ipconazole_RSR_CONF110_octanol

Title:	ipconazole_RSR_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208207
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_RSR_CONF110_octanol
Cl	5.093744	3.595807	-0.915015
O	-1.993534	-0.944046	1.609620
N	-0.812405	-2.859392	-0.329966
N	-0.600016	-3.323178	0.904210
N	0.964683	-4.094471	-0.489539
C	-1.898270	-0.674228	0.230371
C	-3.107127	0.209780	-0.191239
C	-0.669132	0.225429	-0.067383
C	-2.607451	1.672301	-0.091354
C	-1.151404	1.607088	0.360455
C	-4.427864	-0.001963	0.568484
C	-1.912398	-1.961997	-0.609847
C	0.647629	-0.173098	0.608511
C	-5.522092	0.858806	-0.063428
C	-4.919747	-1.445344	0.621271
C	1.767837	0.762567	0.247802
C	0.128098	-3.326340	-1.150522
C	2.445650	0.615959	-0.960373
C	2.145945	1.805859	1.087902
C	3.466316	1.478985	-1.327535
C	3.163626	2.682094	0.739270
C	0.477128	-4.058103	0.762628
C	3.816420	2.510621	-0.470332
H	-3.306244	-0.010950	-1.247541
H	-0.519627	0.230901	-1.155347
H	-3.206688	2.257842	0.608137
H	-2.689076	2.169710	-1.059177
H	-0.545961	2.412863	-0.055796
H	-1.086270	1.691145	1.449294
H	-4.281151	0.342173	1.598127
H	-1.853321	-1.709957	-1.667533
H	-2.840314	-2.512352	-0.458365
H	0.950643	-1.182016	0.326498
H	0.512146	-0.177404	1.692226
H	-1.449040	-1.716862	1.820473
H	-5.740704	0.527856	-1.082362
H	-6.450333	0.788064	0.507203
H	-5.256866	1.915658	-0.113066
H	-5.062429	-1.859792	-0.380351
H	-5.888349	-1.493255	1.124005
H	-4.246311	-2.100304	1.171107
H	0.161669	-3.086406	-2.201882
H	2.181267	-0.193574	-1.631176
H	1.642888	1.941866	2.037654
H	3.983912	1.343791	-2.267766
H	3.442548	3.485836	1.407481
H	0.923807	-4.582793	1.592660

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	1.734050
O2	C6	1.408618
O2	H35	0.968596
N3	C12	1.446940
N3	N4	1.335439
N3	C17	1.332628
N4	C22	1.311640
N5	C22	1.344230
N5	C17	1.314077
C6	C7	1.555815
C6	C8	1.552037
C6	C12	1.537698
C7	C9	1.548748
C7	C11	1.538298
C7	H24	1.097335
C8	C13	1.532813
C8	C10	1.524668
C8	H25	1.098202
C9	C10	1.525928
C9	H26	1.091435
C9	H27	1.091219
C10	H29	1.094019
C10	H28	1.090458
C11	C14	1.528912
C11	C15	1.525806
C11	H30	1.095499
C12	H32	1.089434
C12	H31	1.088905
C13	C16	1.503478
C13	H34	1.092160
C13	H33	1.090534
C14	H36	1.093410
C14	H37	1.091905
C14	H38	1.090754
C15	H39	1.093331
C15	H40	1.092349
C15	H41	1.088489
C16	C18	1.393058
C16	C19	1.391830
C17	H42	1.078913
C18	C20	1.386139
C18	H43	1.084075
C19	C21	1.387446
C19	H44	1.083325
C20	C23	1.386233
C20	H45	1.081766
C21	C23	1.385164
C21	H46	1.081806
C22	H47	1.078784

Solvation input


CPCM Dielectric	-0.02504635Eh
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	-1400.17118289	Eh
Nuclear Repulsion	2112.02338823	Eh
Electronic Energy	-3512.19457112	Eh
One Electron Energy	-6108.13556820	Eh
Two Electron Energy	2595.94099708	Eh
Potential Energy	-2795.40897302	Eh
Kinetic Energy	1395.23779013	Eh
Virial Ratio	2.00353588
Dispersion correction	-0.026826913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.20354	43.75655	-1.44699
y	-6.34572	6.22645	-0.11927
z	3.13800	-4.19569	-1.05769
μ [Debye]			4.56584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17118289	Eh
Final Single Point Energy	-1400.19800981
CPCM Dielectric	-0.02504635	Eh
Nuclear Repulsion	2112.02338823	Eh
Dispersion correction	-0.026826913	Eh

Report data

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