Pyrimidifen_CONF132_gas

Title:	Pyrimidifen_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345903
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_CONF132_gas
Cl	0.304874	-1.967454	1.578028
O	3.186289	1.998632	-0.166457
O	-4.211811	0.507905	1.469137
N	2.884216	-0.915010	0.462426
N	2.218100	-1.010726	-1.741840
N	0.051066	-1.717466	-2.363923
C	-0.859328	1.965991	0.799236
C	-0.434412	2.051898	-0.531809
C	0.932770	2.050443	-0.844927
C	-2.310179	1.918730	1.199461
C	1.871156	1.959257	0.185853
C	0.103602	1.886825	1.796647
C	-2.879031	0.518156	1.036577
C	1.453728	1.886245	1.507864
C	-1.421954	2.133463	-1.663437
C	1.385420	2.183713	-2.271403
C	4.127479	1.236976	0.546339
C	4.119773	-0.237869	0.160721
C	-4.901143	-0.685901	1.208487
C	1.936131	-1.190858	-0.455247
C	0.667887	-1.684206	-0.091734
C	-0.259277	-1.937818	-1.083207
C	-1.623773	-2.489558	-0.784471
C	-4.492913	-1.849572	2.098674
C	-2.626692	-2.309430	-1.911460
C	1.267814	-1.280803	-2.613527
H	-2.913868	2.628684	0.629968
H	-2.406198	2.214468	2.246656
H	-0.211147	1.831192	2.831966
H	-2.253879	-0.181930	1.608051
H	-2.810422	0.209605	-0.018763
H	2.164236	1.851641	2.323074
H	-2.443034	2.281976	-1.321203
H	-1.187100	2.956658	-2.339408
H	-1.412297	1.219341	-2.262939
H	0.763879	1.597330	-2.946931
H	1.324025	3.223855	-2.602988
H	2.412208	1.857484	-2.405410
H	5.104996	1.652640	0.293397
H	4.017491	1.348035	1.630792
H	4.939846	-0.732178	0.690543
H	4.310247	-0.344926	-0.905032
H	2.606321	-0.972082	1.427577
H	-4.789754	-0.973599	0.151856
H	-5.959046	-0.464211	1.364857
H	-2.005868	-2.034452	0.129792
H	-1.512229	-3.553273	-0.548307
H	-3.461542	-2.163732	1.932935
H	-4.601045	-1.592576	3.152506
H	-5.129140	-2.712181	1.896659
H	-3.590720	-2.726163	-1.619334
H	-2.775037	-1.254693	-2.144120
H	-2.302153	-2.801126	-2.825273
H	1.518924	-1.118087	-3.656460

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	1.732083
O2	C11	1.362075
O2	C17	1.405004
O3	C13	1.401255
O3	C19	1.402958
N4	C18	1.440884
N4	H43	1.005982
N4	C20	1.347991
N5	C20	1.329389
N5	C26	1.317506
N6	C22	1.336077
N6	C26	1.316606
C7	C10	1.505783
C7	C8	1.399862
C7	C12	1.388643
C8	C15	1.504152
C8	C9	1.402580
C9	C11	1.396922
C9	C16	1.502493
C10	H27	1.092153
C10	C13	1.520438
C10	H28	1.092382
C11	C14	1.388269
C12	C14	1.380665
C12	H29	1.083535
C13	H30	1.098871
C13	H31	1.101659
C14	H32	1.081936
C15	H35	1.093213
C15	H33	1.087099
C15	H34	1.090754
C16	H38	1.085669
C16	H37	1.093441
C16	H36	1.089264
C17	H40	1.095660
C17	C18	1.524444
C17	H39	1.091923
C18	H41	1.094337
C18	H42	1.087920
C19	H45	1.092134
C19	H44	1.100748
C19	C24	1.520926
C20	C21	1.408537
C21	C22	1.380931
C22	C23	1.501835
C23	H46	1.090410
C23	H47	1.095311
C23	C25	1.519341
C24	H49	1.090092
C24	H48	1.090822
C24	H50	1.090729
C25	H53	1.087265
C25	H52	1.090233
C25	H51	1.090116
C26	H54	1.085008

Total SCF energy

	Value	Units
Total Energy	-1554.00657312	Eh
Nuclear Repulsion	2773.10763994	Eh
Electronic Energy	-4327.11421306	Eh
One Electron Energy	-7637.70217018	Eh
Two Electron Energy	3310.58795711	Eh
Potential Energy	-3102.47295042	Eh
Kinetic Energy	1548.46637730	Eh
Virial Ratio	2.00357786
Dispersion correction	-0.036905935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.36589	22.01950	0.65361
y	4.21468	-4.65479	-0.44010
z	-5.32603	5.92142	0.59539
μ [Debye]			2.51032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00657312	Eh
Final Single Point Energy	-1554.04347906
Nuclear Repulsion	2773.10763994	Eh
Dispersion correction	-0.036905935	Eh

Report data

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