ipconazole_RRR_CONF17_octanol

Title:	ipconazole_RRR_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436696
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF17_octanol
Cl	6.244983	1.057516	-0.248285
O	-2.178301	-0.873107	-1.466499
N	-2.703673	1.401643	0.320886
N	-2.891760	1.735309	-0.959363
N	-2.722004	3.572874	0.294556
C	-1.771260	-0.910521	-0.118710
C	-1.963755	-2.357343	0.468194
C	-0.238705	-0.648864	-0.001974
C	-0.548949	-2.874323	0.746833
C	0.242355	-1.618560	1.068426
C	-2.844278	-3.312612	-0.347673
C	-2.645816	0.013956	0.746146
C	0.240150	0.793273	0.184813
C	-2.779464	-4.724591	0.233532
C	-4.303419	-2.868299	-0.402562
C	1.738299	0.889998	0.087851
C	-2.606934	2.507755	1.056144
C	2.366293	0.873227	-1.155795
C	2.538541	0.966642	1.223732
C	3.746562	0.925513	-1.270255
C	3.922455	1.018902	1.131645
C	-2.888922	3.046430	-0.929697
C	4.515702	0.995171	-0.119191
H	-2.449662	-2.246897	1.447854
H	0.171260	-1.004700	-0.955183
H	-0.129660	-3.354318	-0.143719
H	-0.528275	-3.610934	1.550379
H	-0.004736	-1.250162	2.070911
H	1.322024	-1.773370	1.040185
H	-2.456602	-3.358884	-1.370108
H	-2.284899	0.015119	1.774592
H	-3.666351	-0.374184	0.763741
H	-0.077134	1.178305	1.156943
H	-0.198351	1.437671	-0.581235
H	-2.385035	0.044223	-1.706878
H	-3.430794	-5.399813	-0.325137
H	-1.775070	-5.147359	0.196326
H	-3.109006	-4.743122	1.275829
H	-4.738526	-2.823880	0.600020
H	-4.899732	-3.579856	-0.978054
H	-4.431051	-1.892966	-0.868825
H	-2.454894	2.489121	2.123747
H	1.769614	0.823204	-2.059114
H	2.081124	0.988110	2.205564
H	4.212327	0.915160	-2.246404
H	4.525575	1.078926	2.027548
H	-3.014195	3.635514	-1.824472

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	1.735213
O2	H35	0.970575
O2	C6	1.408410
N3	C17	1.331708
N3	C12	1.452539
N3	N4	1.336319
N4	C22	1.311460
N5	C22	1.343056
N5	C17	1.314434
C6	C8	1.559108
C6	C7	1.573151
C6	C12	1.538662
C7	H24	1.099108
C7	C11	1.534112
C7	C9	1.531856
C8	C13	1.530997
C8	H25	1.096949
C8	C10	1.522329
C9	H27	1.090279
C9	C10	1.518725
C9	H26	1.095117
C10	H28	1.096242
C10	H29	1.091077
C11	C15	1.526276
C11	H30	1.094444
C11	C14	1.528295
C12	H32	1.091995
C12	H31	1.089937
C13	C16	1.504396
C13	H33	1.092683
C13	H34	1.092868
C14	H37	1.090378
C14	H36	1.091910
C14	H38	1.093309
C15	H41	1.088561
C15	H40	1.092288
C15	H39	1.093829
C16	C18	1.393310
C16	C19	1.391577
C17	H42	1.078536
C18	C20	1.385993
C18	H43	1.083750
C19	C21	1.387959
C19	H44	1.083368
C20	H45	1.081624
C20	C23	1.386137
C21	H46	1.081665
C21	C23	1.384592
C22	H47	1.078580

Solvation input


CPCM Dielectric	-0.02595684Eh
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	-1400.17015123	Eh
Nuclear Repulsion	2103.26526282	Eh
Electronic Energy	-3503.43541405	Eh
One Electron Energy	-6090.51404665	Eh
Two Electron Energy	2587.07863259	Eh
Potential Energy	-2795.39971707	Eh
Kinetic Energy	1395.22956584	Eh
Virial Ratio	2.00354106
Dispersion correction	-0.026464360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.84059	33.95158	-0.88901
y	-27.73892	27.03843	-0.70049
z	5.20366	-3.69648	1.50719
μ [Debye]			4.79089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17015123	Eh
Final Single Point Energy	-1400.19661559
CPCM Dielectric	-0.02595684	Eh
Nuclear Repulsion	2103.26526282	Eh
Dispersion correction	-0.026464360	Eh

Report data

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