ipconazole_RSR_CONF14_gas

Title:	ipconazole_RSR_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208271
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_CONF14_gas
Cl	4.963959	0.273194	1.189857
O	-1.381837	0.080418	1.018323
N	-0.194178	-1.952892	-0.704556
N	0.559468	-1.833100	0.393990
N	1.807966	-2.540399	-1.319432
C	-1.871907	-0.161986	-0.267290
C	-3.415626	0.081687	-0.294441
C	-1.287132	0.807571	-1.356210
C	-3.600689	1.387913	-1.064338
C	-2.515697	1.310953	-2.123850
C	-4.224787	-0.015909	1.011188
C	-1.601235	-1.623136	-0.676044
C	-0.472783	1.970080	-0.772775
C	-4.112989	-1.384728	1.677783
C	-3.999517	1.099974	2.029673
C	0.890473	1.575293	-0.271313
C	0.571291	-2.373851	-1.718140
C	1.243005	1.696099	1.068760
C	1.845430	1.077029	-1.152811
C	2.494934	1.313361	1.523870
C	3.100381	0.685044	-0.718220
C	1.752006	-2.191276	-0.021255
C	3.415204	0.800975	0.625259
H	-3.834195	-0.701999	-0.943457
H	-0.625998	0.264624	-2.039447
H	-3.437677	2.255951	-0.421025
H	-4.606367	1.482444	-1.477869
H	-2.805016	0.589837	-2.894756
H	-2.330582	2.257478	-2.634923
H	-5.266154	0.081326	0.677870
H	-1.993675	-1.807170	-1.677076
H	-2.105827	-2.306389	0.009529
H	-1.029518	2.472399	0.020105
H	-0.341817	2.709508	-1.568999
H	-0.531102	-0.371920	1.134296
H	-4.329550	-2.193580	0.975702
H	-3.120834	-1.549683	2.096378
H	-4.830385	-1.472095	2.495225
H	-3.008397	1.057082	2.472742
H	-4.731081	1.011606	2.834850
H	-4.133387	2.090380	1.593688
H	0.187836	-2.553324	-2.711127
H	0.521254	2.084355	1.776126
H	1.609904	0.981032	-2.206449
H	2.748545	1.405583	2.571037
H	3.819995	0.280089	-1.415908
H	2.607020	-2.194379	0.635991

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	1.730886
O2	C6	1.397043
O2	H35	0.970469
N3	C12	1.445462
N3	C17	1.338096
N3	N4	1.337586
N4	C22	1.312580
N5	C22	1.345467
N5	C17	1.309989
C6	C8	1.570907
C6	C7	1.563068
C6	C12	1.541202
C7	C11	1.539134
C7	C9	1.527487
C7	H24	1.100266
C8	C13	1.534597
C8	C10	1.533635
C8	H25	1.094853
C9	C10	1.518452
C9	H26	1.092664
C9	H27	1.091482
C10	H28	1.094536
C10	H29	1.091500
C11	C15	1.527499
C11	C14	1.526602
C11	H30	1.097725
C12	H32	1.091539
C12	H31	1.090845
C13	C16	1.505253
C13	H34	1.094476
C13	H33	1.091301
C14	H36	1.092730
C14	H38	1.091101
C14	H37	1.089405
C15	H40	1.091469
C15	H41	1.090371
C15	H39	1.086494
C16	C19	1.391851
C16	C18	1.390924
C17	H42	1.079477
C18	C20	1.385980
C18	H43	1.082605
C19	C21	1.384711
C19	H44	1.083901
C20	C23	1.384535
C20	H45	1.081380
C21	C23	1.384734
C21	H46	1.081019
C22	H47	1.078439

Total SCF energy

	Value	Units
Total Energy	-1400.13873757	Eh
Nuclear Repulsion	2234.49367921	Eh
Electronic Energy	-3634.63241678	Eh
One Electron Energy	-6353.46734280	Eh
Two Electron Energy	2718.83492602	Eh
Potential Energy	-2795.39858359	Eh
Kinetic Energy	1395.25984602	Eh
Virial Ratio	2.00349676
Dispersion correction	-0.031184476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.72009	44.17585	-1.54424
y	5.04581	-4.94945	0.09636
z	-2.55733	1.64913	-0.90820
μ [Debye]			4.56025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13873757	Eh
Final Single Point Energy	-1400.16992205
Nuclear Repulsion	2234.49367921	Eh
Dispersion correction	-0.031184476	Eh

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