cyclopyrimorate_CONF16_gas

Title:	cyclopyrimorate_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375431
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_CONF16_gas
Cl	-5.216261	0.299264	-1.283970
O	0.157482	-0.646205	0.263349
O	4.025883	3.278315	0.248230
O	-0.461506	1.866365	-0.543724
O	-0.361167	1.945766	1.704295
N	1.255554	2.922695	0.430948
N	-1.982430	-1.372821	-0.105812
N	-3.228594	-1.141908	-0.469859
C	1.034516	-2.130813	-1.933639
C	2.198971	-2.310006	-2.857976
C	1.889424	-0.956260	-2.301651
C	1.064196	-2.685606	-0.554054
C	0.566392	-1.945894	0.511123
C	1.553101	-3.957752	-0.283328
C	0.531331	-2.413726	1.817636
C	1.541519	-4.456607	1.008526
C	1.036450	-3.689307	2.045670
C	-0.049368	-1.586336	2.923640
C	2.004584	3.441719	1.561243
C	1.874795	3.182977	-0.856565
C	3.439851	2.950241	1.482557
C	3.320692	2.711287	-0.822948
C	-1.101960	-0.410490	-0.097676
C	0.129041	2.221726	0.643254
C	-1.416636	0.909307	-0.476849
C	-2.702870	1.156415	-0.847710
C	-3.575526	0.061911	-0.823055
H	0.054320	-2.162612	-2.401699
H	3.076461	-2.818554	-2.479132
H	1.996462	-2.499997	-3.903512
H	1.472766	-0.204803	-2.960042
H	2.553405	-0.563440	-1.542136
H	1.939898	-4.558057	-1.096908
H	1.925606	-5.447953	1.208791
H	1.026949	-4.085347	3.053508
H	-1.136049	-1.530638	2.835855
H	0.323068	-0.562908	2.917504
H	0.178270	-2.024978	3.893757
H	1.981679	4.536364	1.536001
H	1.538589	3.117174	2.488580
H	1.340602	2.675829	-1.654959
H	1.838391	4.258321	-1.061873
H	4.041489	3.420363	2.261692
H	3.460039	1.863187	1.649038
H	3.829895	3.006278	-1.741836
H	3.337659	1.612450	-0.765990
H	-3.028592	2.140650	-1.152825

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	1.720695
O2	C23	1.331200
O2	C13	1.384843
O3	C21	1.405215
O3	C22	1.402226
O4	C25	1.353775
O4	C24	1.372568
O5	C24	1.200944
N6	C19	1.451895
N6	C20	1.452204
N6	C24	1.343675
N7	N8	1.318626
N7	C23	1.304367
N8	C27	1.301649
C9	C12	1.487256
C9	H28	1.086681
C9	C11	1.498624
C9	C10	1.497486
C10	H30	1.081782
C10	H29	1.082651
C10	C11	1.495976
C11	H32	1.082609
C11	H31	1.082483
C12	C13	1.389095
C12	C14	1.389488
C13	C15	1.388190
C14	C16	1.384874
C14	H33	1.082539
C15	C17	1.390774
C15	C18	1.498343
C16	H34	1.081848
C16	C17	1.385464
C17	H35	1.082901
C18	H38	1.088739
C18	H36	1.091643
C18	H37	1.089106
C19	C21	1.519123
C19	H39	1.095176
C19	H40	1.087398
C20	C22	1.521263
C20	H42	1.095373
C20	H41	1.086275
C21	H44	1.099914
C21	H43	1.090887
C22	H45	1.091175
C22	H46	1.100443
C23	C25	1.408779
C25	C26	1.361249
C26	H47	1.080698
C26	C27	1.400027

Total SCF energy

	Value	Units
Total Energy	-1661.47631934	Eh
Nuclear Repulsion	2742.71484006	Eh
Electronic Energy	-4404.19115941	Eh
One Electron Energy	-7725.33979605	Eh
Two Electron Energy	3321.14863664	Eh
Potential Energy	-3317.33861791	Eh
Kinetic Energy	1655.86229857	Eh
Virial Ratio	2.00339039
Dispersion correction	-0.026203465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.56381	-35.12333	1.44048
y	-0.17044	1.30879	1.13835
z	3.57390	-4.07986	-0.50596
μ [Debye]			4.84065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47631934	Eh
Final Single Point Energy	-1661.50252281
Nuclear Repulsion	2742.71484006	Eh
Dispersion correction	-0.026203465	Eh

Report data

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