cyclopyrimorate_CONF39_gas

Title:	cyclopyrimorate_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375428
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_CONF39_gas
Cl	-4.697075	0.294329	1.618907
O	0.306476	-1.072591	-0.657276
O	3.765682	4.308226	-0.682724
O	-0.021875	1.424614	-0.176752
O	-0.935011	3.439587	0.307801
N	1.167856	3.261516	-0.538841
N	-1.769802	-1.643562	0.111700
N	-2.935349	-1.320764	0.642150
C	1.534331	-2.278041	1.521006
C	1.672655	-2.976519	2.836460
C	0.455274	-2.155184	2.562370
C	1.280220	-3.033951	0.265628
C	0.620979	-2.415401	-0.790568
C	1.688179	-4.349795	0.084222
C	0.333579	-3.051351	-1.989679
C	1.423499	-5.015519	-1.101533
C	0.751695	-4.370772	-2.126372
C	-0.410734	-2.345968	-3.082313
C	1.379113	4.697000	-0.606373
C	2.240948	2.480986	-1.134910
C	2.748720	5.033476	-0.041478
C	3.570654	2.925826	-0.546715
C	-0.871938	-0.733185	-0.125870
C	-0.013589	2.784479	-0.102335
C	-1.070742	0.642098	0.143182
C	-2.275383	0.986865	0.692995
C	-3.166928	-0.071567	0.918858
H	2.154245	-1.395820	1.393220
H	1.550859	-4.051234	2.870343
H	2.408144	-2.599303	3.534470
H	0.340936	-1.207096	3.071863
H	-0.473854	-2.678888	2.381197
H	2.223403	-4.853796	0.878101
H	1.748800	-6.039308	-1.229931
H	0.542976	-4.896815	-3.049670
H	-0.446190	-2.956829	-3.982859
H	0.051465	-1.394029	-3.344370
H	-1.440922	-2.140664	-2.785764
H	1.313345	5.026087	-1.649532
H	0.601445	5.210130	-0.045430
H	2.097321	1.418651	-0.958582
H	2.243992	2.641466	-2.219028
H	2.961691	6.092919	-0.190084
H	2.751701	4.837603	1.040945
H	4.388897	2.428620	-1.069680
H	3.615301	2.626290	0.511042
H	-2.541981	1.998465	0.946376

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	1.722004
O2	C23	1.336506
O2	C13	1.385575
O3	C22	1.402699
O3	C21	1.404064
O4	C25	1.347149
O4	C24	1.361925
O5	C24	1.202662
N6	C20	1.454666
N6	C19	1.452517
N6	C24	1.346816
N7	N8	1.320635
N7	C23	1.300533
N8	C27	1.300265
C9	C10	1.495802
C9	H28	1.085788
C9	C12	1.487261
C9	C11	1.504625
C10	H30	1.081875
C10	H29	1.082125
C10	C11	1.493899
C11	H31	1.082371
C11	H32	1.081836
C12	C14	1.389527
C12	C13	1.390235
C13	C15	1.387407
C14	H33	1.082001
C14	C16	1.385373
C15	C17	1.390819
C15	C18	1.498471
C16	C17	1.384671
C16	H34	1.081874
C17	H35	1.082942
C18	H37	1.090179
C18	H38	1.091503
C18	H36	1.088757
C19	H39	1.095812
C19	C21	1.519258
C19	H40	1.087533
C20	C22	1.520518
C20	H42	1.095936
C20	H41	1.086405
C21	H44	1.100007
C21	H43	1.090807
C22	H45	1.090976
C22	H46	1.100257
C23	C25	1.415385
C25	C26	1.368327
C26	H47	1.076388
C26	C27	1.402193

Total SCF energy

	Value	Units
Total Energy	-1661.47676831	Eh
Nuclear Repulsion	2677.24163025	Eh
Electronic Energy	-4338.71839856	Eh
One Electron Energy	-7594.22031887	Eh
Two Electron Energy	3255.50192031	Eh
Potential Energy	-3317.32085168	Eh
Kinetic Energy	1655.84408337	Eh
Virial Ratio	2.00340170
Dispersion correction	-0.024231644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.67999	-28.99038	1.68961
y	-1.33064	2.12725	0.79660
z	-6.09855	5.63068	-0.46787
μ [Debye]			4.89470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47676831	Eh
Final Single Point Energy	-1661.50099995
Nuclear Repulsion	2677.24163025	Eh
Dispersion correction	-0.024231644	Eh

Report data

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