Pyrimidifen_CONF504_gas

Title:	Pyrimidifen_CONF504_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345822
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_CONF504_gas
Cl	-0.174742	-0.453003	-2.034048
O	3.152792	1.867095	0.834678
O	-4.412009	0.137469	0.440265
N	2.721697	-0.087635	-1.338299
N	2.940112	-2.106540	-0.259284
N	1.137452	-3.625330	-0.073546
C	-0.938084	1.292481	1.347277
C	-0.441196	2.427384	0.696985
C	0.938235	2.593982	0.509298
C	-2.408729	1.037728	1.546017
C	1.822584	1.625955	0.993835
C	-0.029774	0.347493	1.808582
C	-3.066397	0.490150	0.277828
C	1.333016	0.503918	1.650238
C	-1.361081	3.495202	0.171586
C	1.457066	3.815631	-0.196085
C	4.038772	0.799068	0.580766
C	4.012457	0.364994	-0.879297
C	-5.306162	1.215909	0.511648
C	2.173908	-1.248583	-0.929241
C	0.831631	-1.575864	-1.189036
C	0.338901	-2.783511	-0.734894
C	-1.091063	-3.187294	-0.954193
C	-6.719802	0.676877	0.491771
C	-1.444008	-4.563736	-0.419137
C	2.381575	-3.240684	0.119913
H	-2.918677	1.944112	1.882489
H	-2.543591	0.305825	2.345907
H	-0.396575	-0.535470	2.318539
H	-2.541679	-0.418448	-0.023471
H	-2.943254	1.207235	-0.548015
H	1.997061	-0.250915	2.048824
H	-2.394159	3.348970	0.476404
H	-1.062134	4.486092	0.516937
H	-1.352117	3.527854	-0.920610
H	0.939472	3.982433	-1.142418
H	1.307356	4.715765	0.405135
H	2.520365	3.748074	-0.406158
H	5.036212	1.173796	0.817911
H	3.858930	-0.060667	1.229374
H	4.748529	-0.427690	-1.019180
H	4.307771	1.198504	-1.517617
H	2.092206	0.605418	-1.705129
H	-5.153285	1.901796	-0.335741
H	-5.153893	1.808093	1.424682
H	-1.310987	-3.130145	-2.023846
H	-1.736846	-2.432607	-0.495520
H	-6.916593	0.122985	-0.425640
H	-6.896453	0.010222	1.335375
H	-7.436859	1.495071	0.554247
H	-2.492987	-4.778864	-0.620557
H	-0.842276	-5.341210	-0.885496
H	-1.284168	-4.630941	0.654838
H	3.023133	-3.930585	0.658084

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	1.728482
O2	C17	1.410714
O2	C11	1.361225
O3	C13	1.400515
O3	C19	1.402725
N4	C18	1.442781
N4	C20	1.347294
N4	H43	1.005557
N5	C26	1.319862
N5	C20	1.331165
N6	C26	1.316519
N6	C22	1.335561
C7	C10	1.505720
C7	C8	1.399208
C7	C12	1.389544
C8	C15	1.504150
C8	C9	1.402074
C9	C11	1.397829
C9	C16	1.503056
C10	H27	1.093066
C10	H28	1.092563
C10	C13	1.529926
C11	C14	1.389068
C12	H29	1.083616
C12	C14	1.380847
C13	H30	1.091632
C13	H31	1.100632
C14	H32	1.081480
C15	H34	1.091100
C15	H33	1.086990
C15	H35	1.092721
C16	H36	1.091454
C16	H37	1.092758
C16	H38	1.085956
C17	C18	1.523449
C17	H39	1.091579
C17	H40	1.091870
C18	H42	1.090597
C18	H41	1.090742
C19	C24	1.513053
C19	H44	1.100854
C19	H45	1.098863
C20	C21	1.405814
C21	C22	1.381101
C22	C23	1.501975
C23	C25	1.518370
C23	H46	1.093522
C23	H47	1.094061
C24	H50	1.089732
C24	H49	1.089634
C24	H48	1.089571
C25	H53	1.087882
C25	H51	1.089590
C25	H52	1.088135
C26	H54	1.084983

Total SCF energy

	Value	Units
Total Energy	-1554.00922948	Eh
Nuclear Repulsion	2682.82550713	Eh
Electronic Energy	-4236.83473661	Eh
One Electron Energy	-7457.02864179	Eh
Two Electron Energy	3220.19390517	Eh
Potential Energy	-3102.47491953	Eh
Kinetic Energy	1548.46569005	Eh
Virial Ratio	2.00358002
Dispersion correction	-0.032341070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.80335	23.96116	0.15781
y	10.09621	-9.13335	0.96286
z	7.42355	-7.79140	-0.36785
μ [Debye]			2.65044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00922948	Eh
Final Single Point Energy	-1554.04157055
Nuclear Repulsion	2682.82550713	Eh
Dispersion correction	-0.032341070	Eh

Report data

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