Pyrimidifen_CONF471_gas

Title:	Pyrimidifen_CONF471_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345827
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_CONF471_gas
Cl	1.167501	-0.485013	-2.732454
O	2.375971	1.739900	1.452722
O	-3.888078	0.826457	1.764686
N	3.199685	-0.217215	-0.529191
N	2.435357	-2.020116	0.680441
N	0.495920	-3.214508	0.044237
C	-1.411282	0.544803	0.205907
C	-0.710571	1.534785	-0.489210
C	0.574094	1.919814	-0.074606
C	-2.783711	0.073275	-0.197585
C	1.134686	1.329426	1.057544
C	-0.830203	-0.009162	1.340557
C	-3.901416	0.935186	0.369716
C	0.420024	0.379077	1.775528
C	-1.282175	2.200670	-1.710027
C	1.338186	2.947496	-0.859752
C	3.334730	0.754259	1.772117
C	4.064833	0.232388	0.535681
C	-4.749405	1.712179	2.431793
C	2.318879	-1.227208	-0.382012
C	1.286926	-1.459619	-1.307477
C	0.364952	-2.452327	-1.043810
C	-0.806010	-2.699993	-1.950323
C	-4.225882	3.138158	2.494203
C	-1.798234	-3.723676	-1.426630
C	1.527409	-2.966717	0.823991
H	-2.928979	-0.954617	0.144915
H	-2.894501	0.039699	-1.283711
H	-1.373589	-0.759760	1.899481
H	-4.869100	0.601659	-0.036806
H	-3.759175	1.973278	0.038401
H	0.831160	-0.063382	2.673008
H	-1.259276	3.287954	-1.618726
H	-0.707339	1.947415	-2.604012
H	-2.314305	1.922223	-1.903866
H	0.835616	3.917225	-0.847000
H	2.337903	3.104127	-0.464174
H	1.429618	2.659101	-1.909800
H	4.064334	1.228837	2.431744
H	2.898326	-0.082511	2.319694
H	4.730684	-0.575708	0.846271
H	4.690525	1.019618	0.114279
H	3.002185	0.442673	-1.261180
H	-4.857527	1.321042	3.445549
H	-5.752380	1.699466	1.980074
H	-0.428122	-3.006974	-2.930720
H	-1.309787	-1.745363	-2.126279
H	-4.888349	3.752027	3.105680
H	-3.231235	3.165383	2.938510
H	-4.166801	3.606751	1.511472
H	-2.620263	-3.837041	-2.133162
H	-1.335640	-4.697919	-1.283217
H	-2.215582	-3.419287	-0.467883
H	1.642273	-3.608101	1.691616

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	1.730514
O2	C17	1.411637
O2	C11	1.365812
O3	C19	1.404072
O3	C13	1.399265
N4	C18	1.443806
N4	C20	1.348172
N4	H43	1.005120
N5	C26	1.319481
N5	C20	1.330818
N6	C26	1.316581
N6	C22	1.334885
C7	C12	1.389950
C7	C10	1.506222
C7	C8	1.397944
C8	C15	1.503505
C8	C9	1.403748
C9	C16	1.502139
C9	C11	1.394484
C10	H27	1.093147
C10	H28	1.092278
C10	C13	1.521179
C11	C14	1.389031
C12	H29	1.082156
C12	C14	1.379492
C13	H31	1.098925
C13	H30	1.101323
C14	H32	1.081792
C15	H34	1.092604
C15	H33	1.091351
C15	H35	1.086462
C16	H38	1.092764
C16	H36	1.092297
C16	H37	1.086485
C17	C18	1.527800
C17	H39	1.092087
C17	H40	1.091088
C18	H42	1.090322
C18	H41	1.092173
C19	C24	1.520325
C19	H45	1.100078
C19	H44	1.091961
C20	C21	1.405499
C21	C22	1.380227
C22	C23	1.501418
C23	H47	1.093650
C23	C25	1.518779
C23	H46	1.094630
C24	H50	1.090335
C24	H49	1.089712
C24	H48	1.090689
C25	H53	1.089049
C25	H52	1.087984
C25	H51	1.089849
C26	H54	1.085053

Total SCF energy

	Value	Units
Total Energy	-1554.00610609	Eh
Nuclear Repulsion	2761.52541688	Eh
Electronic Energy	-4315.53152297	Eh
One Electron Energy	-7615.05593102	Eh
Two Electron Energy	3299.52440805	Eh
Potential Energy	-3102.47403336	Eh
Kinetic Energy	1548.46792727	Eh
Virial Ratio	2.00357655
Dispersion correction	-0.035857489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.80750	24.77841	-0.02910
y	12.89402	-12.15289	0.74113
z	7.58566	-7.98605	-0.40038
μ [Debye]			2.14240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00610609	Eh
Final Single Point Energy	-1554.04196358
Nuclear Repulsion	2761.52541688	Eh
Dispersion correction	-0.035857489	Eh

Report data

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