Pyrimidifen_CONF516_gas

Title:	Pyrimidifen_CONF516_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345820
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_CONF516_gas
Cl	0.800555	-0.137877	-2.596682
O	3.226763	1.676962	1.321261
O	-4.337519	0.055870	0.612714
N	3.133212	-0.394640	-0.714328
N	2.139287	-1.964603	0.641724
N	-0.078255	-2.702266	0.278620
C	-0.880410	1.458495	0.689807
C	-0.071813	2.258694	-0.128328
C	1.311339	2.322590	0.076585
C	-2.351632	1.321739	0.391845
C	1.874912	1.609129	1.137960
C	-0.291022	0.792429	1.755332
C	-3.053222	0.209695	1.148992
C	1.068453	0.873065	1.990900
C	-0.699516	3.009827	-1.269718
C	2.186937	3.120790	-0.849662
C	3.924987	0.462508	1.500067
C	4.257536	-0.219000	0.174090
C	-5.089565	-0.940772	1.252212
C	2.066296	-1.161203	-0.417431
C	0.892247	-1.143232	-1.191372
C	-0.175800	-1.928279	-0.805054
C	-1.468114	-1.939230	-1.570754
C	-6.423422	-1.077269	0.553462
C	-2.475953	-2.966995	-1.086126
C	1.069416	-2.681934	0.924752
H	-2.487280	1.132186	-0.677284
H	-2.869991	2.266399	0.588981
H	-0.887413	0.185602	2.423350
H	-3.105232	0.448144	2.222653
H	-2.479551	-0.726024	1.061991
H	1.491365	0.347575	2.836587
H	-0.090236	3.846154	-1.603835
H	-0.853360	2.357365	-2.133331
H	-1.673826	3.415355	-0.999510
H	1.976024	4.189709	-0.779881
H	3.241399	2.993721	-0.620772
H	2.028722	2.834102	-1.891369
H	4.859518	0.710502	2.007463
H	3.381458	-0.232682	2.141687
H	4.717625	-1.185012	0.392861
H	4.993552	0.371517	-0.371965
H	3.006116	0.297293	-1.431958
H	-5.242246	-0.692403	2.313270
H	-4.556391	-1.902781	1.231674
H	-1.247927	-2.102173	-2.629471
H	-1.904840	-0.936560	-1.524498
H	-6.291306	-1.363137	-0.489914
H	-7.025575	-1.844760	1.039204
H	-6.981351	-0.141719	0.582685
H	-2.738939	-2.812121	-0.041789
H	-3.387599	-2.896787	-1.678554
H	-2.088716	-3.980756	-1.173372
H	1.145570	-3.326976	1.793856

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	1.730330
O2	C17	1.412228
O2	C11	1.365907
O3	C13	1.400241
O3	C19	1.402792
N4	H43	1.004947
N4	C18	1.443690
N4	C20	1.346877
N5	C26	1.318822
N5	C20	1.331386
N6	C22	1.335260
N6	C26	1.317212
C7	C12	1.387936
C7	C10	1.507308
C7	C8	1.401247
C8	C9	1.399708
C8	C15	1.503657
C9	C11	1.397554
C9	C16	1.503904
C10	H28	1.095418
C10	H27	1.094243
C10	C13	1.517281
C11	C14	1.385523
C12	H29	1.081744
C12	C14	1.382088
C13	H30	1.101050
C13	H31	1.101017
C14	H32	1.081749
C15	H35	1.089378
C15	H34	1.093253
C15	H33	1.087336
C16	H38	1.091959
C16	H37	1.086475
C16	H36	1.091761
C17	H39	1.091925
C17	H40	1.091050
C17	C18	1.527500
C18	H42	1.090232
C18	H41	1.092118
C19	H44	1.100383
C19	H45	1.100072
C19	C24	1.511971
C20	C21	1.406307
C21	C22	1.380675
C22	C23	1.502162
C23	H47	1.094631
C23	H46	1.093579
C23	C25	1.518850
C24	H48	1.089866
C24	H49	1.089760
C24	H50	1.089675
C25	H52	1.089495
C25	H53	1.088704
C25	H51	1.088020
C26	H54	1.084998

Total SCF energy

	Value	Units
Total Energy	-1554.00805927	Eh
Nuclear Repulsion	2763.93613386	Eh
Electronic Energy	-4317.94419313	Eh
One Electron Energy	-7619.45346327	Eh
Two Electron Energy	3301.50927014	Eh
Potential Energy	-3102.47323328	Eh
Kinetic Energy	1548.46517401	Eh
Virial Ratio	2.00357960
Dispersion correction	-0.036349674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.98645	25.41724	0.43079
y	1.76618	-1.70077	0.06541
z	6.22429	-6.37211	-0.14783
μ [Debye]			1.16953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00805927	Eh
Final Single Point Energy	-1554.04440894
Nuclear Repulsion	2763.93613386	Eh
Dispersion correction	-0.036349674	Eh

Report data

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