cyclopyrimorate_CONF31_gas

Title:	cyclopyrimorate_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293517
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF31_gas
Cl	-4.843577	0.542501	1.475144
O	0.090761	-1.049009	-0.803886
O	3.944368	3.838487	-0.402271
O	-0.155985	1.465140	-0.397073
O	-0.734827	3.413815	0.600788
N	1.222043	3.194132	-0.536708
N	-1.987962	-1.537275	0.018818
N	-3.136070	-1.159488	0.550785
C	0.619017	-2.417567	1.645812
C	1.412159	-1.189941	1.981366
C	1.738338	-2.495300	2.636614
C	0.740313	-3.068975	0.314462
C	0.416320	-2.390671	-0.855100
C	1.151412	-4.391768	0.197700
C	0.492531	-2.971321	-2.115076
C	1.238032	-5.002961	-1.041532
C	0.914788	-4.293649	-2.186852
C	0.129736	-2.193733	-3.344950
C	1.641207	4.566509	-0.316899
C	2.198396	2.395807	-1.260723
C	3.009937	4.575789	0.343106
C	3.545081	2.502928	-0.561134
C	-1.065511	-0.663132	-0.257525
C	0.043696	2.766146	-0.047934
C	-1.215577	0.723759	-0.023704
C	-2.405634	1.127049	0.517353
C	-3.328477	0.105772	0.783350
H	-0.382766	-2.458674	2.063353
H	2.105434	-0.815376	1.239374
H	0.934670	-0.418611	2.572026
H	1.487635	-2.628773	3.680501
H	2.650540	-2.993136	2.333034
H	1.403615	-4.941232	1.095847
H	1.559922	-6.033039	-1.116488
H	0.982720	-4.772965	-3.155572
H	0.254864	-2.805084	-4.237204
H	0.750292	-1.304881	-3.463540
H	-0.909111	-1.861240	-3.317995
H	1.687055	5.083862	-1.281149
H	0.911876	5.080447	0.304526
H	1.890957	1.355622	-1.318732
H	2.280109	2.776870	-2.284150
H	3.385627	5.597453	0.414136
H	2.920693	4.177297	1.364537
H	4.312274	2.002719	-1.154024
H	3.485985	1.991651	0.411740
H	-2.635903	2.154904	0.740410

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	1.721871
O2	C13	1.381546
O2	C23	1.335806
O3	C21	1.404408
O3	C22	1.402992
O4	C24	1.361759
O4	C25	1.346026
O5	C24	1.202669
N6	C20	1.454230
N6	C19	1.451700
N6	C24	1.345576
N7	N8	1.320554
N7	C23	1.300541
N8	C27	1.300765
C9	C10	1.499579
C9	C11	1.496867
C9	C12	1.487124
C9	H28	1.086094
C10	C11	1.496564
C10	H30	1.082509
C10	H29	1.082350
C11	H32	1.082642
C11	H31	1.081835
C12	C13	1.390303
C12	C14	1.390114
C13	C15	1.389425
C14	C16	1.384470
C14	H33	1.082675
C15	C18	1.499618
C15	C17	1.389966
C16	C17	1.385413
C16	H34	1.081800
C17	H35	1.082948
C18	H38	1.091092
C18	H37	1.090510
C18	H36	1.088818
C19	C21	1.519577
C19	H39	1.095232
C19	H40	1.087302
C20	C22	1.521335
C20	H42	1.095120
C20	H41	1.086218
C21	H44	1.100037
C21	H43	1.090865
C22	H46	1.100627
C22	H45	1.091015
C23	C25	1.414446
C25	C26	1.368072
C26	C27	1.401927
C26	H47	1.076691

Total SCF energy

	Value	Units
Total Energy	-1661.47572021	Eh
Nuclear Repulsion	2695.55344328	Eh
Electronic Energy	-4357.02916350	Eh
One Electron Energy	-7630.75933069	Eh
Two Electron Energy	3273.73016719	Eh
Potential Energy	-3317.33021898	Eh
Kinetic Energy	1655.85449877	Eh
Virial Ratio	2.00339476
Dispersion correction	-0.024823398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.31333	-32.59864	1.71469
y	-1.38070	2.11383	0.73313
z	-6.26885	5.66325	-0.60560
μ [Debye]			4.98374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47572021	Eh
Nuclear Repulsion	2695.55344328	Eh
Dispersion correction	-0.024823398	Eh

Report data

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