ipconazole_RSR_CONF17_gas

Title:	ipconazole_RSR_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208261
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_CONF17_gas
Cl	5.358553	2.986158	-1.012764
O	-2.011563	-0.894185	1.614322
N	-0.786054	-2.850286	-0.244418
N	-0.379605	-3.091765	1.005692
N	1.062488	-3.978406	-0.453828
C	-1.941021	-0.704572	0.228526
C	-3.164062	0.161290	-0.205299
C	-0.670149	0.105689	-0.223686
C	-2.580750	1.563963	-0.377499
C	-1.222255	1.303901	-1.002967
C	-4.406356	0.098562	0.692136
C	-1.970463	-2.057655	-0.504555
C	0.221625	0.532031	0.950758
C	-5.475016	1.064641	0.180811
C	-5.002928	-1.302507	0.792813
C	1.505878	1.154072	0.480222
C	0.089288	-3.385206	-1.101986
C	2.521289	0.360521	-0.049264
C	1.717827	2.526697	0.540889
C	3.704648	0.912723	-0.509002
C	2.895860	3.099690	0.084600
C	0.732931	-3.768667	0.832381
C	3.884031	2.285939	-0.441073
H	-3.471318	-0.178330	-1.206557
H	-0.046721	-0.503342	-0.886307
H	-2.475744	2.049829	0.598615
H	-3.206802	2.210727	-0.992396
H	-1.352639	1.042085	-2.057106
H	-0.553954	2.165834	-0.982685
H	-4.117210	0.416554	1.697441
H	-2.009837	-1.895206	-1.582367
H	-2.852523	-2.634279	-0.221570
H	0.464136	-0.336986	1.565727
H	-0.314986	1.225291	1.602110
H	-1.397237	-1.599729	1.865140
H	-5.762116	0.831556	-0.847945
H	-6.376296	0.998068	0.791915
H	-5.146841	2.103535	0.205951
H	-4.332203	-1.999598	1.290942
H	-5.250325	-1.700482	-0.195462
H	-5.928996	-1.284145	1.369681
H	-0.021395	-3.321772	-2.173736
H	2.391536	-0.715279	-0.098421
H	0.950658	3.167641	0.958904
H	4.484380	0.281399	-0.912248
H	3.043424	4.169362	0.141211
H	1.319641	-4.123805	1.664802

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	1.729553
O2	C6	1.400486
O2	H35	0.968555
N3	C12	1.448710
N3	C17	1.337081
N3	N4	1.336521
N4	C22	1.313762
N5	C22	1.344222
N5	C17	1.311150
C6	C8	1.573574
C6	C7	1.560048
C6	C12	1.539191
C7	C11	1.533825
C7	C9	1.528855
C7	H24	1.101029
C8	C13	1.535040
C8	C10	1.532257
C8	H25	1.094828
C9	C10	1.518009
C9	H26	1.095395
C9	H27	1.090112
C10	H28	1.093964
C10	H29	1.090856
C11	C14	1.528658
C11	C15	1.526115
C11	H30	1.093326
C12	H32	1.091149
C12	H31	1.090696
C13	C16	1.502546
C13	H34	1.092163
C13	H33	1.091874
C14	H36	1.093204
C14	H37	1.090956
C14	H38	1.089785
C15	H40	1.093744
C15	H41	1.091199
C15	H39	1.088090
C16	C18	1.393247
C16	C19	1.390217
C17	H42	1.079316
C18	C20	1.384422
C18	H43	1.084711
C19	C21	1.387185
C19	H44	1.083556
C20	C23	1.386548
C20	H45	1.081277
C21	C23	1.383837
C21	H46	1.081285
C22	H47	1.078553

Total SCF energy

	Value	Units
Total Energy	-1400.14416079	Eh
Nuclear Repulsion	2117.31395437	Eh
Electronic Energy	-3517.45811515	Eh
One Electron Energy	-6118.64684228	Eh
Two Electron Energy	2601.18872713	Eh
Potential Energy	-2795.39345621	Eh
Kinetic Energy	1395.24929543	Eh
Virial Ratio	2.00350824
Dispersion correction	-0.026878218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.84783	45.61581	-1.23201
y	-3.75741	3.65300	-0.10441
z	2.86573	-3.39547	-0.52974
μ [Debye]			3.41906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14416079	Eh
Final Single Point Energy	-1400.171039
Nuclear Repulsion	2117.31395437	Eh
Dispersion correction	-0.026878218	Eh

Report data

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