ipconazole_RRS_CONF44_octanol

Title:	ipconazole_RRS_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208321
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_CONF44_octanol
Cl	5.289533	4.390797	0.359874
O	-0.588406	-1.636745	1.313793
N	-1.868317	-2.897933	-0.903301
N	-3.092468	-3.093462	-1.397998
N	-2.331405	-4.972338	-0.451774
C	-1.055815	-0.813100	0.270013
C	-2.315807	0.016819	0.618934
C	-0.025892	0.317936	0.066740
C	-2.254914	1.188879	-0.378032
C	-0.773669	1.355263	-0.768560
C	-3.694371	-0.651416	0.684981
C	-1.171696	-1.635122	-1.032583
C	1.346729	-0.086414	-0.473485
C	-3.776507	-1.783866	1.705800
C	-4.757466	0.392538	1.025249
C	2.352240	1.015327	-0.286960
C	-1.424609	-4.029137	-0.346527
C	3.003764	1.175256	0.934095
C	2.631410	1.924731	-1.302790
C	3.906227	2.206224	1.142941
C	3.529957	2.965459	-1.113809
C	-3.331873	-4.345591	-1.100057
C	4.160886	3.097281	0.112032
H	-2.112564	0.419633	1.621538
H	0.128311	0.732574	1.070232
H	-2.661915	2.098193	0.063282
H	-2.867732	0.974921	-1.258022
H	-0.628065	1.167747	-1.835892
H	-0.404716	2.363909	-0.581450
H	-3.938266	-1.059815	-0.299911
H	-0.173697	-1.871751	-1.400785
H	-1.674171	-1.075126	-1.819888
H	1.281999	-0.336288	-1.535532
H	1.695392	-0.984291	0.044209
H	-1.327195	-2.065444	1.755361
H	-3.171834	-2.655511	1.449724
H	-3.478913	-1.446583	2.702539
H	-4.800156	-2.153574	1.786811
H	-5.741084	-0.073326	1.112057
H	-4.838431	1.168692	0.263713
H	-4.543108	0.883831	1.978484
H	-0.448306	-4.123370	0.101208
H	2.810225	0.478995	1.741742
H	2.145046	1.824230	-2.265662
H	4.405538	2.308226	2.097126
H	3.733946	3.660827	-1.916955
H	-4.258945	-4.827456	-1.369516

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	1.734489
O2	C6	1.409375
O2	H35	0.961548
N3	C12	1.447994
N3	C17	1.336599
N3	N4	1.334729
N4	C22	1.309164
N5	C22	1.346855
N5	C17	1.312625
C6	C7	1.548577
C6	C12	1.544637
C6	C8	1.543147
C7	C9	1.539927
C7	C11	1.533408
C7	H24	1.099446
C8	C13	1.529520
C8	C10	1.527398
C8	H25	1.096677
C9	C10	1.540871
C9	H27	1.093484
C9	H26	1.089615
C10	H28	1.093417
C10	H29	1.090185
C11	C15	1.528330
C11	C14	1.526847
C11	H30	1.093749
C12	H31	1.089756
C12	H32	1.089002
C13	C16	1.503222
C13	H34	1.093506
C13	H33	1.092964
C14	H37	1.093531
C14	H38	1.091377
C14	H36	1.091315
C15	H41	1.093606
C15	H39	1.091819
C15	H40	1.090370
C16	C18	1.393211
C16	C19	1.391712
C17	H42	1.078199
C18	C20	1.385984
C18	H43	1.083758
C19	C21	1.387882
C19	H44	1.083408
C20	C23	1.386220
C20	H45	1.081751
C21	C23	1.384967
C21	H46	1.081754
C22	H47	1.079011

Solvation input


CPCM Dielectric	-0.02518874Eh
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	-1400.16716960	Eh
Nuclear Repulsion	2087.06200510	Eh
Electronic Energy	-3487.22917470	Eh
One Electron Energy	-6057.79112663	Eh
Two Electron Energy	2570.56195193	Eh
Potential Energy	-2795.39289738	Eh
Kinetic Energy	1395.22572778	Eh
Virial Ratio	2.00354168
Dispersion correction	-0.027067904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.17235	35.71869	-0.45366
y	-10.22405	10.86784	0.64378
z	3.07314	-3.22528	-0.15214
μ [Debye]			2.03884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1671696	Eh
Final Single Point Energy	-1400.19423751
CPCM Dielectric	-0.02518874	Eh
Nuclear Repulsion	2087.0620051	Eh
Dispersion correction	-0.027067904	Eh

Report data

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