pyribencarb_CONF361_gas

Title:	pyribencarb_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/229296
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClN3O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyribencarb_CONF361_gas
Cl	-4.919603	0.875125	-0.658912
O	2.210711	-2.368093	0.889442
O	-2.575200	3.643892	2.718332
O	-0.702971	2.741250	1.849090
N	-2.615289	2.905943	0.630549
N	1.113484	-1.640602	0.549283
N	4.616244	-0.393425	-0.926090
C	-2.247202	0.631519	-0.246401
C	-1.199117	-1.495900	0.300900
C	-1.127499	-0.121072	0.065289
C	-2.126256	2.117381	-0.474018
C	-3.476625	-0.022395	-0.306380
C	-2.443628	-2.112230	0.217294
C	0.012552	-2.273828	0.637281
C	-3.581611	-1.381255	-0.084625
C	-0.133400	-3.707675	1.049141
C	3.784969	-1.405909	-0.710674
C	3.368054	-1.581516	0.726167
C	5.076920	-0.176266	-2.150292
C	3.367969	-2.263401	-1.717534
C	4.706486	-0.981889	-3.225514
C	3.842646	-2.036607	-3.000118
C	-1.860804	3.060499	1.746078
C	6.014804	0.978453	-2.340125
C	-1.882832	3.903444	3.926715
H	-0.170970	0.377696	0.140883
H	-1.082834	2.372450	-0.650312
H	-2.677812	2.411751	-1.367096
H	-2.549145	-3.175208	0.385213
H	-4.544175	-1.869605	-0.144464
H	-3.605574	3.069977	0.694795
H	-0.847820	-3.799689	1.867982
H	-0.512295	-4.308972	0.220265
H	0.807164	-4.141241	1.372566
H	3.246927	-0.599314	1.189132
H	4.154037	-2.110690	1.270733
H	2.693484	-3.082002	-1.511278
H	5.090597	-0.779251	-4.217001
H	3.539059	-2.679482	-3.816356
H	6.989212	0.641206	-2.697531
H	5.629473	1.684843	-3.077001
H	6.158236	1.506131	-1.400487
H	-1.506089	2.988476	4.383764
H	-1.045685	4.585704	3.776957
H	-2.607186	4.366104	4.592358

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	C12	1.735513
O2	C18	1.408831
O2	N6	1.359727
O3	C25	1.416662
O3	C23	1.340144
O4	C23	1.205450
N5	C11	1.442585
N5	C23	1.355559
N5	H31	1.005833
N6	C14	1.273095
N7	C17	1.327609
N7	C19	1.325915
C8	C11	1.508053
C8	C12	1.393801
C8	C10	1.384658
C9	C14	1.478670
C9	C10	1.396708
C9	C13	1.391280
C10	H26	1.081403
C11	H28	1.090163
C11	H27	1.088517
C12	C15	1.380832
C13	C15	1.385816
C13	H29	1.081320
C14	C16	1.498949
C15	H30	1.081016
C16	H33	1.091858
C16	H32	1.090579
C16	H34	1.085009
C17	C18	1.506376
C17	C20	1.386704
C18	H36	1.092862
C18	H35	1.092579
C19	C24	1.499680
C19	C21	1.393683
C20	C22	1.386281
C20	H37	1.080546
C21	C22	1.381830
C21	H38	1.082428
C22	H39	1.082450
C24	H40	1.091305
C24	H41	1.091079
C24	H42	1.087169
C25	H44	1.090285
C25	H43	1.089952
C25	H45	1.087117

Total SCF energy

	Value	Units
Total Energy	-1548.17185566	Eh
Nuclear Repulsion	2229.55496826	Eh
Electronic Energy	-3777.72682392	Eh
One Electron Energy	-6547.83310337	Eh
Two Electron Energy	2770.10627945	Eh
Potential Energy	-3091.11645925	Eh
Kinetic Energy	1542.94460360	Eh
Virial Ratio	2.00338784
Dispersion correction	-0.019522710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.15245	-23.58565	-0.43320
y	-3.41829	2.68712	-0.73117
z	1.84856	-2.24103	-0.39246
μ [Debye]			2.37940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1548.17185566	Eh
Nuclear Repulsion	2229.55496826	Eh
Dispersion correction	-0.019522710	Eh

Report data

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