ipconazole_RSR_CONF303_octanol

Title:	ipconazole_RSR_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208160
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_CONF303_octanol
Cl	5.465272	1.957922	-1.724472
O	-2.308894	-0.471696	1.709667
N	-0.420098	-2.251230	0.278192
N	-0.415043	-2.627119	1.561228
N	1.534760	-3.137348	0.598128
C	-2.032834	-0.329938	0.334581
C	-3.313837	0.175321	-0.395888
C	-1.004182	0.806368	0.107423
C	-3.158846	1.714067	-0.491719
C	-1.866300	2.057398	0.236372
C	-4.664750	-0.246458	0.206308
C	-1.598801	-1.653316	-0.312064
C	0.224381	0.819205	1.037652
C	-5.803896	0.253926	-0.682562
C	-4.833034	-1.751609	0.395443
C	1.527834	1.111375	0.343057
C	0.747587	-2.560808	-0.283346
C	2.641551	0.303877	0.555450
C	1.668973	2.195685	-0.522729
C	3.854518	0.554377	-0.070810
C	2.870516	2.463427	-1.159632
C	0.779918	-3.148869	1.710203
C	3.958470	1.635848	-0.927846
H	-3.281055	-0.233923	-1.413308
H	-0.666991	0.731137	-0.934185
H	-4.007822	2.241040	-0.054137
H	-3.106968	2.024609	-1.536706
H	-1.379993	2.951731	-0.159044
H	-2.063255	2.249471	1.294953
H	-4.764875	0.232742	1.186181
H	-1.376427	-1.485413	-1.364725
H	-2.399949	-2.390412	-0.264871
H	0.334187	-0.117198	1.585392
H	0.066013	1.573658	1.814595
H	-1.703022	-1.120145	2.096778
H	-5.758738	-0.205497	-1.673811
H	-6.773307	-0.001474	-0.249607
H	-5.792512	1.335270	-0.823366
H	-4.720657	-2.289404	-0.550136
H	-5.835708	-1.973959	0.767606
H	-4.130314	-2.170821	1.113190
H	0.974436	-2.356225	-1.317959
H	2.570010	-0.547768	1.220217
H	0.830397	2.854398	-0.712560
H	4.702051	-0.093144	0.109774
H	2.953829	3.310057	-1.827812
H	1.113332	-3.550395	2.654451

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	1.734588
O2	C6	1.409669
O2	H35	0.968206
N3	C12	1.447496
N3	N4	1.336974
N3	C17	1.332161
N4	C22	1.312383
N5	C22	1.344109
N5	C17	1.314928
C6	C7	1.558795
C6	C8	1.549489
C6	C12	1.535534
C7	C9	1.549498
C7	C11	1.538019
C7	H24	1.097132
C8	C13	1.541057
C8	C10	1.524779
C8	H25	1.097408
C9	C10	1.522717
C9	H27	1.091387
C9	H26	1.090843
C10	H29	1.093745
C10	H28	1.092099
C11	C14	1.529094
C11	C15	1.526293
C11	H30	1.095358
C12	H32	1.089668
C12	H31	1.088915
C13	C16	1.505595
C13	H34	1.094495
C13	H33	1.090379
C14	H36	1.093473
C14	H37	1.091988
C14	H38	1.090532
C15	H39	1.093605
C15	H40	1.092383
C15	H41	1.088446
C16	C19	1.394716
C16	C18	1.391952
C17	H42	1.078767
C18	C20	1.387891
C18	H43	1.082743
C19	C21	1.386015
C19	H44	1.083120
C20	C23	1.383798
C20	H45	1.081761
C21	C23	1.386454
C21	H46	1.081752
C22	H47	1.078885

Solvation input


CPCM Dielectric	-0.02382797Eh
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	-1400.16638703	Eh
Nuclear Repulsion	2135.13472399	Eh
Electronic Energy	-3535.30111102	Eh
One Electron Energy	-6154.31350574	Eh
Two Electron Energy	2619.01239472	Eh
Potential Energy	-2795.39066909	Eh
Kinetic Energy	1395.22428206	Eh
Virial Ratio	2.00354216
Dispersion correction	-0.027678053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.97054	47.55621	-1.41434
y	-1.98746	2.07354	0.08608
z	3.10960	-4.10348	-0.99388
μ [Debye]			4.39926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16638703	Eh
Final Single Point Energy	-1400.19406508
CPCM Dielectric	-0.02382797	Eh
Nuclear Repulsion	2135.13472399	Eh
Dispersion correction	-0.027678053	Eh

Report data

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