Pyrimidifen_CONF275_gas

Title:	Pyrimidifen_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345873
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_CONF275_gas
Cl	1.370003	-2.230530	1.846622
O	2.598548	2.232380	-0.486714
O	-4.825304	1.316348	1.242543
N	3.402139	-0.497017	0.488177
N	2.743166	-1.028848	-1.655655
N	0.969903	-2.532746	-2.082358
C	-1.217586	0.896155	0.477018
C	-0.815211	1.043016	-0.856087
C	0.485994	1.463861	-1.163598
C	-2.617257	0.511714	0.875358
C	1.374964	1.758555	-0.126085
C	-0.300223	1.178554	1.479968
C	-3.538421	1.721915	0.871820
C	0.980345	1.611496	1.196636
C	-1.750874	0.738113	-1.994402
C	0.915233	1.634120	-2.593303
C	3.734318	1.956385	0.292528
C	4.288998	0.555366	0.063553
C	-5.759757	2.360652	1.252869
C	2.584556	-1.172564	-0.344839
C	1.585619	-2.040135	0.138711
C	0.792180	-2.711717	-0.767895
C	-0.317721	-3.629704	-0.357681
C	-7.109933	1.812265	1.658230
C	-1.602519	-2.855129	-0.072721
C	1.930988	-1.708845	-2.441701
H	-2.605652	0.082412	1.880076
H	-3.031294	-0.260105	0.224030
H	-0.598160	1.066638	2.515792
H	-3.542191	2.187206	-0.126459
H	-3.145103	2.482777	1.563359
H	1.647520	1.843497	2.015763
H	-1.803109	1.566557	-2.702188
H	-1.411982	-0.136961	-2.554478
H	-2.766258	0.534072	-1.665535
H	1.995885	1.623572	-2.696075
H	0.518954	0.842062	-3.227371
H	0.553715	2.581358	-3.002550
H	4.490630	2.681705	-0.014591
H	3.559260	2.127888	1.360585
H	5.233806	0.468106	0.608121
H	4.507010	0.409796	-0.992507
H	3.197938	-0.565455	1.470640
H	-5.828134	2.831622	0.260415
H	-5.451166	3.153095	1.951433
H	-0.032887	-4.210137	0.521097
H	-0.483108	-4.330858	-1.175531
H	-7.450635	1.049255	0.958609
H	-7.072222	1.369065	2.653091
H	-7.851559	2.610839	1.673070
H	-1.470903	-2.156239	0.752056
H	-1.912941	-2.286771	-0.949618
H	-2.411986	-3.536236	0.189095
H	2.076700	-1.570107	-3.507987

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	1.731964
O2	C11	1.360780
O2	C17	1.404765
O3	C19	1.401385
O3	C13	1.399281
N4	C18	1.440255
N4	C20	1.348600
N4	H43	1.005791
N5	C20	1.328175
N5	C26	1.319052
N6	C26	1.315912
N6	C22	1.338443
C7	C12	1.388241
C7	C8	1.400230
C7	C10	1.505174
C8	C15	1.504723
C8	C9	1.401716
C9	C11	1.397693
C9	C16	1.502428
C10	H27	1.092654
C10	H28	1.091494
C10	C13	1.520902
C11	C14	1.388143
C12	C14	1.381148
C12	H29	1.083616
C13	H30	1.101395
C13	H31	1.100834
C14	H32	1.081627
C15	H34	1.092835
C15	H35	1.086642
C15	H33	1.090875
C16	H36	1.085579
C16	H38	1.093361
C16	H37	1.089236
C17	C18	1.524124
C17	H40	1.095812
C17	H39	1.091979
C18	H41	1.093998
C18	H42	1.088110
C19	H45	1.100539
C19	C24	1.512621
C19	H44	1.100660
C20	C21	1.408679
C21	C22	1.379312
C22	C23	1.497617
C23	C25	1.527048
C23	H47	1.089885
C23	H46	1.091001
C24	H50	1.089931
C24	H49	1.089769
C24	H48	1.089831
C25	H53	1.089812
C25	H51	1.089049
C25	H52	1.090111
C26	H54	1.085102

Total SCF energy

	Value	Units
Total Energy	-1554.00940590	Eh
Nuclear Repulsion	2697.35626161	Eh
Electronic Energy	-4251.36566751	Eh
One Electron Energy	-7486.44650244	Eh
Two Electron Energy	3235.08083493	Eh
Potential Energy	-3102.48246285	Eh
Kinetic Energy	1548.47305695	Eh
Virial Ratio	2.00357536
Dispersion correction	-0.034271167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.32396	31.80037	0.47641
y	15.04597	-14.41089	0.63509
z	-4.44695	5.16420	0.71725
μ [Debye]			2.71956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0094059	Eh
Final Single Point Energy	-1554.04367707
Nuclear Repulsion	2697.35626161	Eh
Dispersion correction	-0.034271167	Eh

Report data

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