Pyrimidifen_CONF443_gas

Title:	Pyrimidifen_CONF443_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345838
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_CONF443_gas
Cl	0.405286	-1.728670	1.569184
O	3.169369	2.213272	0.033830
O	-4.254708	0.173233	-0.140323
N	2.906449	-0.668184	0.286982
N	2.253659	-1.111487	-1.869402
N	0.174547	-2.124240	-2.365546
C	-0.984564	2.021514	-0.074013
C	-0.299879	1.960759	1.144973
C	1.100887	2.014174	1.174831
C	-2.479376	1.884234	-0.171136
C	1.808394	2.134602	-0.021457
C	-0.247412	2.148225	-1.245265
C	-2.874773	0.407702	-0.098177
C	1.131456	2.212333	-1.230407
C	-1.028648	1.813834	2.451779
C	1.825720	1.922230	2.486908
C	3.912598	1.341177	-0.791209
C	4.123444	-0.017493	-0.133788
C	-4.930382	0.435143	1.061503
C	1.981780	-1.138973	-0.567831
C	0.756214	-1.677565	-0.127532
C	-0.127105	-2.175008	-1.062227
C	-1.413872	-2.848051	-0.695269
C	-6.368803	-0.011778	0.922820
C	-1.193518	-4.332966	-0.408467
C	1.337080	-1.598960	-2.685804
H	-2.828287	2.296784	-1.120275
H	-2.979740	2.462376	0.609229
H	-0.766725	2.203425	-2.194530
H	-2.425756	-0.048293	0.798081
H	-2.441487	-0.106524	-0.959539
H	1.672090	2.330748	-2.160155
H	-0.809515	0.851558	2.920039
H	-0.732508	2.586302	3.163617
H	-2.108394	1.876424	2.345294
H	1.554830	1.012084	3.028204
H	2.904666	1.933685	2.360813
H	1.573228	2.757600	3.143198
H	3.448628	1.204843	-1.769661
H	4.885935	1.809496	-0.951600
H	4.743183	0.094658	0.756369
H	4.669424	-0.658604	-0.829615
H	2.646621	-0.593488	1.254052
H	-4.902968	1.503780	1.317635
H	-4.450709	-0.097726	1.896878
H	-2.100842	-2.732525	-1.533464
H	-1.872278	-2.370636	0.170665
H	-6.870077	0.522726	0.116408
H	-6.430146	-1.079204	0.712815
H	-6.914612	0.183234	1.845894
H	-0.528872	-4.479459	0.442644
H	-2.140188	-4.821605	-0.179865
H	-0.756143	-4.835059	-1.270775
H	1.574490	-1.558133	-3.743657

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	1.733380
O2	C11	1.364367
O2	C17	1.411959
O3	C13	1.400347
O3	C19	1.403395
N4	C20	1.344381
N4	C18	1.442748
N4	H43	1.004149
N5	C20	1.329948
N5	C26	1.320704
N6	C26	1.315282
N6	C22	1.338735
C7	C8	1.399433
C7	C10	1.504241
C7	C12	1.389705
C8	C9	1.402102
C8	C15	1.503474
C9	C11	1.395053
C9	C16	1.501793
C10	H28	1.092512
C10	H27	1.092154
C10	C13	1.530297
C11	C14	1.387749
C12	C14	1.380437
C12	H29	1.083438
C13	H30	1.101284
C13	H31	1.092753
C14	H32	1.082007
C15	H34	1.091384
C15	H33	1.092365
C15	H35	1.086788
C16	H36	1.093046
C16	H37	1.086350
C16	H38	1.091930
C17	H39	1.091432
C17	H40	1.091986
C17	C18	1.524022
C18	H41	1.090428
C18	H42	1.092379
C19	H44	1.099245
C19	H45	1.100857
C19	C24	1.512622
C20	C21	1.409240
C21	C22	1.378897
C22	C23	1.497803
C23	C25	1.528327
C23	H46	1.089883
C23	H47	1.089910
C24	H50	1.089955
C24	H49	1.089616
C24	H48	1.089619
C25	H53	1.089481
C25	H52	1.089592
C25	H51	1.089773
C26	H54	1.084935

Total SCF energy

	Value	Units
Total Energy	-1554.00931579	Eh
Nuclear Repulsion	2737.21347901	Eh
Electronic Energy	-4291.22279480	Eh
One Electron Energy	-7565.78357759	Eh
Two Electron Energy	3274.56078279	Eh
Potential Energy	-3102.47957521	Eh
Kinetic Energy	1548.47025942	Eh
Virial Ratio	2.00357712
Dispersion correction	-0.034762366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.62987	22.10636	0.47649
y	4.27878	-4.21592	0.06285
z	6.87917	-5.94880	0.93036
μ [Debye]			2.66170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00931579	Eh
Final Single Point Energy	-1554.04407815
Nuclear Repulsion	2737.21347901	Eh
Dispersion correction	-0.034762366	Eh

Report data

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