Pyrimidifen_CONF375_gas

Title:	Pyrimidifen_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345849
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_CONF375_gas
Cl	0.448235	-1.797830	1.542835
O	3.236971	2.144690	-0.001123
O	-4.346574	0.706552	0.268570
N	2.897488	-0.738910	0.144898
N	2.089410	-1.068178	-1.979425
N	-0.040584	-2.014302	-2.375293
C	-0.920357	2.137936	0.178183
C	-0.157293	1.965397	1.338425
C	1.243644	1.952884	1.271204
C	-2.425564	2.109798	0.181624
C	1.872717	2.119753	0.037329
C	-0.259509	2.302424	-1.033317
C	-2.947305	0.680888	0.197945
C	1.118646	2.301282	-1.113715
C	-0.800427	1.764946	2.682276
C	2.050268	1.745518	2.521204
C	3.884869	1.287981	-0.917346
C	4.100934	-0.103433	-0.334091
C	-4.959645	-0.553310	0.187994
C	1.904826	-1.149474	-0.663105
C	0.699580	-1.679367	-0.166650
C	-0.255143	-2.119648	-1.061841
C	-1.542020	-2.744378	-0.604540
C	-4.815525	-1.394265	1.447033
C	-2.517750	-3.058956	-1.724975
C	1.110280	-1.496879	-2.751678
H	-2.804059	2.614129	-0.710095
H	-2.837872	2.655103	1.033328
H	-0.839365	2.445206	-1.937406
H	-2.503570	0.140914	1.046976
H	-2.606806	0.162292	-0.712293
H	1.599711	2.455468	-2.070648
H	-1.880896	1.878262	2.657175
H	-0.591194	0.765830	3.071442
H	-0.420934	2.476310	3.417953
H	1.869637	2.538197	3.250093
H	1.784400	0.807212	3.015124
H	3.118448	1.735128	2.322767
H	3.341290	1.207931	-1.860485
H	4.857803	1.733287	-1.135724
H	4.785604	-0.047916	0.512756
H	4.576035	-0.728147	-1.093812
H	2.706660	-0.699500	1.130317
H	-4.580476	-1.115267	-0.678448
H	-6.018473	-0.362335	0.000789
H	-2.011707	-2.084654	0.129222
H	-1.301255	-3.656316	-0.048612
H	-3.781648	-1.679068	1.646529
H	-5.191288	-0.859107	2.319332
H	-5.389496	-2.316268	1.346182
H	-3.429705	-3.488992	-1.310524
H	-2.787522	-2.163419	-2.282945
H	-2.100118	-3.768540	-2.436166
H	1.276082	-1.414360	-3.820706

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	1.731920
O2	C11	1.365024
O2	C17	1.411803
O3	C13	1.401285
O3	C19	1.403425
N4	C20	1.344176
N4	C18	1.442756
N4	H43	1.004499
N5	C20	1.331683
N5	C26	1.318656
N6	C26	1.316769
N6	C22	1.335024
C7	C12	1.389787
C7	C10	1.505474
C7	C8	1.399356
C8	C9	1.402605
C8	C15	1.503242
C9	C11	1.395000
C9	C16	1.502046
C10	C13	1.521270
C10	H27	1.092141
C10	H28	1.092133
C11	C14	1.387976
C12	C14	1.380499
C12	H29	1.083511
C13	H31	1.101551
C13	H30	1.099694
C14	H32	1.082089
C15	H35	1.091455
C15	H34	1.092457
C15	H33	1.086685
C16	H37	1.093188
C16	H36	1.091901
C16	H38	1.086505
C17	H39	1.091511
C17	H40	1.092056
C17	C18	1.524107
C18	H41	1.090415
C18	H42	1.092321
C19	H45	1.092078
C19	C24	1.520906
C19	H44	1.100130
C20	C21	1.407079
C21	C22	1.380837
C22	C23	1.501820
C23	H47	1.094831
C23	C25	1.518678
C23	H46	1.092817
C24	H48	1.090786
C24	H49	1.090182
C24	H50	1.090735
C25	H53	1.087988
C25	H52	1.089079
C25	H51	1.090120
C26	H54	1.084952

Total SCF energy

	Value	Units
Total Energy	-1554.00923869	Eh
Nuclear Repulsion	2753.66483168	Eh
Electronic Energy	-4307.67407037	Eh
One Electron Energy	-7598.64485691	Eh
Two Electron Energy	3290.97078654	Eh
Potential Energy	-3102.46947760	Eh
Kinetic Energy	1548.46023891	Eh
Virial Ratio	2.00358356
Dispersion correction	-0.035695894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.62002	21.16405	0.54402
y	1.68180	-2.16383	-0.48203
z	4.09817	-3.60067	0.49750
μ [Debye]			2.23884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00923869	Eh
Final Single Point Energy	-1554.04493458
Nuclear Repulsion	2753.66483168	Eh
Dispersion correction	-0.035695894	Eh

Report data

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