ipconazole_RSR_CONF108_gas

Title:	ipconazole_RSR_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436604
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF108_gas
Cl	5.514985	0.500112	0.516667
O	-2.016138	1.421952	1.289337
N	-0.248896	-1.650529	0.204928
N	-0.996258	-2.733284	-0.037053
N	1.023921	-2.961696	-0.977125
C	-1.729671	0.408973	0.346063
C	-3.017914	-0.259514	-0.197622
C	-1.158548	1.123141	-0.896829
C	-3.533039	0.702357	-1.291654
C	-2.402787	1.690561	-1.581531
C	-4.133279	-0.615694	0.801390
C	-0.727622	-0.557396	1.016156
C	-0.127583	2.238500	-0.670885
C	-5.257335	-1.338033	0.057218
C	-3.702438	-1.484276	1.983818
C	1.280029	1.811554	-0.365583
C	0.958227	-1.809961	-0.357417
C	2.118631	1.357901	-1.380683
C	1.794113	1.864817	0.926703
C	3.418811	0.954165	-1.121385
C	3.090186	1.459691	1.208377
C	-0.196482	-3.486599	-0.752631
C	3.897591	1.002730	0.179136
H	-2.711641	-1.195450	-0.672125
H	-0.721354	0.354404	-1.545588
H	-4.428418	1.230435	-0.956837
H	-3.820979	0.148169	-2.185190
H	-2.234522	1.843489	-2.648610
H	-2.632713	2.670026	-1.156542
H	-4.556428	0.320705	1.190862
H	-1.162979	-0.988317	1.915889
H	0.146115	0.009040	1.333008
H	-0.491633	2.909123	0.108871
H	-0.104758	2.834583	-1.588439
H	-2.634014	1.082358	1.941754
H	-5.653257	-0.752134	-0.771605
H	-4.899884	-2.287301	-0.347245
H	-6.089636	-1.557356	0.727268
H	-3.161836	-2.368884	1.644930
H	-4.576836	-1.818923	2.544091
H	-3.065748	-0.961324	2.700531
H	1.744319	-1.074254	-0.283342
H	1.751918	1.317267	-2.399670
H	1.167224	2.228767	1.732513
H	4.054654	0.604031	-1.922809
H	3.471644	1.506245	2.219122
H	-0.503939	-4.453873	-1.118207

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	1.726996
O2	C6	1.413491
O2	H35	0.960595
N3	N4	1.337708
N3	C17	1.341192
N3	C12	1.442986
N4	C22	1.311174
N5	C17	1.309522
N5	C22	1.347332
C6	C7	1.549851
C6	C8	1.543048
C6	C12	1.544991
C7	C9	1.545139
C7	C11	1.539132
C7	H24	1.093130
C8	C10	1.529351
C8	C13	1.535567
C8	H25	1.096806
C9	H26	1.092095
C9	H27	1.090156
C9	C10	1.529067
C10	H29	1.092169
C10	H28	1.091035
C11	C15	1.529116
C11	C14	1.529401
C11	H30	1.098902
C12	H32	1.088421
C12	H31	1.088461
C13	H33	1.091003
C13	C16	1.502286
C13	H34	1.094414
C14	H37	1.092003
C14	H36	1.089486
C14	H38	1.090777
C15	H39	1.090700
C15	H40	1.091085
C15	H41	1.092030
C16	C18	1.392653
C16	C19	1.391805
C17	H42	1.079209
C18	C20	1.385895
C18	H43	1.083727
C19	C21	1.386821
C19	H44	1.083872
C20	C23	1.386702
C20	H45	1.081282
C21	H46	1.081334
C21	C23	1.385660
C22	H47	1.078793

Total SCF energy

	Value	Units
Total Energy	-1400.13977282	Eh
Nuclear Repulsion	2177.84903879	Eh
Electronic Energy	-3577.98881161	Eh
One Electron Energy	-6239.73883719	Eh
Two Electron Energy	2661.75002558	Eh
Potential Energy	-2795.38904426	Eh
Kinetic Energy	1395.24927145	Eh
Virial Ratio	2.00350511
Dispersion correction	-0.029043324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.35363	45.20319	-1.15044
y	0.81016	0.00895	0.81912
z	-0.42809	0.73267	0.30458
μ [Debye]			3.67219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13977282	Eh
Final Single Point Energy	-1400.16881614
Nuclear Repulsion	2177.84903879	Eh
Dispersion correction	-0.029043324	Eh

Report data

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