cyclopyrimorate_CONF67_gas

Title:	cyclopyrimorate_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375410
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_CONF67_gas
Cl	-4.805493	0.434921	1.396385
O	0.232661	-1.019162	-0.749526
O	3.845707	4.126279	-0.702319
O	-0.116454	1.503485	-0.387233
O	-0.722088	3.388458	0.711400
N	1.170920	3.302363	-0.546432
N	-1.860166	-1.558305	0.001203
N	-3.031456	-1.214981	0.502737
C	1.393256	-2.171304	1.497258
C	1.502535	-2.825613	2.837911
C	0.296644	-2.004447	2.514195
C	1.160167	-2.962648	0.260023
C	0.542207	-2.366768	-0.833657
C	1.553511	-4.288959	0.130065
C	0.290628	-3.032279	-2.024636
C	1.318170	-4.985659	-1.044045
C	0.693812	-4.360511	-2.110029
C	-0.398454	-2.345441	-3.164851
C	1.526994	4.691386	-0.317107
C	2.105117	2.592638	-1.405876
C	2.961444	4.770676	0.177868
C	3.515520	2.771677	-0.863393
C	-0.952219	-0.659481	-0.245038
C	0.043741	2.802279	-0.007005
C	-1.150135	0.722273	-0.019225
C	-2.362544	1.089286	0.497993
C	-3.263113	0.043194	0.739674
H	2.023083	-1.298481	1.353851
H	1.370441	-3.897471	2.908113
H	2.229659	-2.429732	3.534395
H	0.179164	-1.038414	2.988084
H	-0.632380	-2.528856	2.334371
H	2.055156	-4.776771	0.955345
H	1.631043	-6.017619	-1.131610
H	0.511505	-4.908469	-3.026147
H	-1.430245	-2.096699	-2.910306
H	-0.424937	-2.988031	-4.043375
H	0.102554	-1.418866	-3.446424
H	1.424319	5.248093	-1.254912
H	0.847508	5.130433	0.409560
H	1.863333	1.534878	-1.459596
H	2.040926	3.002445	-2.419673
H	3.275517	5.812994	0.247974
H	3.021203	4.331917	1.184753
H	4.237326	2.341382	-1.559112
H	3.603511	2.230504	0.090495
H	-2.626866	2.109722	0.717753

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	1.721527
O2	C23	1.337094
O2	C13	1.385258
O3	C21	1.404243
O3	C22	1.403537
O4	C24	1.362755
O4	C25	1.346929
O5	C24	1.202583
N6	C19	1.452158
N6	C20	1.454331
N6	C24	1.345956
N7	N8	1.319594
N7	C23	1.301110
N8	C27	1.301080
C9	C10	1.495798
C9	H28	1.085849
C9	C12	1.487046
C9	C11	1.504846
C10	H30	1.081906
C10	H29	1.082246
C10	C11	1.494416
C11	H32	1.081863
C11	H31	1.082401
C12	C14	1.389500
C12	C13	1.390354
C13	C15	1.387310
C14	H33	1.081987
C14	C16	1.385392
C15	C17	1.390701
C15	C18	1.498890
C16	H34	1.081896
C16	C17	1.384541
C17	H35	1.082943
C18	H38	1.090336
C18	H36	1.091448
C18	H37	1.088773
C19	H40	1.087432
C19	C21	1.519518
C19	H39	1.095419
C20	C22	1.521703
C20	H42	1.095375
C20	H41	1.086371
C21	H43	1.090864
C21	H44	1.099954
C22	H46	1.100233
C22	H45	1.090955
C23	C25	1.414004
C25	C26	1.368265
C26	H47	1.076778
C26	C27	1.401336

Total SCF energy

	Value	Units
Total Energy	-1661.47681776	Eh
Nuclear Repulsion	2682.56841931	Eh
Electronic Energy	-4344.04523707	Eh
One Electron Energy	-7604.89694132	Eh
Two Electron Energy	3260.85170425	Eh
Potential Energy	-3317.32041093	Eh
Kinetic Energy	1655.84359317	Eh
Virial Ratio	2.00340203
Dispersion correction	-0.024310050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.91966	-29.30451	1.61516
y	-1.96160	2.77776	0.81616
z	-5.49643	4.84856	-0.64787
μ [Debye]			4.88567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47681776	Eh
Final Single Point Energy	-1661.50112781
Nuclear Repulsion	2682.56841931	Eh
Dispersion correction	-0.024310050	Eh

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