cyclopyrimorate_CONF55_gas

Title:	cyclopyrimorate_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375417
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_CONF55_gas
Cl	-4.666437	0.403407	1.828196
O	0.070661	-0.999369	-0.944102
O	3.980863	3.729390	-0.187381
O	-0.170964	1.498462	-0.394576
O	-0.682319	3.384657	0.750327
N	1.240826	3.206012	-0.451492
N	-1.917668	-1.552542	0.038601
N	-3.018320	-1.222175	0.687704
C	1.647707	-1.799388	1.181019
C	1.964208	-2.273336	2.563819
C	0.697380	-1.520374	2.313909
C	1.278338	-2.751797	0.099077
C	0.454671	-2.329438	-0.938474
C	1.741375	-4.060987	0.059997
C	0.065431	-3.149101	-1.987847
C	1.375473	-4.908259	-0.973456
C	0.547006	-4.453784	-1.985880
C	-0.850580	-2.649959	-3.063018
C	1.704574	4.544672	-0.134790
C	2.211555	2.420522	-1.197009
C	3.049545	4.460471	0.568341
C	3.534760	2.424576	-0.446240
C	-1.038480	-0.649678	-0.282690
C	0.066720	2.767777	0.039428
C	-1.187568	0.722075	0.025489
C	-2.331103	1.078132	0.687966
C	-3.210238	0.028772	0.990017
H	2.220621	-0.941063	0.841084
H	1.880002	-3.329961	2.782287
H	2.765429	-1.780044	3.097819
H	0.614929	-0.504017	2.677400
H	-0.229059	-2.079064	2.340372
H	2.399283	-4.415343	0.842648
H	1.744200	-5.925123	-0.993833
H	0.261531	-5.120934	-2.789714
H	-0.943994	-3.382211	-3.863357
H	-0.494688	-1.718709	-3.504362
H	-1.850277	-2.465481	-2.666070
H	1.804096	5.113199	-1.065293
H	0.974013	5.051040	0.491610
H	1.865990	1.401105	-1.343192
H	2.344868	2.871134	-2.185949
H	3.462328	5.460257	0.710461
H	2.909159	4.009517	1.561980
H	4.303862	1.930712	-1.042008
H	3.417715	1.856155	0.489502
H	-2.555541	2.090831	0.976968

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	1.721456
O2	C23	1.337888
O2	C13	1.384406
O3	C22	1.403052
O3	C21	1.404617
O4	C24	1.362356
O4	C25	1.346371
O5	C24	1.202904
N6	C20	1.454340
N6	C19	1.451679
N6	C24	1.345948
N7	N8	1.319815
N7	C23	1.300524
N8	C27	1.301189
C9	H28	1.086512
C9	C10	1.495639
C9	C12	1.487990
C9	C11	1.504796
C10	H30	1.081872
C10	H29	1.082255
C10	C11	1.494744
C11	H32	1.082185
C11	H31	1.082546
C12	C14	1.389212
C12	C13	1.390441
C13	C15	1.387278
C14	C16	1.385561
C14	H33	1.082106
C15	C17	1.390725
C15	C18	1.498069
C16	H34	1.081844
C16	C17	1.384885
C17	H35	1.082929
C18	H37	1.090262
C18	H38	1.091327
C18	H36	1.088789
C19	H40	1.087430
C19	C21	1.520010
C19	H39	1.094972
C20	C22	1.521362
C20	H42	1.094909
C20	H41	1.086276
C21	H43	1.090945
C21	H44	1.100176
C22	H46	1.101097
C22	H45	1.091036
C23	C25	1.413827
C25	C26	1.368695
C26	H47	1.076779
C26	C27	1.401881

Total SCF energy

	Value	Units
Total Energy	-1661.47575611	Eh
Nuclear Repulsion	2706.98971319	Eh
Electronic Energy	-4368.46546930	Eh
One Electron Energy	-7653.62170347	Eh
Two Electron Energy	3285.15623417	Eh
Potential Energy	-3317.32396813	Eh
Kinetic Energy	1655.84821202	Eh
Virial Ratio	2.00339859
Dispersion correction	-0.025332250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.43859	-29.81196	1.62663
y	-1.96084	2.73210	0.77126
z	-6.01028	5.38119	-0.62909
μ [Debye]			4.84713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47575611	Eh
Final Single Point Energy	-1661.50108836
Nuclear Repulsion	2706.98971319	Eh
Dispersion correction	-0.025332250	Eh

Report data

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