Pyrimidifen_CONF428_gas

Title:	Pyrimidifen_CONF428_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345841
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_CONF428_gas
Cl	-0.090122	-1.567888	1.061891
O	3.169571	2.078239	0.102458
O	-4.437399	0.751512	0.709183
N	2.727981	-0.838388	0.320480
N	2.560173	-1.532641	-1.864870
N	0.578648	-2.493609	-2.724101
C	-0.991294	2.049760	0.185427
C	-0.247314	2.328196	1.337049
C	1.154688	2.309828	1.301037
C	-2.496892	2.018784	0.170944
C	1.808766	2.025290	0.099424
C	-0.306408	1.761221	-0.988726
C	-3.036989	0.703632	0.711229
C	1.073161	1.752459	-1.046864
C	-0.915683	2.637484	2.648040
C	1.939964	2.602877	2.548986
C	3.909040	1.131478	-0.637235
C	4.004219	-0.207859	0.081625
C	-5.066475	-0.485166	0.913145
C	1.992844	-1.378762	-0.670227
C	0.660797	-1.788018	-0.479887
C	-0.025244	-2.342149	-1.542657
C	-1.456767	-2.779915	-1.418681
C	-4.890259	-1.057519	2.310757
C	-2.012360	-3.465321	-2.654800
C	1.826630	-2.083989	-2.813064
H	-2.853294	2.149868	-0.853174
H	-2.921340	2.847018	0.742821
H	-0.867701	1.544954	-1.890066
H	-2.635969	0.522220	1.718268
H	-2.669082	-0.121966	0.083288
H	1.559819	1.541930	-1.989749
H	-0.736686	1.847269	3.381317
H	-0.531453	3.560972	3.084176
H	-1.992828	2.749720	2.558192
H	1.815681	3.642070	2.862365
H	1.607976	1.984031	3.384855
H	3.004515	2.436779	2.413068
H	3.516320	0.986062	-1.646076
H	4.912381	1.548385	-0.741743
H	4.485496	-0.072868	1.051017
H	4.636235	-0.875471	-0.505264
H	2.240396	-0.589386	1.163972
H	-4.719643	-1.220963	0.171384
H	-6.127760	-0.317040	0.719327
H	-2.061860	-1.900976	-1.173332
H	-1.550025	-3.436243	-0.549513
H	-3.856656	-1.335575	2.519539
H	-5.210503	-0.343521	3.069952
H	-5.495436	-1.958028	2.421457
H	-3.048885	-3.754305	-2.482534
H	-1.981435	-2.813591	-3.524881
H	-1.448595	-4.362370	-2.902863
H	2.307959	-2.204826	-3.777877

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	1.728993
O2	C17	1.410786
O2	C11	1.361838
O3	C13	1.401230
O3	C19	1.402394
N4	C18	1.443399
N4	H43	1.005594
N4	C20	1.346822
N5	C20	1.331433
N5	C26	1.319523
N6	C22	1.335453
N6	C26	1.316496
C7	C12	1.389589
C7	C10	1.505986
C7	C8	1.399023
C8	C9	1.402585
C8	C15	1.503687
C9	C16	1.503301
C9	C11	1.397374
C10	C13	1.520933
C10	H27	1.092256
C10	H28	1.092324
C11	C14	1.389074
C12	C14	1.380821
C12	H29	1.083621
C13	H30	1.099025
C13	H31	1.100581
C14	H32	1.081753
C15	H34	1.091182
C15	H33	1.092783
C15	H35	1.086697
C16	H36	1.092508
C16	H38	1.085970
C16	H37	1.091725
C17	H39	1.092307
C17	H40	1.091525
C17	C18	1.523037
C18	H42	1.090683
C18	H41	1.090675
C19	H45	1.091860
C19	C24	1.520513
C19	H44	1.100863
C20	C21	1.406438
C21	C22	1.381012
C22	C23	1.502088
C23	H47	1.093122
C23	C25	1.518702
C23	H46	1.094928
C24	H48	1.090523
C24	H50	1.090601
C24	H49	1.090287
C25	H52	1.087543
C25	H51	1.089757
C25	H53	1.088147
C26	H54	1.084962

Total SCF energy

	Value	Units
Total Energy	-1554.00938417	Eh
Nuclear Repulsion	2705.31004218	Eh
Electronic Energy	-4259.31942635	Eh
One Electron Energy	-7501.89016940	Eh
Two Electron Energy	3242.57074305	Eh
Potential Energy	-3102.47372642	Eh
Kinetic Energy	1548.46434225	Eh
Virial Ratio	2.00358099
Dispersion correction	-0.032883167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.27695	19.63628	0.35933
y	4.54428	-4.79863	-0.25435
z	7.23668	-6.51707	0.71961
μ [Debye]			2.14425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00938417	Eh
Final Single Point Energy	-1554.04226734
Nuclear Repulsion	2705.31004218	Eh
Dispersion correction	-0.032883167	Eh

Report data

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