ipconazole_RSS_CONF4_water

Title:	ipconazole_RSS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207990
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF4_water
Cl	5.285302	0.150792	-0.585644
O	-1.217153	-0.019981	-1.484770
N	-0.277913	1.614129	0.767476
N	0.597093	1.784681	-0.230008
N	1.589187	2.154234	1.742295
C	-1.803124	-0.096101	-0.203080
C	-3.290663	-0.458048	-0.400821
C	-1.253609	-1.252871	0.704035
C	-3.681671	-1.122833	0.911800
C	-2.495021	-2.041314	1.166962
C	-4.235620	0.620731	-0.956688
C	-1.656381	1.254447	0.510742
C	-0.235154	-2.180956	0.037383
C	-4.903830	1.490158	0.106465
C	-5.315891	-0.034966	-1.814186
C	1.140562	-1.599882	-0.138757
C	0.331396	1.825525	1.931637
C	1.680082	-1.349878	-1.397027
C	1.924679	-1.313738	0.976735
C	2.954109	-0.820526	-1.546308
C	3.198778	-0.786055	0.850479
C	1.699100	2.099363	0.404307
C	3.701446	-0.539046	-0.416381
H	-3.258401	-1.262532	-1.148643
H	-0.778440	-0.819485	1.589631
H	-4.627710	-1.662698	0.846772
H	-3.786636	-0.389845	1.716959
H	-2.407646	-2.363483	2.205176
H	-2.605943	-2.945647	0.561132
H	-3.654117	1.274092	-1.617020
H	-2.157487	1.238182	1.477116
H	-2.101285	2.053406	-0.083578
H	-0.623152	-2.532422	-0.920678
H	-0.150680	-3.068745	0.671892
H	-0.356709	0.419997	-1.416190
H	-5.590523	0.906652	0.722859
H	-5.490291	2.278901	-0.368003
H	-4.200135	1.979607	0.779128
H	-4.883896	-0.580064	-2.655054
H	-6.004316	0.707507	-2.221846
H	-5.909001	-0.743750	-1.231017
H	-0.177401	1.748007	2.879418
H	1.103379	-1.575348	-2.285191
H	1.538702	-1.504337	1.970897
H	3.352489	-0.631434	-2.533823
H	3.786958	-0.565538	1.730393
H	2.614062	2.310755	-0.125234

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	1.735836
O2	C6	1.411342
O2	H35	0.968838
N3	C12	1.447570
N3	N4	1.337796
N3	C17	1.330871
N4	C22	1.309885
N5	C22	1.343616
N5	C17	1.313750
C6	C8	1.569376
C6	C7	1.543658
C6	C12	1.534619
C7	C11	1.538082
C7	C9	1.522432
C7	H24	1.098851
C8	C10	1.541768
C8	C13	1.530692
C8	H25	1.094481
C9	C10	1.522121
C9	H27	1.093878
C9	H26	1.091179
C10	H29	1.094144
C10	H28	1.090557
C11	C14	1.527319
C11	C15	1.527163
C11	H30	1.095931
C12	H32	1.090638
C12	H31	1.088692
C13	C16	1.503751
C13	H34	1.094489
C13	H33	1.091765
C14	H36	1.091773
C14	H37	1.091408
C14	H38	1.089597
C15	H41	1.092813
C15	H40	1.091504
C15	H39	1.091243
C16	C19	1.393212
C16	C18	1.391699
C17	H42	1.078505
C18	C20	1.387675
C18	H43	1.082709
C19	C21	1.384817
C19	H44	1.083358
C20	C23	1.383647
C20	H45	1.081503
C21	C23	1.385144
C21	H46	1.081125
C22	H47	1.078080

Solvation input


CPCM Dielectric	-0.02953066Eh
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	-1400.15925276	Eh
Nuclear Repulsion	2213.54025418	Eh
Electronic Energy	-3613.69950693	Eh
One Electron Energy	-6311.53239096	Eh
Two Electron Energy	2697.83288402	Eh
Potential Energy	-2795.43215095	Eh
Kinetic Energy	1395.27289819	Eh
Virial Ratio	2.00350208
Dispersion correction	-0.030498993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.65848	48.26431	-2.39417
y	-5.62829	5.06351	-0.56478
z	1.49764	-0.26239	1.23526
μ [Debye]			6.99659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15925276	Eh
CPCM Dielectric	-0.02953066	Eh
Nuclear Repulsion	2213.54025418	Eh
Dispersion correction	-0.030498993	Eh

Report data

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