Pyrimidifen_CONF460_gas

Title:	Pyrimidifen_CONF460_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345833
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_CONF460_gas
Cl	-0.170836	-0.198592	-2.071912
O	3.232787	1.700168	1.011833
O	-4.447157	0.842708	0.189142
N	2.722177	-0.098745	-1.283673
N	2.754898	-2.187534	-0.319464
N	0.831287	-3.561370	-0.251513
C	-0.909474	1.465345	1.341978
C	-0.290331	2.580175	0.764943
C	1.104629	2.630710	0.632141
C	-2.404132	1.334185	1.470526
C	1.880890	1.568508	1.104261
C	-0.105943	0.422768	1.787048
C	-3.049437	0.921872	0.145694
C	1.270748	0.465125	1.686125
C	-1.091405	3.750469	0.264295
C	1.755132	3.827631	-0.003147
C	4.033879	0.575929	0.721707
C	4.026221	0.232540	-0.762669
C	-4.954767	-0.290603	0.843735
C	2.077009	-1.234349	-0.955684
C	0.720176	-1.438920	-1.262665
C	0.120238	-2.622194	-0.880975
C	-1.334011	-2.889422	-1.143287
C	-6.449515	-0.355139	0.619679
C	-1.830846	-4.225857	-0.620768
C	2.097910	-3.291106	-0.015158
H	-2.862617	2.262518	1.819781
H	-2.623803	0.587098	2.237455
H	-0.567969	-0.447704	2.237910
H	-2.609949	-0.030600	-0.184035
H	-2.804624	1.656808	-0.624922
H	1.851603	-0.362479	2.070091
H	-1.053381	3.824952	-0.825237
H	-2.140346	3.694305	0.543256
H	-0.705991	4.693056	0.655780
H	1.289693	4.074268	-0.958977
H	1.661294	4.714259	0.628421
H	2.815603	3.673411	-0.178825
H	5.049610	0.847828	1.014977
H	3.756498	-0.302126	1.308794
H	4.711255	-0.599498	-0.932005
H	4.397611	1.080927	-1.338907
H	2.157445	0.657936	-1.629900
H	-4.745258	-0.263542	1.922081
H	-4.478214	-1.204733	0.456271
H	-1.515963	-2.811102	-2.219318
H	-1.916759	-2.075195	-0.701434
H	-6.869315	-1.224596	1.125546
H	-6.943994	0.533241	1.011976
H	-6.684568	-0.434204	-0.441435
H	-2.892317	-4.336070	-0.841748
H	-1.300631	-5.058551	-1.078704
H	-1.697580	-4.310595	0.456074
H	2.669546	-4.059275	0.495097

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	1.728351
O2	C17	1.410615
O2	C11	1.361434
O3	C13	1.400634
O3	C19	1.403764
N4	C18	1.442819
N4	C20	1.346631
N4	H43	1.005665
N5	C26	1.319889
N5	C20	1.331492
N6	C26	1.316526
N6	C22	1.335614
C7	C8	1.399698
C7	C10	1.505898
C7	C12	1.389502
C8	C9	1.402178
C8	C15	1.503980
C9	C11	1.397767
C9	C16	1.503118
C10	H28	1.092966
C10	H27	1.092698
C10	C13	1.530229
C11	C14	1.388630
C12	C14	1.381035
C12	H29	1.083728
C13	H30	1.099579
C13	H31	1.092663
C14	H32	1.081550
C15	H34	1.086854
C15	H33	1.092737
C15	H35	1.090997
C16	H36	1.091363
C16	H37	1.092608
C16	H38	1.085931
C17	H39	1.091625
C17	C18	1.523597
C17	H40	1.092059
C18	H41	1.090978
C18	H42	1.090753
C19	H44	1.098843
C19	H45	1.101301
C19	C24	1.512824
C20	C21	1.406088
C21	C22	1.380489
C22	C23	1.501685
C23	H46	1.094113
C23	C25	1.518529
C23	H47	1.094438
C24	H50	1.089708
C24	H48	1.089995
C24	H49	1.089782
C25	H51	1.089816
C25	H52	1.088215
C25	H53	1.088361
C26	H54	1.084994

Total SCF energy

	Value	Units
Total Energy	-1554.00936861	Eh
Nuclear Repulsion	2693.17055627	Eh
Electronic Energy	-4247.17992488	Eh
One Electron Energy	-7477.59219109	Eh
Two Electron Energy	3230.41226621	Eh
Potential Energy	-3102.47124520	Eh
Kinetic Energy	1548.46187659	Eh
Virial Ratio	2.00358258
Dispersion correction	-0.032610875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.22731	22.58558	0.35828
y	4.90722	-4.61908	0.28814
z	8.78923	-8.93392	-0.14468
μ [Debye]			1.22513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00936861	Eh
Final Single Point Energy	-1554.04197948
Nuclear Repulsion	2693.17055627	Eh
Dispersion correction	-0.032610875	Eh

Report data

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