cyclopyrimorate_CONF11_gas

Title:	cyclopyrimorate_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293525
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF11_gas
Cl	-4.988641	0.259489	-0.966384
O	0.284859	-0.792267	0.846998
O	3.190966	5.011323	-0.112947
O	-0.301259	1.774568	0.212553
O	0.659845	1.176215	-1.733422
N	1.670554	2.671516	-0.345084
N	-1.844018	-1.478888	0.349559
N	-3.066195	-1.222684	-0.070061
C	1.326515	-2.232639	-1.286677
C	0.159811	-2.280735	-2.233553
C	1.394732	-3.070626	-2.524047
C	1.214573	-2.839166	0.064957
C	0.647695	-2.107628	1.102752
C	1.656882	-4.123192	0.358788
C	0.488786	-2.598066	2.390514
C	1.515913	-4.647642	1.633205
C	0.937282	-3.890961	2.638205
C	-0.156345	-1.772088	3.462274
C	2.815105	2.887842	-1.210767
C	1.765823	3.355968	0.931998
C	3.053518	4.380914	-1.360398
C	2.052595	4.829235	0.686523
C	-0.946410	-0.532688	0.409560
C	0.703929	1.814720	-0.716383
C	-1.229921	0.799112	0.054754
C	-2.488896	1.070244	-0.386150
C	-3.377711	-0.009130	-0.424456
H	1.893500	-1.308937	-1.319365
H	-0.717682	-2.826394	-1.913000
H	-0.046171	-1.393279	-2.815979
H	2.048445	-2.738210	-3.319396
H	1.332450	-4.147195	-2.432468
H	2.120410	-4.714760	-0.419589
H	1.865037	-5.649248	1.845624
H	0.826431	-4.305537	3.632185
H	-0.106055	-2.279922	4.424020
H	-1.210865	-1.595088	3.242605
H	0.324413	-0.799882	3.574690
H	3.697643	2.407055	-0.774700
H	2.632191	2.432652	-2.181365
H	0.847408	3.247480	1.501671
H	2.576064	2.910514	1.519560
H	3.975315	4.558680	-1.915992
H	2.224304	4.822465	-1.932675
H	2.237723	5.335067	1.635316
H	1.169368	5.294494	0.223664
H	-2.786102	2.065738	-0.683432

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	1.720738
O2	C13	1.388249
O2	C23	1.332200
O3	C21	1.404436
O3	C22	1.402924
O4	C24	1.369283
O4	C25	1.356034
O5	C24	1.201666
N6	C20	1.452064
N6	C19	1.451276
N6	C24	1.343996
N7	N8	1.317360
N7	C23	1.305601
N8	C27	1.302057
C9	C10	1.503358
C9	C11	1.495981
C9	C12	1.485705
C9	H28	1.084327
C10	C11	1.494438
C10	H29	1.081893
C10	H30	1.081308
C11	H32	1.082251
C11	H31	1.081860
C12	C13	1.390510
C12	C14	1.389495
C13	C15	1.387124
C14	C16	1.385301
C14	H33	1.081980
C15	C18	1.499034
C15	C17	1.390711
C16	C17	1.384704
C16	H34	1.081769
C17	H35	1.082662
C18	H37	1.091602
C18	H38	1.090390
C18	H36	1.088751
C19	C21	1.519373
C19	H39	1.095529
C19	H40	1.087527
C20	C22	1.520859
C20	H42	1.095513
C20	H41	1.086178
C21	H44	1.100029
C21	H43	1.090869
C22	H46	1.100361
C22	H45	1.091030
C23	C25	1.407109
C25	C26	1.361223
C26	C27	1.398752
C26	H47	1.080609

Total SCF energy

	Value	Units
Total Energy	-1661.47742028	Eh
Nuclear Repulsion	2712.13592129	Eh
Electronic Energy	-4373.61334157	Eh
One Electron Energy	-7664.43283743	Eh
Two Electron Energy	3290.81949587	Eh
Potential Energy	-3317.34166576	Eh
Kinetic Energy	1655.86424548	Eh
Virial Ratio	2.00338988
Dispersion correction	-0.025551267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.97573	-28.87690	1.09883
y	1.30179	0.21417	1.51597
z	3.18201	-2.65091	0.53110
μ [Debye]			4.94682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47742028	Eh
Nuclear Repulsion	2712.13592129	Eh
Dispersion correction	-0.025551267	Eh

Report data

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