ipconazole_RRR_CONF26_gas

Title:	ipconazole_RRR_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208467
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_RRR_CONF26_gas
Cl	3.975110	3.230189	1.319379
O	-2.608889	-0.825781	-1.276059
N	-0.973799	1.220271	0.110865
N	-1.413729	1.656610	-1.073926
N	-0.249945	3.265306	-0.049274
C	-1.510907	-1.153444	-0.461798
C	-1.784808	-2.535189	0.159423
C	-0.296928	-1.447540	-1.381594
C	-1.643709	-3.489596	-1.036725
C	-0.747891	-2.757926	-2.056819
C	-3.030718	-2.728577	1.040321
C	-1.326428	-0.090407	0.623317
C	1.067628	-1.641854	-0.702606
C	-4.381213	-2.556725	0.350140
C	-2.963019	-4.101905	1.709989
C	1.762590	-0.410922	-0.187600
C	-0.284289	2.196403	0.709167
C	2.042407	0.661535	-1.031828
C	2.195671	-0.328717	1.131209
C	2.717588	1.780810	-0.578542
C	2.880061	0.782536	1.603685
C	-0.951131	2.884154	-1.130012
C	3.136071	1.835316	0.742414
H	-0.937880	-2.727851	0.830273
H	-0.197747	-0.649994	-2.123870
H	-2.615430	-3.713181	-1.476629
H	-1.215402	-4.443401	-0.727199
H	0.108380	-3.362513	-2.360603
H	-1.310228	-2.537977	-2.962636
H	-2.977577	-1.985188	1.845410
H	-0.549097	-0.380467	1.330199
H	-2.262671	-0.001736	1.180571
H	1.725400	-2.100827	-1.447493
H	0.996292	-2.380980	0.100284
H	-2.440402	0.056276	-1.640486
H	-4.490842	-3.232099	-0.499355
H	-5.183990	-2.792502	1.051304
H	-4.537407	-1.546028	-0.014093
H	-2.020924	-4.250219	2.241803
H	-3.060208	-4.907236	0.979398
H	-3.770628	-4.222567	2.433214
H	0.184211	2.080351	1.673994
H	1.723870	0.629957	-2.066539
H	2.006843	-1.154688	1.807575
H	2.909866	2.611193	-1.242983
H	3.214948	0.825018	2.631228
H	-1.131619	3.522155	-1.980899

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	1.727005
O2	C6	1.405684
O2	H35	0.969133
N3	C12	1.450804
N3	N4	1.337034
N3	C17	1.336497
N4	C22	1.313014
N5	C22	1.343478
N5	C17	1.311093
C6	C8	1.551213
C6	C7	1.539531
C6	C12	1.530214
C7	C11	1.538074
C7	C9	1.536741
C7	H24	1.097472
C8	C10	1.541560
C8	C13	1.536488
C8	H25	1.094025
C9	C10	1.542214
C9	H27	1.090411
C9	H26	1.089838
C10	H28	1.091334
C10	H29	1.088625
C11	C15	1.529401
C11	C14	1.526342
C11	H30	1.097096
C12	H32	1.093136
C12	H31	1.089982
C13	C16	1.504459
C13	H33	1.094613
C13	H34	1.093631
C14	H37	1.091638
C14	H36	1.090775
C14	H38	1.085620
C15	H39	1.091955
C15	H40	1.091681
C15	H41	1.090801
C16	C18	1.393263
C16	C19	1.390530
C17	H42	1.078819
C18	C20	1.383515
C18	H43	1.083093
C19	C21	1.387986
C19	H44	1.084138
C20	C23	1.386731
C20	H45	1.080735
C21	C23	1.384079
C21	H46	1.081572
C22	H47	1.078717

Total SCF energy

	Value	Units
Total Energy	-1400.13845097	Eh
Nuclear Repulsion	2214.40234753	Eh
Electronic Energy	-3614.54079850	Eh
One Electron Energy	-6313.01674609	Eh
Two Electron Energy	2698.47594758	Eh
Potential Energy	-2795.40109876	Eh
Kinetic Energy	1395.26264779	Eh
Virial Ratio	2.00349454
Dispersion correction	-0.030444769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.54404	29.63142	0.08738
y	-38.26811	37.19227	-1.07584
z	-2.57164	2.87235	0.30071
μ [Debye]			2.84806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13845097	Eh
Final Single Point Energy	-1400.16889574
Nuclear Repulsion	2214.40234753	Eh
Dispersion correction	-0.030444769	Eh

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