cyclopyrimorate_CONF74_gas

Title:	cyclopyrimorate_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375409
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_CONF74_gas
Cl	-4.666520	0.539554	1.880277
O	0.063765	-1.084381	-0.776569
O	3.933305	3.755487	0.088402
O	-0.115086	1.432253	-0.321506
O	-0.801222	3.475719	0.372645
N	1.265410	3.154047	-0.521620
N	-1.934509	-1.555961	0.225391
N	-3.036182	-1.173513	0.844947
C	1.169284	-2.213864	1.553537
C	2.081593	-1.024650	1.584537
C	2.454420	-2.273682	2.318922
C	0.984514	-3.001044	0.305380
C	0.372570	-2.432363	-0.805310
C	1.372649	-4.332457	0.217363
C	0.123746	-3.132801	-1.977727
C	1.151080	-5.058757	-0.940768
C	0.531817	-4.460854	-2.026222
C	-0.573315	-2.479148	-3.132716
C	1.684922	4.533881	-0.353575
C	2.336120	2.283204	-0.980210
C	2.898895	4.579648	0.561652
C	3.524223	2.418841	-0.039523
C	-1.039346	-0.685138	-0.137112
C	0.045177	2.767414	-0.105849
C	-1.164441	0.703830	0.102354
C	-2.309401	1.112021	0.731345
C	-3.209810	0.094376	1.077034
H	0.269146	-2.129667	2.156325
H	2.632727	-0.791746	0.682265
H	1.773480	-0.157282	2.154575
H	2.405326	-2.274386	3.399597
H	3.261446	-2.870799	1.913444
H	1.846570	-4.799181	1.071514
H	1.459690	-6.094079	-0.998154
H	0.352567	-5.033922	-2.927511
H	-0.641024	-3.161132	-3.978733
H	-0.054864	-1.581279	-3.469902
H	-1.590494	-2.187566	-2.865032
H	1.937740	4.947775	-1.334889
H	0.868683	5.122246	0.058630
H	2.009627	1.248428	-1.031462
H	2.625947	2.590026	-1.990358
H	3.293639	5.595335	0.613325
H	2.594591	4.284354	1.576773
H	4.374628	1.855806	-0.427383
H	3.257991	1.992749	0.939769
H	-2.521782	2.141733	0.962432

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	1.722030
O2	C23	1.336097
O2	C13	1.383200
O3	C22	1.403686
O3	C21	1.404710
O4	C25	1.345884
O4	C24	1.361928
O5	C24	1.202931
N6	C19	1.451954
N6	C20	1.454336
N6	C24	1.345853
N7	N8	1.320530
N7	C23	1.300407
N8	C27	1.300597
C9	C10	1.499166
C9	C11	1.496986
C9	H28	1.086596
C9	C12	1.487175
C10	H30	1.082684
C10	C11	1.496129
C10	H29	1.082630
C11	H31	1.081790
C11	H32	1.082706
C12	C13	1.389786
C12	C14	1.389625
C13	C15	1.388196
C14	C16	1.384873
C14	H33	1.082592
C15	C17	1.390179
C15	C18	1.499052
C16	H34	1.081862
C16	C17	1.385347
C17	H35	1.082986
C18	H37	1.090254
C18	H38	1.091480
C18	H36	1.088775
C19	H39	1.094624
C19	C21	1.521008
C19	H40	1.087351
C20	C22	1.521472
C20	H42	1.094778
C20	H41	1.086272
C21	H44	1.100123
C21	H43	1.090923
C22	H45	1.091161
C22	H46	1.100657
C23	C25	1.415000
C25	C26	1.368643
C26	H47	1.076482
C26	C27	1.402084

Total SCF energy

	Value	Units
Total Energy	-1661.47528703	Eh
Nuclear Repulsion	2701.75158496	Eh
Electronic Energy	-4363.22687199	Eh
One Electron Energy	-7643.09644422	Eh
Two Electron Energy	3279.86957223	Eh
Potential Energy	-3317.32453634	Eh
Kinetic Energy	1655.84924931	Eh
Virial Ratio	2.00339768
Dispersion correction	-0.025409108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.05491	-32.33134	1.72357
y	-1.54742	2.22321	0.67579
z	-7.42675	6.83971	-0.58704
μ [Debye]			4.93659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47528703	Eh
Final Single Point Energy	-1661.50069614
Nuclear Repulsion	2701.75158496	Eh
Dispersion correction	-0.025409108	Eh

Report data

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