ipconazole_RSS_CONF52_water

Title:	ipconazole_RSS_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207987
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF52_water
Cl	5.404167	-2.875443	0.704012
O	-2.058862	1.092148	-1.762024
N	-0.988837	2.475696	0.633606
N	-0.604720	3.187774	-0.432728
N	0.903519	3.379226	1.210913
C	-2.028716	0.521732	-0.469358
C	-3.174215	-0.517931	-0.394408
C	-0.729517	-0.317351	-0.181998
C	-2.617405	-1.630565	0.487373
C	-1.192989	-1.768676	-0.025513
C	-4.626835	-0.107837	-0.101355
C	-2.162773	1.627459	0.588008
C	0.392341	-0.135207	-1.206064
C	-5.171108	0.911567	-1.097945
C	-4.946208	0.317343	1.331940
C	1.653681	-0.816681	-0.757060
C	-0.076587	2.591879	1.595646
C	2.001287	-2.082269	-1.219716
C	2.494950	-0.202895	0.168984
C	3.149657	-2.723739	-0.776790
C	3.646595	-0.825278	0.624310
C	0.532936	3.706024	-0.038739
C	3.963608	-2.086909	0.145106
H	-3.200539	-0.938479	-1.408351
H	-0.334301	-0.009330	0.792500
H	-3.199794	-2.549596	0.403401
H	-2.612505	-1.345971	1.544054
H	-0.542586	-2.342095	0.635649
H	-1.199010	-2.276405	-0.995391
H	-5.190253	-1.033123	-0.269254
H	-2.276946	1.200935	1.582824
H	-3.026792	2.260123	0.389808
H	0.605512	0.925757	-1.359765
H	0.080740	-0.537145	-2.172555
H	-1.478951	1.867482	-1.776195
H	-6.246199	1.040263	-0.959442
H	-5.010322	0.592369	-2.128628
H	-4.713862	1.895123	-0.982724
H	-4.513212	-0.353914	2.074384
H	-6.026844	0.305015	1.484534
H	-4.611953	1.328753	1.563249
H	-0.170281	2.105108	2.553478
H	1.369883	-2.581885	-1.944072
H	2.255633	0.786541	0.542277
H	3.402822	-3.706352	-1.150926
H	4.287351	-0.329068	1.340357
H	1.112245	4.351277	-0.679897

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	1.734754
O2	C6	1.413248
O2	H35	0.968318
N3	C12	1.449038
N3	N4	1.338532
N3	C17	1.330872
N4	C22	1.310752
N5	C22	1.343785
N5	C17	1.314740
C6	C8	1.573072
C6	C7	1.548769
C6	C12	1.535782
C7	C11	1.537583
C7	C9	1.524969
C7	H24	1.098014
C8	C10	1.531548
C8	C13	1.529854
C8	H25	1.095773
C9	C10	1.520226
C9	H27	1.094346
C9	H26	1.091259
C10	H29	1.094755
C10	H28	1.090398
C11	C15	1.528761
C11	C14	1.525978
C11	H30	1.096259
C12	H32	1.089071
C12	H31	1.088401
C13	C16	1.502328
C13	H33	1.093028
C13	H34	1.092133
C14	H36	1.091589
C14	H37	1.090893
C14	H38	1.090748
C15	H40	1.091426
C15	H39	1.090548
C15	H41	1.090037
C16	C19	1.393565
C16	C18	1.391615
C17	H42	1.078502
C18	C20	1.387956
C18	H43	1.083041
C19	C21	1.385990
C19	H44	1.084253
C20	C23	1.384905
C20	H45	1.081480
C21	C23	1.386307
C21	H46	1.081442
C22	H47	1.078441

Solvation input


CPCM Dielectric	-0.02899154Eh
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	-1400.15750668	Eh
Nuclear Repulsion	2135.06869425	Eh
Electronic Energy	-3535.22620093	Eh
One Electron Energy	-6154.05914051	Eh
Two Electron Energy	2618.83293958	Eh
Potential Energy	-2795.41549449	Eh
Kinetic Energy	1395.25798781	Eh
Virial Ratio	2.00351155
Dispersion correction	-0.028032834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.01804	44.19932	-1.81871
y	4.51860	-4.92734	-0.40874
z	-1.80603	2.69143	0.88540
μ [Debye]			5.24542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15750668	Eh
CPCM Dielectric	-0.02899154	Eh
Nuclear Repulsion	2135.06869425	Eh
Dispersion correction	-0.028032834	Eh

Report data

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