ipconazole_RSR_CONF48_gas

Title:	ipconazole_RSR_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208240
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_CONF48_gas
Cl	5.076807	3.266041	-0.534867
O	-2.086800	-1.455822	1.364777
N	-0.646591	-2.780552	-0.872312
N	-0.286186	-3.394373	0.259479
N	1.365210	-3.520326	-1.243190
C	-1.997724	-0.925117	0.072281
C	-3.274928	-0.087928	-0.265159
C	-0.790873	0.063505	-0.102902
C	-2.702004	1.080733	-1.072990
C	-1.424825	1.433946	-0.331059
C	-4.094887	0.322563	0.981503
C	-1.902196	-2.067631	-0.954131
C	0.246694	0.025628	1.019982
C	-4.933440	1.578609	0.753602
C	-5.021921	-0.816737	1.404030
C	1.461785	0.835074	0.665084
C	0.353877	-2.861609	-1.755699
C	1.611590	2.151372	1.087190
C	2.461291	0.286855	-0.135074
C	2.716517	2.906068	0.723238
C	3.572370	1.024553	-0.509085
C	0.925810	-3.824325	-0.008653
C	3.692065	2.335957	-0.077002
H	-3.951306	-0.677241	-0.898762
H	-0.266714	-0.192367	-1.032986
H	-3.393981	1.911792	-1.195712
H	-2.451878	0.746673	-2.086253
H	-0.771108	2.113754	-0.878114
H	-1.662609	1.914360	0.624069
H	-3.414261	0.530858	1.811202
H	-1.984287	-1.676668	-1.969055
H	-2.718978	-2.775954	-0.799965
H	0.559384	-1.002333	1.217227
H	-0.200145	0.394950	1.945443
H	-1.451786	-2.180184	1.454672
H	-5.579619	1.756160	1.614727
H	-4.326794	2.475100	0.623159
H	-5.580631	1.482046	-0.121632
H	-5.540945	-0.572865	2.332398
H	-4.483730	-1.747752	1.562805
H	-5.786117	-0.990671	0.641261
H	0.302073	-2.437549	-2.746924
H	0.853947	2.600808	1.717814
H	2.379093	-0.742703	-0.467087
H	2.819370	3.927475	1.062960
H	4.342202	0.581393	-1.125707
H	1.507895	-4.375860	0.712713

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	1.729800
O2	C6	1.400046
O2	H35	0.967483
N3	C12	1.446200
N3	C17	1.337116
N3	N4	1.337019
N4	C22	1.313654
N5	C22	1.345202
N5	C17	1.311247
C6	C8	1.569889
C6	C7	1.563970
C6	C12	1.538826
C7	C11	1.547579
C7	C9	1.531862
C7	H24	1.098285
C8	C13	1.529329
C8	C10	1.527108
C8	H25	1.097848
C9	C10	1.518686
C9	H27	1.095838
C9	H26	1.088371
C10	H29	1.095266
C10	H28	1.090300
C11	C15	1.528374
C11	C14	1.527338
C11	H30	1.093178
C12	H32	1.092072
C12	H31	1.090716
C13	C16	1.502532
C13	H33	1.092421
C13	H34	1.092036
C14	H38	1.092802
C14	H36	1.091150
C14	H37	1.090289
C15	H41	1.093648
C15	H39	1.091204
C15	H40	1.087036
C16	C19	1.392770
C16	C18	1.390416
C17	H42	1.079369
C18	C20	1.386683
C18	H43	1.083375
C19	C21	1.385128
C19	H44	1.084887
C20	C23	1.384595
C20	H45	1.081324
C21	C23	1.385930
C21	H46	1.081321
C22	H47	1.078602

Total SCF energy

	Value	Units
Total Energy	-1400.14161815	Eh
Nuclear Repulsion	2132.01929157	Eh
Electronic Energy	-3532.16090973	Eh
One Electron Energy	-6148.00336915	Eh
Two Electron Energy	2615.84245942	Eh
Potential Energy	-2795.38451101	Eh
Kinetic Energy	1395.24289286	Eh
Virial Ratio	2.00351102
Dispersion correction	-0.027541074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.26216	44.08084	-1.18133
y	-3.41959	3.35163	-0.06796
z	4.55111	-5.10112	-0.55001
μ [Debye]			3.31668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14161815	Eh
Final Single Point Energy	-1400.16915923
Nuclear Repulsion	2132.01929157	Eh
Dispersion correction	-0.027541074	Eh

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