pyribencarb_CONF146_gas

Title:	pyribencarb_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/229403
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClN3O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyribencarb_CONF146_gas
Cl	-4.614568	0.022085	-0.729783
O	3.238734	-0.422452	0.623451
O	-4.206473	2.527780	3.639453
O	-2.283404	3.257769	2.719826
N	-4.029327	2.575401	1.433317
N	1.920561	-0.546855	0.308536
N	4.283433	-3.278944	-1.298872
C	-2.407312	1.421575	-0.014087
C	-0.196006	0.406649	0.115370
C	-1.044103	1.500271	0.251128
C	-3.288305	2.626563	0.195635
C	-2.915395	0.196648	-0.420871
C	-0.744469	-0.803759	-0.315056
C	1.243245	0.523748	0.435826
C	-2.093931	-0.909805	-0.581472
C	1.782728	1.847414	0.884507
C	4.068773	-1.992583	-1.051738
C	3.891056	-1.650824	0.404639
C	4.487726	-3.678361	-2.546982
C	4.050614	-1.028404	-2.048665
C	4.475017	-2.782213	-3.613808
C	4.254465	-1.442653	-3.355329
C	-3.402112	2.817837	2.609942
C	4.725199	-5.141631	-2.772439
C	-3.671774	2.753554	4.932615
H	-0.661253	2.451911	0.592792
H	-2.679698	3.529651	0.190896
H	-4.005116	2.726725	-0.619016
H	-0.105617	-1.667029	-0.435419
H	-2.512613	-1.851492	-0.908542
H	-4.888117	2.051379	1.448510
H	1.272021	2.180369	1.789512
H	2.846991	1.811086	1.092023
H	1.611795	2.609044	0.122072
H	4.870351	-1.543012	0.878228
H	3.370131	-2.471861	0.904301
H	3.880585	0.012997	-1.815974
H	4.634678	-3.135196	-4.624516
H	4.241734	-0.723771	-4.164436
H	3.948899	-5.574570	-3.405601
H	5.680044	-5.315919	-3.270508
H	4.728929	-5.673439	-1.824275
H	-2.782386	2.149736	5.114898
H	-3.418472	3.802293	5.090553
H	-4.451689	2.463510	5.632195

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	C12	1.735825
O2	C18	1.407942
O2	N6	1.360966
O3	C25	1.417443
O3	C23	1.338291
O4	C23	1.207113
N5	C11	1.443464
N5	C23	1.355220
N5	H31	1.006156
N6	C14	1.273244
N7	C17	1.327358
N7	C19	1.326291
C8	C11	1.507358
C8	C10	1.390996
C8	C12	1.387108
C9	C14	1.479137
C9	C13	1.396841
C9	C10	1.390578
C10	H26	1.081169
C11	H28	1.089728
C11	H27	1.089033
C12	C15	1.387384
C13	C15	1.379591
C13	H29	1.080673
C14	C16	1.498148
C15	H30	1.081223
C16	H32	1.091199
C16	H34	1.091149
C16	H33	1.084914
C17	C18	1.506458
C17	C20	1.387024
C18	H36	1.093219
C18	H35	1.093128
C19	C24	1.499461
C19	C21	1.393327
C20	C22	1.385831
C20	H37	1.080542
C21	C22	1.381982
C21	H38	1.082414
C22	H39	1.082408
C24	H40	1.091317
C24	H41	1.090953
C24	H42	1.087129
C25	H44	1.090394
C25	H43	1.090337
C25	H45	1.087109

Total SCF energy

	Value	Units
Total Energy	-1548.17329181	Eh
Nuclear Repulsion	2201.57081318	Eh
Electronic Energy	-3749.74410498	Eh
One Electron Energy	-6491.62234543	Eh
Two Electron Energy	2741.87824045	Eh
Potential Energy	-3091.11858538	Eh
Kinetic Energy	1542.94529358	Eh
Virial Ratio	2.00338832
Dispersion correction	-0.019747620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29339	-21.36879	-0.07540
y	-2.12596	2.33424	0.20828
z	2.22680	-2.64598	-0.41918
μ [Debye]			1.20508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1548.17329181	Eh
Nuclear Repulsion	2201.57081318	Eh
Dispersion correction	-0.019747620	Eh

Report data

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