ipconazole_RSS_CONF43_water

Title:	ipconazole_RSS_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207989
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF43_water
Cl	5.449160	-3.144236	-0.110037
O	-1.697143	1.643121	-1.319622
N	-1.124999	2.662702	1.321834
N	-0.063356	2.460561	2.107595
N	0.008500	4.516636	1.213518
C	-1.773999	0.793807	-0.196665
C	-2.861760	-0.279557	-0.404886
C	-0.495044	-0.042865	0.033056
C	-2.476778	-1.376545	0.603564
C	-0.982466	-1.184007	0.931963
C	-4.332921	0.143288	-0.299659
C	-2.105401	1.634980	1.053032
C	0.131932	-0.563741	-1.270390
C	-5.237397	-1.065994	-0.529145
C	-4.720295	1.253570	-1.272736
C	1.457624	-1.221180	-1.009335
C	-1.063068	3.886441	0.794181
C	1.622629	-2.599589	-1.096702
C	2.560553	-0.450753	-0.641340
C	2.844872	-3.200742	-0.824151
C	3.787892	-1.029762	-0.363733
C	0.580354	3.595671	2.010138
C	3.918268	-2.407642	-0.456549
H	-2.713725	-0.665899	-1.421655
H	0.264523	0.554813	0.544433
H	-2.679671	-2.368794	0.202202
H	-3.080166	-1.284491	1.510391
H	-0.848746	-0.929293	1.984266
H	-0.405591	-2.095791	0.770879
H	-4.521891	0.496961	0.721138
H	-2.194166	1.020463	1.947555
H	-3.059693	2.141403	0.917444
H	0.286437	0.258597	-1.972175
H	-0.537932	-1.272088	-1.764250
H	-0.850274	2.103216	-1.318173
H	-5.076090	-1.495795	-1.521383
H	-6.288865	-0.780447	-0.462508
H	-5.071510	-1.856513	0.203851
H	-5.791721	1.454169	-1.210363
H	-4.501299	0.967847	-2.304209
H	-4.206437	2.193664	-1.076964
H	-1.821501	4.283213	0.137661
H	0.786222	-3.224456	-1.385291
H	2.466322	0.626740	-0.570563
H	2.952392	-4.274419	-0.898906
H	4.630346	-0.413064	-0.080722
H	1.502208	3.767418	2.543660

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	1.733860
O2	C6	1.410062
O2	H35	0.963782
N3	C12	1.445564
N3	N4	1.336176
N3	C17	1.334088
N4	C22	1.308562
N5	C22	1.345287
N5	C17	1.311963
C6	C8	1.545483
C6	C12	1.542447
C6	C7	1.542300
C7	C9	1.539014
C7	C11	1.534335
C7	H24	1.097722
C8	C13	1.537330
C8	C10	1.532259
C8	H25	1.093466
C9	C10	1.542039
C9	H27	1.093109
C9	H26	1.089410
C10	H28	1.090918
C10	H29	1.090909
C11	C14	1.527450
C11	C15	1.526324
C11	H30	1.096732
C12	H31	1.088890
C12	H32	1.088817
C13	C16	1.502609
C13	H34	1.092873
C13	H33	1.092069
C14	H36	1.093291
C14	H37	1.091587
C14	H38	1.090744
C15	H40	1.092490
C15	H39	1.091826
C15	H41	1.089107
C16	C19	1.394787
C16	C18	1.390996
C17	H42	1.078734
C18	C20	1.389081
C18	H43	1.083199
C19	C21	1.385164
C19	H44	1.083919
C20	C23	1.384311
C20	H45	1.081634
C21	C23	1.387143
C21	H46	1.081730
C22	H47	1.078869

Solvation input


CPCM Dielectric	-0.03057748Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15812901	Eh
Nuclear Repulsion	2104.73493525	Eh
Electronic Energy	-3504.89306426	Eh
One Electron Energy	-6093.22632563	Eh
Two Electron Energy	2588.33326137	Eh
Potential Energy	-2795.41410189	Eh
Kinetic Energy	1395.25597288	Eh
Virial Ratio	2.00351345
Dispersion correction	-0.026433325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.49633	43.59911	-1.89722
y	3.57805	-4.10536	-0.52731
z	-4.08266	3.83208	-0.25059
μ [Debye]			5.04550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15812901	Eh
CPCM Dielectric	-0.03057748	Eh
Nuclear Repulsion	2104.73493525	Eh
Dispersion correction	-0.026433325	Eh

Report data

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