-2.235658	-4.907482	1.439580
H	-3.842104	-5.137754	0.761347
H	-4.096941	-1.643030	1.901631
H	-3.295984	-2.965448	2.734909
H	-4.825094	-3.233959	1.906218
H	-2.273856	2.646460	1.706715
H	2.640126	-1.119991	1.773208
H	1.146471	2.090171	-0.633781
H	4.939454	-0.398256	1.312867
H	3.436971	2.811793	-1.102498
H	-2.494805	3.474742	-2.351889

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	1.734318
O2	C6	1.414423
O2	H35	0.968768
N3	C12	1.452927
N3	N4	1.335471
N3	C17	1.332503
N4	C22	1.310457
N5	C22	1.343896
N5	C17	1.313889
C6	C8	1.546624
C6	C7	1.542869
C6	C12	1.530240
C7	C11	1.540739
C7	C9	1.537035
C7	H24	1.097456
C8	C10	1.540888
C8	C13	1.537312
C8	H25	1.094356
C9	C10	1.540151
C9	H26	1.090956
C9	H27	1.090298
C10	H28	1.091299
C10	H29	1.089980
C11	C15	1.528524
C11	C14	1.528423
C11	H30	1.094687
C12	H32	1.090847
C12	H31	1.088931
C13	C16	1.503755
C13	H33	1.092712
C13	H34	1.092345
C14	H37	1.093038
C14	H38	1.092047
C14	H36	1.089872
C15	H40	1.093211
C15	H41	1.091823
C15	H39	1.089226
C16	C19	1.394250
C16	C18	1.390992
C17	H42	1.078910
C18	C20	1.388623
C18	H43	1.083380
C19	C21	1.385156
C19	H44	1.084153
C20	C23	1.384048
C20	H45	1.081742
C21	C23	1.386961
C21	H46	1.081707
C22	H47	1.078832

Solvation input


CPCM Dielectric	-0.02556277Eh
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	-1400.16867632	Eh
Nuclear Repulsion	2116.13913837	Eh
Electronic Energy	-3516.30781468	Eh
One Electron Energy	-6116.19692350	Eh
Two Electron Energy	2599.88910882	Eh
Potential Energy	-2795.40434602	Eh
Kinetic Energy	1395.23566970	Eh
Virial Ratio	2.00353561
Dispersion correction	-0.026651946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.39285	32.54411	-0.84874
y	-30.59651	29.77169	-0.82482
z	8.13636	-6.62139	1.51496
μ [Debye]			4.88648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16867632	Eh
Final Single Point Energy	-1400.19532826
CPCM Dielectric	-0.02556277	Eh
Nuclear Repulsion	2116.13913837	Eh
Dispersion correction	-0.026651946	Eh

Report data

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