ipconazole_RSR_CONF263_octanol

Title:	ipconazole_RSR_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208167
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_CONF263_octanol
Cl	4.936528	4.789791	-0.446668
O	-1.009476	-1.307383	1.474010
N	-1.404648	-3.333617	-0.460999
N	-2.264895	-3.767191	-1.385835
N	-2.283884	-5.127386	0.390363
C	-1.000724	-0.923662	0.115793
C	-2.311677	-0.244439	-0.344110
C	0.017165	0.218726	-0.122492
C	-2.211523	1.165982	0.267256
C	-0.707429	1.459516	0.416354
C	-3.671106	-0.937653	-0.152427
C	-0.584582	-2.160338	-0.674882
C	1.401418	0.000482	0.488870
C	-4.051223	-1.292002	1.283190
C	-4.770734	-0.074523	-0.772501
C	2.302807	1.182729	0.264945
C	-1.426428	-4.153570	0.591549
C	2.879935	1.414867	-0.982038
C	2.561355	2.093948	1.284399
C	3.687574	2.517954	-1.210796
C	3.365960	3.205254	1.076538
C	-2.770502	-4.840282	-0.831749
C	3.923373	3.408160	-0.174412
H	-2.192606	-0.125757	-1.428384
H	0.133823	0.327603	-1.207554
H	-2.714635	1.217460	1.236136
H	-2.708336	1.900095	-0.366227
H	-0.406233	2.359504	-0.118538
H	-0.445733	1.626558	1.464680
H	-3.646583	-1.868451	-0.723343
H	0.441268	-2.432795	-0.420636
H	-0.605063	-1.946254	-1.742030
H	1.868573	-0.889117	0.057162
H	1.303590	-0.184459	1.560503
H	-1.437825	-0.628753	2.005621
H	-3.398090	-2.045872	1.718301
H	-4.051113	-0.420507	1.942748
H	-5.064874	-1.697972	1.306093
H	-4.939993	0.843561	-0.205674
H	-5.717881	-0.617188	-0.795319
H	-4.534627	0.209592	-1.800513
H	-0.804686	-4.015316	1.460654
H	2.704835	0.720640	-1.795678
H	2.133220	1.937790	2.267062
H	4.129487	2.676310	-2.185224
H	3.554269	3.898816	1.884959
H	-3.514896	-5.440967	-1.331073

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	1.734794
O2	C6	1.411408
O2	H35	0.962617
N3	C12	1.447355
N3	N4	1.335415
N3	C17	1.334412
N4	C22	1.309265
N5	C22	1.346396
N5	C17	1.313021
C6	C8	1.548524
C6	C7	1.546432
C6	C12	1.525683
C7	C9	1.540483
C7	C11	1.537965
C7	H24	1.097230
C8	C10	1.534585
C8	C13	1.528905
C8	H25	1.096733
C9	C10	1.539705
C9	H26	1.092932
C9	H27	1.089516
C10	H29	1.093332
C10	H28	1.089407
C11	C15	1.529270
C11	C14	1.526777
C11	H30	1.092214
C12	H31	1.091440
C12	H32	1.088603
C13	C16	1.503447
C13	H33	1.093614
C13	H34	1.091866
C14	H37	1.092941
C14	H38	1.092165
C14	H36	1.088221
C15	H41	1.092372
C15	H39	1.092163
C15	H40	1.091830
C16	C18	1.393532
C16	C19	1.391565
C17	H42	1.077507
C18	C20	1.386150
C18	H43	1.083799
C19	C21	1.387659
C19	H44	1.083195
C20	C23	1.386420
C20	H45	1.081607
C21	C23	1.384470
C21	H46	1.081681
C22	H47	1.079013

Solvation input


CPCM Dielectric	-0.02666732Eh
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	-1400.16756299	Eh
Nuclear Repulsion	2083.60976770	Eh
Electronic Energy	-3483.77733069	Eh
One Electron Energy	-6050.94215757	Eh
Two Electron Energy	2567.16482689	Eh
Potential Energy	-2795.40838072	Eh
Kinetic Energy	1395.24081774	Eh
Virial Ratio	2.00353111
Dispersion correction	-0.026913242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.04872	35.12033	0.07161
y	-10.66810	11.80037	1.13227
z	3.45106	-3.33383	0.11723
μ [Debye]			2.89910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16756299	Eh
Final Single Point Energy	-1400.19447623
CPCM Dielectric	-0.02666732	Eh
Nuclear Repulsion	2083.6097677	Eh
Dispersion correction	-0.026913242	Eh

Report data

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