cyclopyrimorate_CONF46_gas

Title:	cyclopyrimorate_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375422
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF46_gas
Cl	-4.885078	0.283120	1.044500
O	0.415549	-1.020392	-0.481605
O	3.454298	4.196868	-1.532277
O	0.043386	1.433915	0.252473
O	-1.029439	3.404571	-0.046139
N	1.241499	3.273010	-0.080217
N	-1.771479	-1.594824	-0.132718
N	-3.004099	-1.284964	0.220799
C	1.269972	-2.372905	1.789324
C	1.179020	-3.146151	3.066830
C	0.039982	-2.272536	2.650067
C	1.209432	-3.050059	0.465925
C	0.739545	-2.357548	-0.644547
C	1.622719	-4.363053	0.275025
C	0.650453	-2.915679	-1.911805
C	1.550140	-4.952865	-0.976476
C	1.069699	-4.233617	-2.057655
C	0.106937	-2.132516	-3.067832
C	1.440922	4.695698	-0.291098
C	2.475287	2.503177	-0.102026
C	2.244961	4.910783	-1.562408
C	3.237666	2.818877	-1.380083
C	-0.829829	-0.695890	-0.120472
C	-0.005233	2.779465	0.028912
C	-1.050865	0.646763	0.258104
C	-2.323457	0.976194	0.634605
C	-3.261755	-0.062989	0.587410
H	1.921914	-1.504957	1.816935
H	1.029075	-4.216831	3.017927
H	1.800571	-2.830154	3.894044
H	-0.134554	-1.350630	3.189571
H	-0.858736	-2.758190	2.293317
H	2.011396	-4.924212	1.114519
H	1.877095	-5.975300	-1.111211
H	1.013346	-4.699242	-3.033740
H	0.617270	-1.177040	-3.191861
H	-0.955807	-1.923106	-2.933508
H	0.215360	-2.689311	-3.997143
H	0.478323	5.197362	-0.355937
H	1.981175	5.109527	0.567001
H	3.079117	2.776342	0.769811
H	2.274109	1.437204	-0.046424
H	1.635634	4.614218	-2.428908
H	2.494131	5.966937	-1.674483
H	2.681077	2.412126	-2.237730
H	4.216015	2.336488	-1.357623
H	-2.607072	1.965699	0.952182

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	C27	1.721598
O2	C23	1.336669
O2	C13	1.385464
O3	C22	1.403193
O3	C21	1.404663
O4	C25	1.347971
O4	C24	1.364862
O5	C24	1.202243
N6	C19	1.451992
N6	C20	1.454425
N6	C24	1.345302
N7	N8	1.319219
N7	C23	1.301897
N8	C27	1.301543
C9	C12	1.487813
C9	C10	1.496063
C9	H28	1.085875
C9	C11	1.504602
C10	H29	1.082234
C10	H30	1.081879
C10	C11	1.494758
C11	H32	1.082046
C11	H31	1.082330
C12	C14	1.389677
C12	C13	1.390508
C13	C15	1.387584
C14	C16	1.385424
C14	H33	1.081998
C15	C18	1.498383
C15	C17	1.390683
C16	C17	1.384590
C16	H34	1.081862
C17	H35	1.082924
C18	H36	1.090301
C18	H38	1.088759
C18	H37	1.091476
C19	H40	1.095199
C19	C21	1.519529
C19	H39	1.087413
C20	C22	1.521288
C20	H41	1.095139
C20	H42	1.086215
C21	H44	1.090921
C21	H43	1.100024
C22	H46	1.091041
C22	H45	1.100362
C23	C25	1.412407
C25	C26	1.367395
C26	H47	1.077225
C26	C27	1.400904

Total SCF energy

	Value	Units
Total Energy	-1661.47657210	Eh
Nuclear Repulsion	2684.58246147	Eh
Electronic Energy	-4346.05903356	Eh
One Electron Energy	-7608.93222978	Eh
Two Electron Energy	3262.87319622	Eh
Potential Energy	-3317.32296586	Eh
Kinetic Energy	1655.84639377	Eh
Virial Ratio	2.00340018
Dispersion correction	-0.024476649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.49468	-28.74426	1.75042
y	-1.57705	2.34694	0.76990
z	-4.77073	4.79673	0.02600
μ [Debye]			4.86102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.4765721	Eh
Final Single Point Energy	-1661.50104874
Nuclear Repulsion	2684.58246147	Eh
Dispersion correction	-0.024476649	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License