Pyrimidifen_CONF182_gas

Title:	Pyrimidifen_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345889
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_CONF182_gas
Cl	2.829595	-2.938086	-0.527433
O	2.950215	1.780104	-0.505103
O	-4.716766	1.622965	0.429576
N	2.962596	-0.493970	1.203117
N	0.701055	-0.423554	1.647376
N	-0.807451	-1.993481	0.725050
C	-1.165090	2.333050	-0.417566
C	-0.578014	1.425260	-1.308738
C	0.809643	1.236589	-1.316648
C	-2.654647	2.535696	-0.331755
C	1.604579	1.980098	-0.442347
C	-0.341069	3.054856	0.435505
C	-3.333032	1.412665	0.437700
C	1.031106	2.893794	0.428364
C	-1.415095	0.614785	-2.259710
C	1.438509	0.251037	-2.259943
C	3.699976	1.803329	0.682767
C	3.207105	0.817740	1.742837
C	-5.431820	0.638297	1.126036
C	1.727208	-1.011036	1.042024
C	1.497424	-2.164782	0.267439
C	0.206811	-2.633748	0.133233
C	-0.141783	-3.835890	-0.691281
C	-6.909853	0.950312	1.049890
C	-0.330851	-3.482011	-2.164673
C	-0.496137	-0.934482	1.446338
H	-3.105267	2.615547	-1.323795
H	-2.865881	3.482343	0.170323
H	-0.783633	3.767687	1.120936
H	-2.941656	1.393553	1.467260
H	-3.079339	0.437746	-0.006417
H	1.640986	3.489261	1.095739
H	-1.477544	-0.427493	-1.937595
H	-2.434494	0.983431	-2.340618
H	-0.993623	0.614671	-3.265160
H	0.849019	-0.661743	-2.334553
H	1.518814	0.664140	-3.268894
H	2.440670	-0.031666	-1.949656
H	4.716817	1.549003	0.374916
H	3.753016	2.804694	1.128782
H	2.283090	1.159186	2.204437
H	3.960777	0.768698	2.534752
H	3.710362	-0.938495	0.697824
H	-5.111159	0.596383	2.178042
H	-5.235100	-0.357956	0.702308
H	-1.069129	-4.246332	-0.292677
H	0.625979	-4.604117	-0.592700
H	-7.130274	1.922356	1.490633
H	-7.258145	0.958423	0.017336
H	-7.481268	0.197267	1.592260
H	-0.628440	-4.361960	-2.734413
H	-1.109028	-2.729369	-2.287635
H	0.587876	-3.097122	-2.606253
H	-1.317757	-0.423552	1.935842

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	1.733349
O2	C17	1.404890
O2	C11	1.361863
O3	C19	1.402116
O3	C13	1.399647
N4	C20	1.348885
N4	H43	1.006021
N4	C18	1.439328
N5	C20	1.328373
N5	C26	1.317092
N6	C26	1.318579
N6	C22	1.337504
C7	C12	1.388432
C7	C8	1.401045
C7	C10	1.505725
C8	C15	1.503969
C8	C9	1.400447
C9	C16	1.502195
C9	C11	1.396113
C10	H28	1.092173
C10	H27	1.092510
C10	C13	1.521008
C11	C14	1.386308
C12	C14	1.381614
C12	H29	1.083424
C13	H30	1.101605
C13	H31	1.100939
C14	H32	1.082554
C15	H33	1.092704
C15	H35	1.090215
C15	H34	1.087024
C16	H37	1.093199
C16	H38	1.086520
C16	H36	1.089143
C17	C18	1.529070
C17	H40	1.097486
C17	H39	1.092437
C18	H42	1.094329
C18	H41	1.087871
C19	C24	1.512525
C19	H44	1.100589
C19	H45	1.100347
C20	C21	1.408514
C21	C22	1.379718
C22	C23	1.498828
C23	H47	1.090573
C23	C25	1.527043
C23	H46	1.089641
C24	H48	1.089821
C24	H49	1.089743
C24	H50	1.089843
C25	H53	1.089583
C25	H51	1.089712
C25	H52	1.089564
C26	H54	1.084308

Total SCF energy

	Value	Units
Total Energy	-1554.00927132	Eh
Nuclear Repulsion	2699.30116606	Eh
Electronic Energy	-4253.31043737	Eh
One Electron Energy	-7490.18291596	Eh
Two Electron Energy	3236.87247859	Eh
Potential Energy	-3102.48080849	Eh
Kinetic Energy	1548.47153718	Eh
Virial Ratio	2.00357626
Dispersion correction	-0.034378239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.54778	30.48116	0.93339
y	8.51396	-8.77197	-0.25801
z	-4.79119	5.08393	0.29274
μ [Debye]			2.57147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00927132	Eh
Final Single Point Energy	-1554.04364956
Nuclear Repulsion	2699.30116606	Eh
Dispersion correction	-0.034378239	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License