Pyrimidifen_CONF217_gas

Title:	Pyrimidifen_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345882
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H28ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Pyrimidifen_CONF217_gas
Cl	-0.087777	-1.681174	0.984077
O	3.165903	2.052321	0.123964
O	-4.399439	0.677597	0.941739
N	2.690635	-0.879527	0.224536
N	2.515235	-1.507253	-1.977157
N	0.556825	-2.507526	-2.841962
C	-0.988675	2.036559	0.357586
C	-0.202269	2.313016	1.481081
C	1.197604	2.291014	1.393511
C	-2.493524	1.996282	0.400036
C	1.805649	2.006943	0.168009
C	-0.348268	1.752168	-0.842594
C	-2.998112	0.675127	0.958922
C	1.027964	1.740963	-0.951940
C	-0.821518	2.626168	2.815177
C	2.029380	2.581395	2.611687
C	3.873724	1.122470	-0.665829
C	3.966584	-0.244060	-0.000184
C	-4.991219	-0.441240	1.546483
C	1.958690	-1.406693	-0.773860
C	0.635775	-1.857207	-0.578236
C	-0.038119	-2.412260	-1.644822
C	-1.452345	-2.902669	-1.581630
C	-4.826210	-1.734911	0.764046
C	-2.404160	-1.922435	-2.263804
C	1.784969	-2.051360	-2.935150
H	-2.886796	2.119173	-0.611837
H	-2.905471	2.822698	0.983395
H	-0.943365	1.539321	-1.723016
H	-2.619391	0.526860	1.982657
H	-2.581864	-0.143194	0.357839
H	1.478679	1.530712	-1.912494
H	-0.411740	3.543897	3.239997
H	-1.899482	2.752823	2.760831
H	-0.628155	1.832278	3.540762
H	3.085873	2.397145	2.441167
H	1.932317	3.625072	2.919917
H	1.716898	1.974448	3.463433
H	3.458580	1.021037	-1.671154
H	4.880632	1.529274	-0.775961
H	4.457181	-0.148589	0.969370
H	4.590158	-0.891047	-0.618386
H	2.212514	-0.673205	1.084650
H	-6.053543	-0.206015	1.639129
H	-4.605210	-0.579009	2.567820
H	-1.766398	-3.079022	-0.553524
H	-1.490009	-3.861538	-2.101072
H	-5.400600	-2.531389	1.238548
H	-5.189192	-1.622131	-0.257946
H	-3.787960	-2.066832	0.720526
H	-3.424360	-2.304878	-2.250534
H	-2.406696	-0.955635	-1.759491
H	-2.114206	-1.763686	-3.301495
H	2.259563	-2.129239	-3.907681

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	C21	1.730704
O2	C17	1.410463
O2	C11	1.361723
O3	C13	1.401435
O3	C19	1.402753
N4	C18	1.443040
N4	H43	1.005467
N4	C20	1.345527
N5	C20	1.329578
N5	C26	1.321776
N6	C22	1.340216
N6	C26	1.313434
C7	C12	1.389759
C7	C10	1.505986
C7	C8	1.398965
C8	C9	1.402782
C8	C15	1.503777
C9	C16	1.503371
C9	C11	1.397237
C10	C13	1.520662
C10	H27	1.092544
C10	H28	1.092232
C11	C14	1.389181
C12	C14	1.380615
C12	H29	1.083784
C13	H30	1.101565
C13	H31	1.097366
C14	H32	1.081672
C15	H33	1.091154
C15	H35	1.092760
C15	H34	1.086739
C16	H37	1.092561
C16	H36	1.085911
C16	H38	1.091559
C17	H39	1.092388
C17	H40	1.091550
C17	C18	1.522863
C18	H42	1.090693
C18	H41	1.090796
C19	H44	1.091992
C19	C24	1.520862
C19	H45	1.100506
C20	C21	1.411147
C21	C22	1.378341
C22	C23	1.498175
C23	H46	1.089372
C23	H47	1.091177
C23	C25	1.527145
C24	H50	1.090884
C24	H49	1.090387
C24	H48	1.090621
C25	H53	1.089072
C25	H52	1.090431
C25	H51	1.089609
C26	H54	1.084952

Total SCF energy

	Value	Units
Total Energy	-1554.00966167	Eh
Nuclear Repulsion	2720.53621347	Eh
Electronic Energy	-4274.54587513	Eh
One Electron Energy	-7532.28310570	Eh
Two Electron Energy	3257.73723057	Eh
Potential Energy	-3102.47239491	Eh
Kinetic Energy	1548.46273324	Eh
Virial Ratio	2.00358222
Dispersion correction	-0.034350353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.42583	19.79306	0.36722
y	6.66825	-6.90300	-0.23474
z	6.66324	-5.87240	0.79084
μ [Debye]			2.29521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00966167	Eh
Final Single Point Energy	-1554.04401202
Nuclear Repulsion	2720.53621347	Eh
Dispersion correction	-0.034350353	Eh

Report data

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