ipconazole_RRR_CONF5_octanol

Title:	ipconazole_RRR_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208417
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_CONF5_octanol
Cl	6.856879	-0.051707	0.001865
O	-1.623475	0.061752	-1.653988
N	-3.343317	1.388907	0.206553
N	-4.179719	1.094078	1.204956
N	-5.320453	1.836142	-0.570349
C	-1.365295	-0.059466	-0.274661
C	-1.973196	-1.331005	0.432819
C	0.155940	-0.161848	-0.003024
C	-0.787886	-1.969220	1.183531
C	0.241911	-0.860543	1.342521
C	-2.722531	-2.326613	-0.468174
C	-1.912395	1.233101	0.338539
C	0.954680	1.133869	-0.146356
C	-3.034240	-3.611500	0.298136
C	-4.029461	-1.763543	-1.020051
C	2.434207	0.875508	-0.112623
C	-4.036871	1.830014	-0.844525
C	3.108706	0.459085	-1.257988
C	3.161244	1.000899	1.067368
C	4.464866	0.172765	-1.233962
C	4.518547	0.718008	1.113577
C	-5.352334	1.374019	0.694232
C	5.159951	0.303589	-0.041965
H	-2.695814	-0.990452	1.181958
H	0.542208	-0.868831	-0.751345
H	-0.346824	-2.770599	0.582016
H	-1.089848	-2.413787	2.132161
H	-0.030181	-0.180269	2.156397
H	1.240396	-1.240446	1.563124
H	-2.074658	-2.606028	-1.310507
H	-1.450163	2.098265	-0.138090
H	-1.683589	1.284260	1.401889
H	0.694492	1.832840	0.652199
H	0.692016	1.617216	-1.091888
H	-1.339004	-0.741910	-2.101956
H	-3.586984	-4.308875	-0.334023
H	-2.138622	-4.131089	0.638219
H	-3.653159	-3.406346	1.175169
H	-4.543794	-2.510980	-1.627977
H	-3.882073	-0.884703	-1.642497
H	-4.704881	-1.489418	-0.206456
H	-3.574879	2.137846	-1.768258
H	2.570392	0.358990	-2.193186
H	2.664816	1.327774	1.973010
H	4.970883	-0.145118	-2.135547
H	5.064957	0.822564	2.041131
H	-6.263511	1.250075	1.258154

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	1.734278
O2	C6	1.408508
O2	H35	0.963053
N3	C12	1.445418
N3	N4	1.335403
N3	C17	1.334300
N4	C22	1.309287
N5	C22	1.346751
N5	C17	1.312552
C6	C7	1.576985
C6	C8	1.548685
C6	C12	1.531686
C7	C9	1.541378
C7	C11	1.537702
C7	H24	1.095154
C8	C13	1.528860
C8	C10	1.518571
C8	H25	1.099551
C9	C10	1.521488
C9	H26	1.094790
C9	H27	1.090284
C10	H28	1.095080
C10	H29	1.090855
C11	C14	1.528178
C11	C15	1.526330
C11	H30	1.098789
C12	H31	1.090570
C12	H32	1.088891
C13	C16	1.502294
C13	H34	1.093914
C13	H33	1.092679
C14	H38	1.092857
C14	H36	1.091551
C14	H37	1.089844
C15	H41	1.092371
C15	H39	1.092142
C15	H40	1.086978
C16	C18	1.392917
C16	C19	1.391648
C17	H42	1.077720
C18	C20	1.386263
C18	H43	1.083696
C19	C21	1.387240
C19	H44	1.083271
C20	C23	1.386043
C20	H45	1.081646
C21	C23	1.385070
C21	H46	1.081597
C22	H47	1.078709

Solvation input


CPCM Dielectric	-0.02710297Eh
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	-1400.16999771	Eh
Nuclear Repulsion	2086.87780142	Eh
Electronic Energy	-3487.04779912	Eh
One Electron Energy	-6057.50174218	Eh
Two Electron Energy	2570.45394306	Eh
Potential Energy	-2795.41286365	Eh
Kinetic Energy	1395.24286595	Eh
Virial Ratio	2.00353138
Dispersion correction	-0.026946435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.40846	33.37315	0.96469
y	-15.36981	14.76800	-0.60180
z	1.36233	-1.44809	-0.08576
μ [Debye]			2.89827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16999771	Eh
Final Single Point Energy	-1400.19694414
CPCM Dielectric	-0.02710297	Eh
Nuclear Repulsion	2086.87780142	Eh
Dispersion correction	-0.026946435	Eh

Report data

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