Pyrimidifen_CONF446_gas

Title:	Pyrimidifen_CONF446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345836
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_CONF446_gas
Cl	-0.503739	-1.412791	0.764332
O	3.058145	1.968498	0.293941
O	-3.167270	0.449865	1.368444
N	2.427424	-0.932050	0.377687
N	2.481528	-1.676921	-1.799736
N	0.561498	-2.557443	-2.863447
C	-1.089819	2.189904	0.109505
C	-0.410366	2.439520	1.306167
C	0.989229	2.351739	1.356366
C	-2.586687	2.301319	-0.030977
C	1.698306	1.995282	0.204418
C	-0.352898	1.838745	-1.013571
C	-3.323274	0.976334	0.083315
C	1.023480	1.738695	-0.981623
C	-1.168316	2.837018	2.544659
C	1.726106	2.652066	2.634389
C	3.793324	0.990194	-0.406841
C	3.750777	-0.365812	0.285230
C	-3.857999	-0.753407	1.569002
C	1.786803	-1.452166	-0.686465
C	0.416736	-1.767972	-0.650379
C	-0.168728	-2.324495	-1.769666
C	-1.628938	-2.675192	-1.802293
C	-3.576502	-1.256430	2.966410
C	-2.099223	-3.280839	-3.113171
C	1.833042	-2.218811	-2.813460
H	-2.817551	2.708093	-1.019481
H	-3.006988	3.011375	0.683297
H	-0.866591	1.648793	-1.949386
H	-2.937168	0.275879	-0.673945
H	-4.388724	1.134583	-0.147466
H	1.554622	1.477091	-1.886776
H	-2.141778	2.358577	2.593115
H	-0.638983	2.563956	3.454663
H	-1.323050	3.918720	2.581634
H	1.465909	3.639198	3.019126
H	1.479521	1.933389	3.419689
H	2.802859	2.630688	2.499193
H	3.476122	0.888988	-1.447775
H	4.824958	1.346944	-0.423057
H	4.138711	-0.273346	1.300585
H	4.403074	-1.055087	-0.251870
H	1.853612	-0.637811	1.150131
H	-3.547932	-1.506436	0.829944
H	-4.940074	-0.606588	1.431763
H	-2.204422	-1.771132	-1.577692
H	-1.843183	-3.355953	-0.972906
H	-2.512937	-1.442029	3.112698
H	-3.901495	-0.537288	3.717527
H	-4.107605	-2.191517	3.143187
H	-3.163022	-3.510474	-3.053719
H	-1.945580	-2.599394	-3.947724
H	-1.566035	-4.200709	-3.344958
H	2.416714	-2.398274	-3.710232

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	1.724771
O2	C17	1.410199
O2	C11	1.363046
O3	C13	1.397520
O3	C19	1.401854
N4	C20	1.346601
N4	C18	1.442372
N4	H43	1.006234
N5	C20	1.331364
N5	C26	1.319778
N6	C22	1.335609
N6	C26	1.316812
C7	C10	1.507568
C7	C8	1.398558
C7	C12	1.388404
C8	C9	1.403243
C8	C15	1.505442
C9	C16	1.505499
C9	C11	1.398870
C10	H27	1.093574
C10	C13	1.520266
C10	H28	1.091339
C11	C14	1.388496
C12	C14	1.380379
C12	H29	1.084303
C13	H31	1.101584
C13	H30	1.101434
C14	H32	1.081596
C15	H35	1.093338
C15	H34	1.087595
C15	H33	1.085763
C16	H37	1.092702
C16	H38	1.085418
C16	H36	1.090942
C17	H40	1.091697
C17	C18	1.522999
C17	H39	1.092888
C18	H41	1.090866
C18	H42	1.090444
C19	C24	1.511629
C19	H45	1.100580
C19	H44	1.099728
C20	C21	1.406456
C21	C22	1.380322
C22	C23	1.502087
C23	H47	1.094175
C23	C25	1.518676
C23	H46	1.094967
C24	H49	1.089478
C24	H48	1.089503
C24	H50	1.089820
C25	H52	1.088325
C25	H51	1.089924
C25	H53	1.088198
C26	H54	1.084933

Total SCF energy

	Value	Units
Total Energy	-1554.01033275	Eh
Nuclear Repulsion	2749.81680241	Eh
Electronic Energy	-4303.82713517	Eh
One Electron Energy	-7591.43129565	Eh
Two Electron Energy	3287.60416049	Eh
Potential Energy	-3102.48538884	Eh
Kinetic Energy	1548.47505609	Eh
Virial Ratio	2.00357466
Dispersion correction	-0.033778787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.42843	17.12056	-0.30787
y	5.51239	-5.52160	-0.00921
z	6.99351	-6.53163	0.46189
μ [Debye]			1.41112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.01033275	Eh
Final Single Point Energy	-1554.04411154
Nuclear Repulsion	2749.81680241	Eh
Dispersion correction	-0.033778787	Eh

Report data

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