Pyrimidifen_CONF105_gas

Title:	Pyrimidifen_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345907
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_CONF105_gas
Cl	2.329255	-2.837902	-1.114773
O	3.033063	1.883716	-0.501329
O	-4.515189	1.475328	0.831392
N	2.870527	-0.613526	0.829016
N	0.715073	-0.511648	1.638190
N	-1.004838	-1.908612	0.812897
C	-1.057501	2.464643	-0.076966
C	-0.544983	1.691923	-1.127201
C	0.834977	1.488869	-1.251176
C	-2.536711	2.630649	0.149857
C	1.696747	2.090176	-0.332574
C	-0.167988	3.049809	0.814165
C	-3.119479	1.377441	0.786258
C	1.197519	2.879250	0.691890
C	-1.451946	1.041137	-2.134900
C	1.379191	0.631992	-2.358273
C	3.827525	1.654205	0.634715
C	3.294111	0.555649	1.554263
C	-5.138109	0.421578	1.520383
C	1.599350	-1.059400	0.810599
C	1.183618	-2.102132	-0.041810
C	-0.134800	-2.509685	-0.006785
C	-0.667817	-3.609049	-0.875462
C	-5.030525	-0.932071	0.833061
C	-1.042330	-3.114431	-2.270944
C	-0.523711	-0.952886	1.583863
H	-3.065410	2.842948	-0.782312
H	-2.718787	3.487948	0.801435
H	-0.553248	3.656700	1.624804
H	-2.702347	1.265077	1.799944
H	-2.793593	0.494718	0.220437
H	1.862757	3.364918	1.394698
H	-2.476328	1.398977	-2.074018
H	-1.108237	1.220974	-3.154311
H	-1.484061	-0.042377	-1.998395
H	1.357965	1.159066	-3.315553
H	2.408474	0.336604	-2.177622
H	0.792114	-0.277904	-2.483093
H	4.807064	1.375888	0.239294
H	3.981107	2.563433	1.230114
H	2.442409	0.902610	2.134506
H	4.084503	0.302405	2.268406
H	3.513090	-1.027785	0.175403
H	-6.189229	0.703672	1.609579
H	-4.741161	0.344063	2.544120
H	-1.551368	-4.013979	-0.382316
H	0.061499	-4.416707	-0.955078
H	-5.641305	-1.662620	1.365274
H	-5.396863	-0.877054	-0.192841
H	-4.010660	-1.319692	0.811225
H	-1.802667	-2.335536	-2.215820
H	-0.179211	-2.712041	-2.800947
H	-1.446584	-3.930153	-2.869640
H	-1.224773	-0.480290	2.262441

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	1.733520
O2	C17	1.405148
O2	C11	1.362661
O3	C19	1.404680
O3	C13	1.399866
N4	C18	1.439575
N4	H43	1.005837
N4	C20	1.347232
N5	C26	1.316141
N5	C20	1.329242
N6	C22	1.337959
N6	C26	1.318819
C7	C8	1.400987
C7	C10	1.505679
C7	C12	1.388441
C8	C9	1.400318
C8	C15	1.503849
C9	C11	1.395725
C9	C16	1.502022
C10	H27	1.092489
C10	H28	1.092093
C10	C13	1.521563
C11	C14	1.386143
C12	C14	1.381539
C12	H29	1.083456
C13	H31	1.097978
C13	H30	1.101900
C14	H32	1.082753
C15	H34	1.090723
C15	H33	1.086791
C15	H35	1.092551
C16	H36	1.092997
C16	H37	1.085961
C16	H38	1.090023
C17	C18	1.528700
C17	H40	1.097626
C17	H39	1.092389
C18	H41	1.087410
C18	H42	1.094921
C19	H44	1.091964
C19	C24	1.521956
C19	H45	1.100733
C20	C21	1.409512
C21	C22	1.380417
C22	C23	1.499102
C23	C25	1.527179
C23	H46	1.089873
C23	H47	1.091124
C24	H49	1.090736
C24	H50	1.091261
C24	H48	1.090873
C25	H53	1.089615
C25	H51	1.089875
C25	H52	1.089860
C26	H54	1.084114

Total SCF energy

	Value	Units
Total Energy	-1554.00683908	Eh
Nuclear Repulsion	2742.55537650	Eh
Electronic Energy	-4296.56221558	Eh
One Electron Energy	-7576.66203747	Eh
Two Electron Energy	3280.09982189	Eh
Potential Energy	-3102.46978836	Eh
Kinetic Energy	1548.46294928	Eh
Virial Ratio	2.00358025
Dispersion correction	-0.035889082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.05218	26.08831	1.03613
y	5.66313	-6.10897	-0.44584
z	-2.67177	2.85683	0.18505
μ [Debye]			2.90541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00683908	Eh
Final Single Point Energy	-1554.04272816
Nuclear Repulsion	2742.5553765	Eh
Dispersion correction	-0.035889082	Eh

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