ipconazole_RSR_CONF100_gas

Title:	ipconazole_RSR_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208287
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF100_gas
Cl	5.202801	3.259838	-0.894091
O	-2.044825	-1.146614	1.512863
N	-0.699098	-2.774208	-0.384843
N	0.400637	-2.661202	-1.137795
N	0.751655	-4.099325	0.545123
C	-1.962453	-0.708692	0.174369
C	-3.185217	0.133883	-0.254272
C	-0.761694	0.252034	-0.082571
C	-2.833351	1.525014	0.265941
C	-1.361238	1.679707	-0.113608
C	-4.587909	-0.401657	0.077829
C	-1.877999	-1.989428	-0.652631
C	0.396516	0.113731	0.912944
C	-5.042903	-0.175073	1.517575
C	-5.611422	0.202608	-0.883122
C	1.600403	0.903599	0.477630
C	-0.469714	-3.632024	0.617333
C	1.990858	2.062283	1.137313
C	2.353653	0.487542	-0.618522
C	3.094573	2.794540	0.724049
C	3.458401	1.204161	-1.044698
C	1.242104	-3.474185	-0.543014
C	3.822778	2.359065	-0.368553
H	-3.122929	0.194782	-1.350814
H	-0.362673	0.017860	-1.072667
H	-2.961801	1.579275	1.352136
H	-3.463219	2.310378	-0.153693
H	-1.275703	2.103541	-1.114996
H	-0.831423	2.364927	0.549718
H	-4.586780	-1.484146	-0.095913
H	-1.872407	-1.752112	-1.715205
H	-2.751721	-2.614388	-0.456767
H	0.679519	-0.933405	1.032366
H	0.089988	0.461921	1.904656
H	-1.936227	-0.400604	2.107752
H	-6.037078	-0.599803	1.665304
H	-4.381475	-0.643892	2.242121
H	-5.115890	0.888071	1.754736
H	-5.671032	1.287118	-0.770738
H	-6.609251	-0.196781	-0.696544
H	-5.362045	-0.008201	-1.924228
H	-1.210106	-3.878670	1.361285
H	1.430706	2.404410	1.999594
H	2.070660	-0.416832	-1.145213
H	3.385739	3.692988	1.250525
H	4.036127	0.866238	-1.893966
H	2.243915	-3.625924	-0.913424

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	1.729753
O2	C6	1.410719
O2	H35	0.960321
N3	C12	1.441318
N3	C17	1.338963
N3	N4	1.337581
N4	C22	1.312544
N5	C22	1.347361
N5	C17	1.309705
C6	C8	1.559113
C6	C7	1.545580
C6	C12	1.526875
C7	C11	1.537738
C7	C9	1.526328
C7	H24	1.099997
C8	C10	1.548763
C8	C13	1.533502
C8	H25	1.092861
C9	C10	1.528105
C9	H26	1.095109
C9	H27	1.090698
C10	H29	1.090977
C10	H28	1.090747
C11	C15	1.528444
C11	C14	1.526836
C11	H30	1.096344
C12	H32	1.091938
C12	H31	1.088767
C13	C16	1.504239
C13	H34	1.094846
C13	H33	1.091259
C14	H38	1.091718
C14	H36	1.091148
C14	H37	1.087311
C15	H39	1.091946
C15	H41	1.091115
C15	H40	1.090865
C16	C19	1.393570
C16	C18	1.389311
C17	H42	1.078183
C18	C20	1.387506
C18	H43	1.083674
C19	C21	1.384065
C19	H44	1.084150
C20	C23	1.383366
C20	H45	1.081279
C21	C23	1.386992
C21	H46	1.081303
C22	H47	1.078820

Total SCF energy

	Value	Units
Total Energy	-1400.14017819	Eh
Nuclear Repulsion	2116.48548218	Eh
Electronic Energy	-3516.62566037	Eh
One Electron Energy	-6116.95803946	Eh
Two Electron Energy	2600.33237910	Eh
Potential Energy	-2795.39082215	Eh
Kinetic Energy	1395.25064397	Eh
Virial Ratio	2.00350441
Dispersion correction	-0.027247196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.75188	45.89631	-1.85557
y	-3.27007	3.88933	0.61925
z	4.96058	-4.82883	0.13175
μ [Debye]			4.98346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14017819	Eh
Final Single Point Energy	-1400.16742538
Nuclear Repulsion	2116.48548218	Eh
Dispersion correction	-0.027247196	Eh

Report data

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