ipconazole_RRR_CONF55_gas

Title:	ipconazole_RRR_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208452
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_CONF55_gas
Cl	6.717703	-0.411330	0.046646
O	-1.624181	0.225383	-1.665435
N	-3.441406	1.516079	0.295748
N	-4.075782	1.373755	-0.871761
N	-5.556692	1.679935	0.774650
C	-1.470158	0.119944	-0.281752
C	-2.098720	-1.116442	0.425910
C	0.023683	-0.049368	0.025179
C	-1.323704	-1.129672	1.762531
C	0.059409	-0.501060	1.484899
C	-2.002786	-2.473586	-0.306302
C	-2.000661	1.416079	0.373867
C	0.912975	1.149500	-0.301431
C	-2.702829	-3.553385	0.524382
C	-2.628625	-2.492471	-1.702476
C	2.371037	0.794117	-0.215627
C	-4.342207	1.693983	1.267557
C	3.137794	1.118329	0.897435
C	2.983843	0.088723	-1.248020
C	4.472400	0.751983	0.988323
C	4.315088	-0.285097	-1.176953
C	-5.341434	1.477848	-0.536719
C	5.054019	0.049099	-0.052716
H	-3.167120	-0.951093	0.608851
H	0.354131	-0.879551	-0.609930
H	-1.226861	-2.134089	2.169252
H	-1.860935	-0.561513	2.525091
H	0.243703	0.348404	2.148818
H	0.874889	-1.200157	1.666635
H	-0.946545	-2.754452	-0.399674
H	-1.566106	2.280406	-0.132119
H	-1.736709	1.483387	1.429410
H	0.705110	1.976920	0.383985
H	0.679529	1.504356	-1.308440
H	-2.540431	0.474214	-1.856512
H	-3.770577	-3.337713	0.610898
H	-2.606518	-4.527136	0.042871
H	-2.307769	-3.658349	1.533990
H	-3.636233	-2.069000	-1.684410
H	-2.721033	-3.521757	-2.053498
H	-2.046408	-1.944985	-2.435611
H	-4.072405	1.830023	2.303706
H	2.690958	1.673015	1.713884
H	2.410433	-0.170832	-2.130349
H	5.054976	1.014232	1.860667
H	4.776782	-0.828150	-1.990068
H	-6.131349	1.406618	-1.267658

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	1.729078
O2	C6	1.396216
O2	H35	0.968474
N3	C12	1.446322
N3	C17	1.336976
N3	N4	1.336326
N4	C22	1.313379
N5	C22	1.344196
N5	C17	1.310774
C6	C7	1.557089
C6	C12	1.546362
C6	C8	1.534417
C7	C9	1.545115
C7	C11	1.545049
C7	H24	1.096488
C8	C10	1.528425
C8	C13	1.528005
C8	H25	1.096250
C9	C10	1.544420
C9	H27	1.092209
C9	H26	1.087959
C10	H28	1.093774
C10	H29	1.089391
C11	C14	1.531686
C11	C15	1.530141
C11	H30	1.096927
C12	H31	1.091751
C12	H32	1.090125
C13	C16	1.503198
C13	H33	1.094361
C13	H34	1.092926
C14	H36	1.092742
C14	H37	1.090559
C14	H38	1.089219
C15	H39	1.093128
C15	H40	1.091414
C15	H41	1.084530
C16	C19	1.392461
C16	C18	1.389941
C17	H42	1.079308
C18	C20	1.386955
C18	H43	1.083480
C19	C21	1.384560
C19	H44	1.083823
C20	C23	1.384229
C20	H45	1.081274
C21	C23	1.386223
C21	H46	1.081307
C22	H47	1.078569

Total SCF energy

	Value	Units
Total Energy	-1400.13994886	Eh
Nuclear Repulsion	2091.64198282	Eh
Electronic Energy	-3491.78193168	Eh
One Electron Energy	-6067.12272330	Eh
Two Electron Energy	2575.34079162	Eh
Potential Energy	-2795.38496818	Eh
Kinetic Energy	1395.24501932	Eh
Virial Ratio	2.00350829
Dispersion correction	-0.026271912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.22372	30.06639	-0.15733
y	-13.26022	13.40298	0.14276
z	2.58949	-1.91106	0.67844
μ [Debye]			1.80702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13994886	Eh
Final Single Point Energy	-1400.16622078
Nuclear Repulsion	2091.64198282	Eh
Dispersion correction	-0.026271912	Eh

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