ipconazole_RRR_CONF34_octanol

Title:	ipconazole_RRR_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436689
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_CONF34_octanol
Cl	6.258439	1.010097	-0.327069
O	-2.170548	-0.839095	-1.390364
N	-2.737728	1.420187	0.180584
N	-2.334602	2.470733	0.901358
N	-3.178668	3.153465	-1.052963
C	-1.759041	-0.913304	-0.045935
C	-1.977354	-2.313866	0.648040
C	-0.233551	-0.661499	0.075834
C	-0.580332	-2.772034	1.084223
C	0.190033	-1.476856	1.287210
C	-2.771054	-3.349880	-0.156573
C	-2.653085	0.074834	0.713934
C	0.249997	0.787938	0.051549
C	-2.729523	-4.710878	0.536056
C	-4.227736	-2.941256	-0.360660
C	1.748189	0.867464	-0.040283
C	-3.245072	1.844274	-0.980304
C	2.531847	1.066500	1.092596
C	2.394025	0.714073	-1.264984
C	3.916527	1.110279	1.016157
C	3.776216	0.755717	-1.364060
C	-2.611677	3.484683	0.122774
C	4.528251	0.952997	-0.216482
H	-2.549685	-2.133048	1.568395
H	0.211555	-1.162379	-0.797156
H	-0.100769	-3.359092	0.293531
H	-0.609020	-3.399015	1.975757
H	-0.115929	-0.982078	2.215783
H	1.269258	-1.625207	1.341277
H	-2.302116	-3.470624	-1.140595
H	-2.312084	0.171251	1.743356
H	-3.665072	-0.333635	0.754761
H	-0.083824	1.314292	0.947194
H	-0.186162	1.306332	-0.806298
H	-1.594512	-1.390484	-1.930164
H	-3.139579	-4.653857	1.547979
H	-3.325343	-5.441287	-0.015133
H	-1.718908	-5.113512	0.610686
H	-4.740064	-2.831135	0.599100
H	-4.766635	-3.704665	-0.925975
H	-4.331145	-2.005024	-0.906037
H	-3.656339	1.184503	-1.725378
H	2.058442	1.194247	2.058730
H	1.810388	0.566279	-2.166247
H	4.506006	1.268861	1.909198
H	4.257381	0.641348	-2.326163
H	-2.400428	4.501499	0.416008

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	1.734659
O2	C6	1.407954
O2	H35	0.962929
N3	C12	1.449690
N3	N4	1.336291
N3	C17	1.336005
N4	C22	1.308074
N5	C22	1.346678
N5	C17	1.312886
C6	C12	1.533992
C6	C7	1.578238
C6	C8	1.550920
C7	H24	1.098777
C7	C11	1.533195
C7	C9	1.533572
C8	H25	1.100505
C8	C10	1.520415
C8	C13	1.528161
C9	H26	1.095359
C9	H27	1.090303
C9	C10	1.520576
C10	H28	1.095749
C10	H29	1.090714
C11	C15	1.526613
C11	H30	1.096714
C11	C14	1.527670
C12	H32	1.092077
C12	H31	1.088709
C13	H33	1.091176
C13	H34	1.093100
C13	C16	1.503109
C14	H38	1.090425
C14	H37	1.091929
C14	H36	1.093337
C15	H41	1.088421
C15	H40	1.092148
C15	H39	1.093502
C16	C19	1.393027
C16	C18	1.391815
C17	H42	1.076835
C18	C20	1.387479
C18	H43	1.083442
C19	C21	1.386363
C19	H44	1.083859
C20	H45	1.081737
C20	C23	1.385043
C21	C23	1.386150
C21	H46	1.081777
C22	H47	1.079133

Solvation input


CPCM Dielectric	-0.02623436Eh
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	-1400.16849234	Eh
Nuclear Repulsion	2099.15399415	Eh
Electronic Energy	-3499.32248649	Eh
One Electron Energy	-6082.15090387	Eh
Two Electron Energy	2582.82841738	Eh
Potential Energy	-2795.40476321	Eh
Kinetic Energy	1395.23627087	Eh
Virial Ratio	2.00353504
Dispersion correction	-0.026536908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.41546	33.88301	-0.53245
y	-29.06079	26.68324	-2.37755
z	5.44736	-5.09650	0.35086
μ [Debye]			6.25684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16849234	Eh
Final Single Point Energy	-1400.19502925
CPCM Dielectric	-0.02623436	Eh
Nuclear Repulsion	2099.15399415	Eh
Dispersion correction	-0.026536908	Eh

Report data

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