cyclopyrimorate_CONF6_gas

Title:	cyclopyrimorate_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375414
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_CONF6_gas
Cl	-5.248230	0.044058	0.993478
O	0.199406	-0.387974	-0.527419
O	3.642544	2.532255	-1.576661
O	-0.796700	2.105234	-0.274817
O	0.367419	1.855680	1.633979
N	1.273805	2.964185	-0.140969
N	-1.818532	-1.335570	0.008756
N	-3.085031	-1.222292	0.358816
C	1.361283	-1.474169	1.755997
C	1.495163	-2.187249	3.064473
C	0.174240	-1.610709	2.667939
C	1.393129	-2.198668	0.459315
C	0.765574	-1.648696	-0.652518
C	2.033814	-3.419792	0.287835
C	0.737255	-2.256527	-1.898907
C	2.025465	-4.059268	-0.941618
C	1.384854	-3.480867	-2.024142
C	0.023555	-1.622595	-3.054286
C	2.566313	3.158305	0.495313
C	1.316625	3.190307	-1.577210
C	3.601026	2.281811	-0.194111
C	2.399165	2.312966	-2.189927
C	-1.078321	-0.276019	-0.156595
C	0.324417	2.265378	0.506051
C	-1.572493	1.033334	0.006608
C	-2.877711	1.158322	0.373992
C	-3.591421	-0.035446	0.535994
H	1.789134	-0.477737	1.725214
H	1.588283	-3.265657	3.067734
H	2.060758	-1.698331	3.846609
H	-0.180409	-0.717126	3.163801
H	-0.603902	-2.301725	2.371442
H	2.546906	-3.870231	1.127103
H	2.528281	-5.010128	-1.057884
H	1.380633	-3.984932	-2.982554
H	0.355076	-0.598346	-3.229846
H	-1.054679	-1.593851	-2.886844
H	0.195236	-2.185794	-3.970106
H	2.844510	4.212266	0.402925
H	2.497908	2.920478	1.554199
H	0.353519	2.986823	-2.035855
H	1.548029	4.245291	-1.750856
H	4.596752	2.488972	0.201098
H	3.371934	1.224510	0.006827
H	2.516659	2.544344	-3.250039
H	2.097144	1.258347	-2.104849
H	-3.337663	2.124859	0.522565

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	1.720648
O2	C23	1.335152
O2	C13	1.387666
O3	C21	1.405664
O3	C22	1.403629
O4	C25	1.352784
O4	C24	1.375611
O5	C24	1.200801
N6	C20	1.454563
N6	C24	1.344732
N6	C19	1.453655
N7	N8	1.318861
N7	C23	1.303036
N8	C27	1.302469
C9	H28	1.084841
C9	C12	1.485698
C9	C10	1.496167
C9	C11	1.503114
C10	H29	1.082426
C10	H30	1.081977
C10	C11	1.494816
C11	H32	1.082090
C11	H31	1.081733
C12	C14	1.389614
C12	C13	1.390132
C13	C15	1.386992
C14	C16	1.385841
C14	H33	1.081910
C15	C18	1.498712
C15	C17	1.390711
C16	H34	1.081886
C16	C17	1.384481
C17	H35	1.082891
C18	H38	1.088758
C18	H37	1.091536
C18	H36	1.090786
C19	C21	1.521242
C19	H39	1.093967
C19	H40	1.087419
C20	C22	1.522183
C20	H42	1.093934
C20	H41	1.085972
C21	H43	1.091135
C21	H44	1.100338
C22	H45	1.091411
C22	H46	1.100307
C23	C25	1.408988
C25	C26	1.361685
C26	H47	1.080659
C26	C27	1.400253

Total SCF energy

	Value	Units
Total Energy	-1661.47651226	Eh
Nuclear Repulsion	2791.34819627	Eh
Electronic Energy	-4452.82470853	Eh
One Electron Energy	-7822.66330073	Eh
Two Electron Energy	3369.83859221	Eh
Potential Energy	-3317.32502719	Eh
Kinetic Energy	1655.84851494	Eh
Virial Ratio	2.00339886
Dispersion correction	-0.028271118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.72161	-31.74325	0.97836
y	-1.41087	2.67913	1.26826
z	-5.87869	5.04573	-0.83297
μ [Debye]			4.58899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47651226	Eh
Final Single Point Energy	-1661.50478337
Nuclear Repulsion	2791.34819627	Eh
Dispersion correction	-0.028271118	Eh

Report data

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