Pyrimidifen_CONF205_gas

Title:	Pyrimidifen_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345886
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_CONF205_gas
Cl	0.265251	-2.078740	1.472468
O	3.255040	2.166930	0.412499
O	-4.209174	0.130010	1.006899
N	2.880165	-0.920885	0.560915
N	2.265992	-0.720998	-1.651267
N	0.102425	-1.302891	-2.406695
C	-0.860843	1.600103	0.270452
C	-0.155056	2.033773	-0.860184
C	1.232275	2.215991	-0.811601
C	-2.329704	1.282639	0.160850
C	1.900250	1.999024	0.396413
C	-0.170701	1.444641	1.463994
C	-2.920789	0.554809	1.353408
C	1.193663	1.654866	1.537447
C	-0.895965	2.258876	-2.149752
C	1.996269	2.628078	-2.038630
C	4.053467	1.219228	1.077923
C	4.093291	-0.153976	0.413678
C	-4.857396	-0.577875	2.028361
C	1.952824	-1.064939	-0.406888
C	0.671049	-1.586065	-0.138690
C	-0.242055	-1.675978	-1.168601
C	-1.628317	-2.216441	-0.989299
C	-6.220193	-1.013516	1.538705
C	-1.651775	-3.742997	-1.056871
C	1.332282	-0.862679	-2.571250
H	-2.493222	0.656728	-0.721445
H	-2.907620	2.196455	-0.014994
H	-0.689560	1.142207	2.363791
H	-2.950582	1.213382	2.235537
H	-2.289058	-0.305091	1.625161
H	1.696928	1.534034	2.488179
H	-1.018527	1.324198	-2.704463
H	-1.892913	2.662410	-1.977735
H	-0.380755	2.958988	-2.803204
H	1.717498	2.027334	-2.903751
H	1.798938	3.671941	-2.293750
H	3.067708	2.523772	-1.902052
H	5.064051	1.632167	1.065099
H	3.776267	1.116199	2.134816
H	4.921378	-0.713907	0.859100
H	4.306472	-0.052342	-0.648726
H	2.579992	-1.123991	1.499391
H	-4.962145	0.045539	2.929157
H	-4.266600	-1.457773	2.326010
H	-2.245628	-1.804522	-1.787429
H	-2.055736	-1.882467	-0.043220
H	-6.742356	-1.565118	2.320383
H	-6.833112	-0.154988	1.265544
H	-6.135574	-1.662172	0.667155
H	-2.673357	-4.111693	-0.966926
H	-1.249986	-4.096839	-2.005783
H	-1.065018	-4.188042	-0.253890
H	1.612074	-0.575590	-3.579729

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	1.732983
O2	C17	1.406561
O2	C11	1.365250
O3	C13	1.400164
O3	C19	1.401670
N4	H43	1.006028
N4	C18	1.442741
N4	C20	1.348093
N5	C20	1.328476
N5	C26	1.318430
N6	C22	1.338184
N6	C26	1.316592
C7	C10	1.506768
C7	C8	1.401621
C7	C12	1.387446
C8	C9	1.400090
C8	C15	1.504195
C9	C11	1.397341
C9	C16	1.503031
C10	C13	1.517008
C10	H28	1.095430
C10	H27	1.094051
C11	C14	1.385521
C12	C14	1.382418
C12	H29	1.081811
C13	H30	1.101253
C13	H31	1.101073
C14	H32	1.082482
C15	H33	1.093777
C15	H35	1.087473
C15	H34	1.089190
C16	H37	1.092555
C16	H38	1.085134
C16	H36	1.089514
C17	H39	1.091771
C17	H40	1.097487
C17	C18	1.525941
C18	H41	1.094373
C18	H42	1.088337
C19	H45	1.100843
C19	C24	1.512204
C19	H44	1.100478
C20	C21	1.409415
C21	C22	1.379333
C22	C23	1.498657
C23	H47	1.090546
C23	C25	1.528231
C23	H46	1.089845
C24	H49	1.089659
C24	H48	1.089926
C24	H50	1.089731
C25	H51	1.089797
C25	H52	1.089529
C25	H53	1.089554
C26	H54	1.085234

Total SCF energy

	Value	Units
Total Energy	-1554.00587144	Eh
Nuclear Repulsion	2767.83366621	Eh
Electronic Energy	-4321.83953764	Eh
One Electron Energy	-7627.33270239	Eh
Two Electron Energy	3305.49316475	Eh
Potential Energy	-3102.47181031	Eh
Kinetic Energy	1548.46593887	Eh
Virial Ratio	2.00357769
Dispersion correction	-0.036292007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.47319	21.90466	0.43148
y	4.09588	-4.45236	-0.35648
z	-2.86138	3.92436	1.06299
μ [Debye]			3.05354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00587144	Eh
Final Single Point Energy	-1554.04216344
Nuclear Repulsion	2767.83366621	Eh
Dispersion correction	-0.036292007	Eh

Report data

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