Pyrimidifen_CONF141_gas

Title:	Pyrimidifen_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345900
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_CONF141_gas
Cl	0.673956	-1.692744	-2.143896
O	2.368049	2.314155	0.055539
O	-4.026013	1.793640	0.526791
N	3.049430	-0.322590	-0.921579
N	2.854551	-1.343810	1.130898
N	1.047731	-2.781391	1.643566
C	-1.353612	0.532347	0.603671
C	-1.001011	1.073526	-0.636187
C	0.266390	1.650925	-0.818015
C	-2.674034	-0.139507	0.881284
C	1.152789	1.723427	0.256504
C	-0.449510	0.631628	1.655142
C	-3.713064	0.805379	1.464177
C	0.782061	1.233332	1.501705
C	-1.929635	1.027293	-1.816798
C	0.662979	2.173707	-2.169280
C	3.517455	1.651082	0.537971
C	4.043883	0.611615	-0.449254
C	-4.865966	2.797519	1.027441
C	2.390914	-1.166448	-0.102802
C	1.236104	-1.857800	-0.514716
C	0.566116	-2.637829	0.403098
C	-0.692844	-3.378763	0.072923
C	-5.140085	3.805764	-0.065648
C	-0.403970	-4.721830	-0.595784
C	2.164409	-2.144160	1.922532
H	-2.516581	-0.940067	1.609300
H	-3.079811	-0.626422	-0.007141
H	-0.715017	0.224051	2.623846
H	-3.314117	1.252858	2.387608
H	-4.612318	0.237255	1.750075
H	1.448300	1.307446	2.350626
H	-1.991804	1.999851	-2.306092
H	-1.576893	0.315189	-2.567010
H	-2.943504	0.754564	-1.546242
H	1.704115	2.483660	-2.198518
H	0.508489	1.422093	-2.946247
H	0.065527	3.042720	-2.453853
H	4.284259	2.415229	0.681786
H	3.344082	1.178739	1.505832
H	4.867964	0.074350	0.024737
H	4.448195	1.107064	-1.332380
H	2.595372	-0.098568	-1.790267
H	-4.398195	3.295863	1.889470
H	-5.813154	2.369609	1.389711
H	-1.331743	-2.771319	-0.570398
H	-1.229007	-3.542695	1.007770
H	-5.644034	3.342379	-0.913682
H	-5.779892	4.603742	0.310926
H	-4.214096	4.255670	-0.422886
H	0.111994	-4.592961	-1.546598
H	0.217171	-5.347465	0.044459
H	-1.331697	-5.259193	-0.791238
H	2.561341	-2.279221	2.923309

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	1.731324
O2	C11	1.366091
O2	C17	1.411928
O3	C13	1.397601
O3	C19	1.401408
N4	C18	1.443872
N4	C20	1.347641
N4	H43	1.005472
N5	C26	1.320432
N5	C20	1.329824
N6	C26	1.315620
N6	C22	1.338403
C7	C10	1.507306
C7	C12	1.390269
C7	C8	1.398016
C8	C15	1.502772
C8	C9	1.404548
C9	C11	1.394830
C9	C16	1.502165
C10	H27	1.093478
C10	H28	1.091348
C10	C13	1.520578
C11	C14	1.388581
C12	H29	1.083974
C12	C14	1.379260
C13	H30	1.100964
C13	H31	1.101436
C14	H32	1.081681
C15	H35	1.084210
C15	H33	1.090478
C15	H34	1.092857
C16	H38	1.092298
C16	H36	1.086688
C16	H37	1.092002
C17	C18	1.527164
C17	H40	1.090835
C17	H39	1.092058
C18	H42	1.090344
C18	H41	1.091985
C19	H44	1.100114
C19	H45	1.100687
C19	C24	1.512132
C20	C21	1.407561
C21	C22	1.378300
C22	C23	1.497658
C23	C25	1.527889
C23	H46	1.091349
C23	H47	1.090084
C24	H49	1.089922
C24	H50	1.089720
C24	H48	1.089886
C25	H53	1.089788
C25	H51	1.089437
C25	H52	1.089562
C26	H54	1.085058

Total SCF energy

	Value	Units
Total Energy	-1554.00920214	Eh
Nuclear Repulsion	2748.43285097	Eh
Electronic Energy	-4302.44205311	Eh
One Electron Energy	-7588.84716991	Eh
Two Electron Energy	3286.40511680	Eh
Potential Energy	-3102.48260984	Eh
Kinetic Energy	1548.47340770	Eh
Virial Ratio	2.00357500
Dispersion correction	-0.035306356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.04278	23.91115	-0.13163
y	12.04539	-11.74778	0.29761
z	2.30347	-2.49739	-0.19392
μ [Debye]			0.96288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00920214	Eh
Final Single Point Energy	-1554.0445085
Nuclear Repulsion	2748.43285097	Eh
Dispersion correction	-0.035306356	Eh

Report data

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