ipconazole_RSR_CONF104_gas

Title:	ipconazole_RSR_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208284
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_CONF104_gas
Cl	5.484000	0.546320	0.684633
O	-1.960469	1.413208	1.253939
N	-0.251357	-1.681499	0.137749
N	-1.004975	-2.768971	-0.059455
N	0.960606	-2.988088	-1.110756
C	-1.700806	0.395084	0.308581
C	-3.003740	-0.267670	-0.206772
C	-1.144775	1.099890	-0.946661
C	-3.529755	0.684057	-1.303141
C	-2.395470	1.656687	-1.629962
C	-4.104102	-0.601813	0.816275
C	-0.696917	-0.583144	0.960470
C	-0.120674	2.225630	-0.741327
C	-5.252024	-1.315277	0.100203
C	-3.660553	-1.468217	1.996022
C	1.279183	1.818147	-0.379764
C	0.922905	-1.835152	-0.491198
C	1.741202	1.889944	0.931366
C	2.161077	1.362884	-1.356145
C	3.027909	1.498297	1.268430
C	3.453103	0.971694	-1.040814
C	-0.241380	-3.520251	-0.815578
C	3.878875	1.036343	0.276987
H	-2.714723	-1.212260	-0.674864
H	-0.707261	0.328042	-1.591324
H	-4.411844	1.227189	-0.956922
H	-3.842940	0.120856	-2.182706
H	-2.239291	1.782169	-2.702345
H	-2.615012	2.647728	-1.226865
H	-4.507419	0.343108	1.206829
H	-1.120840	-1.010420	1.866860
H	0.189788	-0.029308	1.261920
H	-0.507133	2.925507	0.001102
H	-0.077186	2.783067	-1.681659
H	-2.576027	1.084540	1.914041
H	-5.658621	-0.729876	-0.723834
H	-4.913529	-2.271144	-0.305618
H	-6.072225	-1.521226	0.789167
H	-4.527397	-1.788031	2.576161
H	-3.002446	-0.949310	2.696010
H	-3.138361	-2.361719	1.651639
H	1.706398	-1.093249	-0.463969
H	1.078100	2.253680	1.707656
H	1.836032	1.309742	-2.388642
H	3.368202	1.557673	2.293215
H	4.123219	0.619049	-1.812755
H	-0.562706	-4.490358	-1.161385

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	1.727056
O2	C6	1.413401
O2	H35	0.960557
N3	C12	1.442837
N3	C17	1.340923
N3	N4	1.337694
N4	C22	1.311191
N5	C22	1.347256
N5	C17	1.309402
C6	C7	1.549990
C6	C12	1.545860
C6	C8	1.543229
C7	C9	1.544183
C7	C11	1.539179
C7	H24	1.093111
C8	C13	1.535655
C8	C10	1.530085
C8	H25	1.096703
C9	C10	1.529517
C9	H26	1.092218
C9	H27	1.090374
C10	H29	1.092176
C10	H28	1.090937
C11	C14	1.529547
C11	C15	1.529443
C11	H30	1.099124
C12	H32	1.088050
C12	H31	1.088034
C13	C16	1.502122
C13	H34	1.094007
C13	H33	1.091045
C14	H37	1.092223
C14	H38	1.090787
C14	H36	1.089519
C15	H40	1.091949
C15	H39	1.090991
C15	H41	1.090702
C16	C19	1.392236
C16	C18	1.392005
C17	H42	1.079362
C18	C20	1.386584
C18	H43	1.083805
C19	C21	1.386288
C19	H44	1.083757
C20	C23	1.385822
C20	H45	1.081438
C21	C23	1.386384
C21	H46	1.081345
C22	H47	1.078861

Total SCF energy

	Value	Units
Total Energy	-1400.13972761	Eh
Nuclear Repulsion	2177.84951085	Eh
Electronic Energy	-3577.98923847	Eh
One Electron Energy	-6239.72170623	Eh
Two Electron Energy	2661.73246776	Eh
Potential Energy	-2795.39239466	Eh
Kinetic Energy	1395.25266704	Eh
Virial Ratio	2.00350263
Dispersion correction	-0.029034323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.07148	44.92739	-1.14408
y	0.68127	0.14063	0.82190
z	-1.00445	1.30026	0.29581
μ [Debye]			3.65874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13972761	Eh
Final Single Point Energy	-1400.16876194
Nuclear Repulsion	2177.84951085	Eh
Dispersion correction	-0.029034323	Eh

Report data

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