Pyrimidifen_CONF302_gas

Title:	Pyrimidifen_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345867
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_CONF302_gas
Cl	0.742010	-1.778235	1.724452
O	3.140863	2.239251	-0.172078
O	-4.262766	0.163497	0.542652
N	2.997573	-0.638840	0.100343
N	2.036371	-1.063838	-1.941553
N	-0.078629	-2.104576	-2.136594
C	-0.995714	1.988093	0.191546
C	-0.176285	1.917919	1.323615
C	1.218238	1.991240	1.194652
C	-2.492162	1.849583	0.260834
C	1.783575	2.136946	-0.072548
C	-0.398102	2.135559	-1.054359
C	-2.889864	0.376483	0.367075
C	0.972338	2.216807	-1.195892
C	-0.749460	1.741869	2.702125
C	2.087673	1.899434	2.415657
C	3.796669	1.396719	-1.095278
C	4.127622	0.039351	-0.485527
C	-5.036513	0.327930	-0.617479
C	1.964868	-1.117831	-0.614459
C	0.830220	-1.689174	-0.004125
C	-0.177323	-2.184760	-0.803797
C	-1.386355	-2.881153	-0.259032
C	-6.466153	-0.056382	-0.307746
C	-1.108094	-4.365902	-0.027221
C	1.013596	-1.552992	-2.618821
H	-2.929418	2.290764	-0.638143
H	-2.915627	2.401266	1.103123
H	-1.022776	2.195632	-1.937653
H	-2.393358	-0.069032	1.233480
H	-2.513154	-0.155713	-0.519441
H	1.401149	2.353445	-2.179706
H	-1.835096	1.786649	2.720003
H	-0.460736	0.777963	3.127160
H	-0.386672	2.510184	3.387260
H	1.899805	2.727223	3.102620
H	1.891055	0.982172	2.976281
H	3.145195	1.926421	2.167850
H	3.214545	1.253368	-2.006946
H	4.727987	1.893794	-1.374796
H	4.866258	0.158984	0.307553
H	4.580958	-0.586220	-1.257883
H	2.884832	-0.586743	1.096656
H	-4.645182	-0.299463	-1.432466
H	-5.006931	1.364697	-0.980160
H	-2.189791	-2.767877	-0.986898
H	-1.719545	-2.417954	0.669871
H	-7.088950	0.063013	-1.194177
H	-6.533197	-1.094802	0.015824
H	-6.879482	0.572424	0.480676
H	-0.789494	-4.850723	-0.949448
H	-0.329185	-4.513902	0.720457
H	-2.007017	-4.871210	0.324684
H	1.087490	-1.490976	-3.699433

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	1.733116
O2	C11	1.364772
O2	C17	1.411467
O3	C19	1.404146
O3	C13	1.400375
N4	C20	1.344193
N4	C18	1.442289
N4	H43	1.004024
N5	C20	1.330115
N5	C26	1.320618
N6	C26	1.315197
N6	C22	1.338849
C7	C12	1.389664
C7	C10	1.504441
C7	C8	1.399274
C8	C9	1.402391
C8	C15	1.503267
C9	C11	1.395218
C9	C16	1.501732
C10	C13	1.529535
C10	H27	1.092700
C10	H28	1.092304
C11	C14	1.387943
C12	H29	1.083529
C12	C14	1.380123
C13	H30	1.093462
C13	H31	1.100479
C14	H32	1.081868
C15	H35	1.091482
C15	H34	1.092305
C15	H33	1.086706
C16	H37	1.092853
C16	H36	1.091992
C16	H38	1.086503
C17	H39	1.091126
C17	H40	1.092047
C17	C18	1.524393
C18	H41	1.090354
C18	H42	1.092422
C19	H45	1.098771
C19	C24	1.512449
C19	H44	1.100439
C20	C21	1.409385
C21	C22	1.378486
C22	C23	1.497829
C23	H47	1.090151
C23	C25	1.528282
C23	H46	1.090014
C24	H48	1.089904
C24	H49	1.089729
C24	H50	1.089884
C25	H52	1.089782
C25	H53	1.089604
C25	H51	1.089523
C26	H54	1.084909

Total SCF energy

	Value	Units
Total Energy	-1554.00969104	Eh
Nuclear Repulsion	2733.35140800	Eh
Electronic Energy	-4287.36109903	Eh
One Electron Energy	-7558.11993699	Eh
Two Electron Energy	3270.75883796	Eh
Potential Energy	-3102.48081792	Eh
Kinetic Energy	1548.47112689	Eh
Virial Ratio	2.00357680
Dispersion correction	-0.034439919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.01254	22.55824	0.54571
y	4.00801	-3.98053	0.02748
z	1.20241	-1.05532	0.14709
μ [Debye]			1.43827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00969104	Eh
Final Single Point Energy	-1554.04413096
Nuclear Repulsion	2733.351408	Eh
Dispersion correction	-0.034439919	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License