Pyrimidifen_CONF69_gas

Title:	Pyrimidifen_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345812
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_CONF69_gas
Cl	1.138161	-1.951464	1.763669
O	2.224446	2.263706	-0.383044
O	-4.028255	1.942104	0.885400
N	3.088567	-0.458990	0.035495
N	2.249518	-1.238426	-1.958782
N	0.310036	-2.588279	-2.054921
C	-1.551732	0.566548	0.028840
C	-0.823801	0.960810	1.155470
C	0.461957	1.506987	1.009014
C	-2.926766	-0.044941	0.096540
C	0.984410	1.703236	-0.270502
C	-1.002623	0.781584	-1.229453
C	-4.032984	0.978472	-0.133614
C	0.238580	1.361449	-1.390933
C	-1.373494	0.764779	2.541296
C	1.276553	1.860959	2.222523
C	3.148936	1.669643	-1.269724
C	3.920606	0.526945	-0.612804
C	-4.155068	3.279399	0.468633
C	2.183183	-1.201681	-0.631242
C	1.176789	-1.927670	0.032848
C	0.227851	-2.585907	-0.719304
C	-0.911548	-3.341534	-0.108701
C	-2.869675	3.859326	-0.096088
C	-0.509542	-4.766518	0.267759
C	1.320724	-1.935759	-2.587161
H	-3.096693	-0.563465	1.041424
H	-3.017359	-0.809757	-0.680492
H	-1.560934	0.485925	-2.110556
H	-5.005461	0.468108	-0.160619
H	-3.889094	1.433208	-1.122336
H	0.621551	1.531832	-2.388083
H	-1.043361	1.549081	3.220861
H	-2.458756	0.779276	2.557893
H	-1.039043	-0.185736	2.965591
H	2.292560	2.145532	1.962346
H	0.843223	2.703621	2.765966
H	1.325474	1.025680	2.923398
H	2.671900	1.310919	-2.182769
H	3.856388	2.450003	-1.557786
H	4.588639	0.921040	0.153400
H	4.545582	0.051444	-1.371410
H	2.931868	-0.341636	1.021299
H	-4.455490	3.843354	1.354341
H	-4.969922	3.388457	-0.261027
H	-1.715202	-3.370203	-0.844689
H	-1.288643	-2.814663	0.769416
H	-2.054271	3.775444	0.621825
H	-2.551685	3.353645	-1.008199
H	-3.009265	4.914761	-0.335113
H	-0.152514	-5.311882	-0.605152
H	0.280523	-4.773447	1.018047
H	-1.361202	-5.309340	0.676724
H	1.396798	-1.960538	-3.669256

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	1.731415
O2	C11	1.365460
O2	C17	1.412018
O3	C19	1.406462
O3	C13	1.402497
N4	C20	1.347534
N4	H43	1.005055
N4	C18	1.443831
N5	C20	1.329704
N5	C26	1.320527
N6	C22	1.338145
N6	C26	1.315504
C7	C10	1.506393
C7	C8	1.398078
C7	C12	1.389627
C8	C15	1.503697
C8	C9	1.404611
C9	C11	1.395934
C9	C16	1.503817
C10	H27	1.091122
C10	H28	1.094043
C10	C13	1.524488
C11	C14	1.388685
C12	H29	1.084190
C12	C14	1.379458
C13	H31	1.097752
C13	H30	1.098596
C14	H32	1.081668
C15	H34	1.085486
C15	H35	1.093326
C15	H33	1.089002
C16	H36	1.086713
C16	H38	1.091472
C16	H37	1.092330
C17	H39	1.090824
C17	H40	1.091984
C17	C18	1.527343
C18	H41	1.090251
C18	H42	1.091870
C19	C24	1.519033
C19	H44	1.092143
C19	H45	1.099220
C20	C21	1.407446
C21	C22	1.378221
C22	C23	1.497344
C23	H46	1.090119
C23	H47	1.091276
C23	C25	1.527714
C24	H48	1.089642
C24	H50	1.091128
C24	H49	1.090311
C25	H51	1.089433
C25	H53	1.089602
C25	H52	1.089579
C26	H54	1.085049

Total SCF energy

	Value	Units
Total Energy	-1554.00514203	Eh
Nuclear Repulsion	2788.74272148	Eh
Electronic Energy	-4342.74786350	Eh
One Electron Energy	-7669.36915744	Eh
Two Electron Energy	3326.62129393	Eh
Potential Energy	-3102.47953732	Eh
Kinetic Energy	1548.47439530	Eh
Virial Ratio	2.00357174
Dispersion correction	-0.037684171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.45991	18.73882	0.27891
y	12.88004	-12.57189	0.30816
z	1.75545	-1.65589	0.09956
μ [Debye]			1.08634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00514203	Eh
Final Single Point Energy	-1554.0428262
Nuclear Repulsion	2788.74272148	Eh
Dispersion correction	-0.037684171	Eh

Report data

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