cyclopyrimorate_CONF45_gas

Title:	cyclopyrimorate_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375423
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_CONF45_gas
Cl	-5.047353	0.392746	1.366860
O	-0.023072	-0.836947	-0.961018
O	3.944786	3.003232	-0.570868
O	-0.581492	1.738730	-0.684544
O	-0.321622	2.599046	1.384654
N	1.156801	3.081317	-0.279955
N	-2.038459	-1.475976	-0.077346
N	-3.202610	-1.177267	0.461991
C	0.770362	-1.835253	1.581000
C	1.498485	-0.534903	1.749999
C	1.908779	-1.731707	2.548146
C	0.903013	-2.629461	0.330796
C	0.449727	-2.134674	-0.887443
C	1.453299	-3.905545	0.341094
C	0.527490	-2.851003	-2.074706
C	1.548390	-4.648264	-0.823827
C	1.090813	-4.120932	-2.020303
C	0.017651	-2.271295	-3.360257
C	2.007724	3.912688	0.553287
C	1.749730	2.769758	-1.570671
C	3.373921	3.259967	0.687498
C	3.132399	2.170922	-1.356067
C	-1.203251	-0.531786	-0.417297
C	0.073219	2.491640	0.254259
C	-1.492352	0.835086	-0.252043
C	-2.691507	1.153301	0.313221
C	-3.515619	0.073866	0.650357
H	-0.218051	-1.880873	2.029225
H	2.158530	-0.226093	0.948615
H	0.988632	0.280064	2.246802
H	1.678681	-1.750679	3.605036
H	2.844718	-2.211147	2.290805
H	1.806201	-4.314543	1.279214
H	1.979700	-5.640038	-0.800026
H	1.163172	-4.703895	-2.930060
H	0.536645	-1.349897	-3.627148
H	-1.046611	-2.038357	-3.300725
H	0.153000	-2.975403	-4.179652
H	2.106728	4.895665	0.082202
H	1.547969	4.051579	1.528789
H	1.127217	2.078681	-2.130839
H	1.829456	3.694339	-2.150673
H	4.057496	3.920295	1.222908
H	3.274472	2.332401	1.270721
H	3.635295	2.039311	-2.315459
H	3.023592	1.177151	-0.895832
H	-2.993367	2.174398	0.492944

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	1.720834
O2	C23	1.334758
O2	C13	1.383130
O3	C22	1.403300
O3	C21	1.405448
O4	C24	1.369989
O4	C25	1.353992
O5	C24	1.202176
N6	C20	1.454160
N6	C19	1.452426
N6	C24	1.344341
N7	N8	1.317330
N7	C23	1.305616
N8	C27	1.303376
C9	C12	1.487068
C9	H28	1.086254
C9	C10	1.499878
C9	C11	1.497360
C10	H29	1.083162
C10	C11	1.495901
C10	H30	1.082097
C11	H32	1.082621
C11	H31	1.081814
C12	C13	1.390823
C12	C14	1.389716
C13	C15	1.388801
C14	C16	1.384816
C14	H33	1.082538
C15	C17	1.390328
C15	C18	1.499546
C16	H34	1.081763
C16	C17	1.385284
C17	H35	1.082931
C18	H38	1.088805
C18	H37	1.091081
C18	H36	1.090669
C19	H39	1.094517
C19	H40	1.087322
C19	C21	1.520050
C20	H41	1.085771
C20	H42	1.094353
C20	C22	1.521983
C21	H44	1.100190
C21	H43	1.090858
C22	H45	1.091173
C22	H46	1.100562
C23	C25	1.406850
C25	C26	1.363362
C26	H47	1.079842
C26	C27	1.399286

Total SCF energy

	Value	Units
Total Energy	-1661.47508491	Eh
Nuclear Repulsion	2750.22269242	Eh
Electronic Energy	-4411.69777733	Eh
One Electron Energy	-7740.22941928	Eh
Two Electron Energy	3328.53164196	Eh
Potential Energy	-3317.32512253	Eh
Kinetic Energy	1655.85003762	Eh
Virial Ratio	2.00339708
Dispersion correction	-0.027093344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.45229	-34.11758	1.33472
y	-0.71699	1.69032	0.97333
z	-6.22884	5.40026	-0.82858
μ [Debye]			4.69744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47508491	Eh
Final Single Point Energy	-1661.50217825
Nuclear Repulsion	2750.22269242	Eh
Dispersion correction	-0.027093344	Eh

Report data

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