Pyrimidifen_CONF289_gas

Title:	Pyrimidifen_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345869
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_CONF289_gas
Cl	0.153020	-1.562858	1.558279
O	3.242332	2.176393	0.027083
O	-4.329723	0.812690	0.170729
N	2.746166	-0.699115	0.303319
N	2.123007	-1.195300	-1.849449
N	0.009392	-2.123103	-2.361667
C	-0.916249	2.264426	0.084728
C	-0.191376	2.150613	1.275973
C	1.210273	2.110622	1.251665
C	-2.420446	2.234011	0.043959
C	1.877463	2.191460	0.029259
C	-0.217997	2.353103	-1.113638
C	-2.928795	0.802818	0.130380
C	1.161641	2.324947	-1.152091
C	-0.878266	2.041295	2.608436
C	1.976494	1.960485	2.534697
C	3.883809	1.226497	-0.798282
C	4.004528	-0.131252	-0.117858
C	-4.921011	-0.459003	0.135263
C	1.817011	-1.152399	-0.555648
C	0.551812	-1.604312	-0.128056
C	-0.331168	-2.093255	-1.067537
C	-1.667839	-2.669440	-0.714908
C	-4.782143	-1.244784	1.429827
C	-1.555429	-4.157723	-0.386675
C	1.206414	-1.674101	-2.670471
H	-2.773568	2.682401	-0.887096
H	-2.860426	2.825606	0.849608
H	-0.768872	2.452503	-2.041277
H	-2.496855	0.315825	1.016222
H	-2.562715	0.239005	-0.741873
H	1.674926	2.416487	-2.100435
H	-0.709377	1.061517	3.061154
H	-0.501623	2.783412	3.314506
H	-1.953924	2.180621	2.543908
H	1.792468	2.798024	3.210633
H	1.675785	1.058982	3.075723
H	3.049420	1.916517	2.369342
H	3.378828	1.110173	-1.759495
H	4.886705	1.609496	-0.998285
H	4.626869	-0.044159	0.773438
H	4.509960	-0.817395	-0.800621
H	2.465632	-0.560004	1.257896
H	-4.519199	-1.050589	-0.701063
H	-5.979844	-0.294482	-0.075297
H	-2.324670	-2.529790	-1.573831
H	-2.110347	-2.138917	0.128132
H	-3.746609	-1.500207	1.658518
H	-5.183218	-0.682437	2.273222
H	-5.336166	-2.181511	1.357311
H	-2.537256	-4.577239	-0.168700
H	-1.133184	-4.708760	-1.226283
H	-0.920350	-4.325135	0.482976
H	1.475764	-1.696339	-3.721194

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	1.733343
O2	C11	1.364954
O2	C17	1.412453
O3	C13	1.401544
O3	C19	1.402884
N4	C18	1.443376
N4	H43	1.004624
N4	C20	1.344106
N5	C20	1.330186
N5	C26	1.320405
N6	C22	1.338523
N6	C26	1.315228
C7	C10	1.505057
C7	C8	1.399092
C7	C12	1.389784
C8	C9	1.402430
C8	C15	1.503072
C9	C11	1.394974
C9	C16	1.501934
C10	C13	1.521250
C10	H27	1.092068
C10	H28	1.092079
C11	C14	1.387735
C12	C14	1.380461
C12	H29	1.083447
C13	H31	1.101238
C13	H30	1.099295
C14	H32	1.082219
C15	H34	1.091390
C15	H33	1.092448
C15	H35	1.086561
C16	H36	1.091891
C16	H38	1.086483
C16	H37	1.093546
C17	H39	1.092002
C17	H40	1.092012
C17	C18	1.523493
C18	H41	1.090551
C18	H42	1.091979
C19	H45	1.092030
C19	C24	1.520734
C19	H44	1.100395
C20	C21	1.409890
C21	C22	1.378892
C22	C23	1.497673
C23	H47	1.089947
C23	C25	1.528188
C23	H46	1.090265
C24	H48	1.090812
C24	H49	1.090142
C24	H50	1.090714
C25	H52	1.089438
C25	H51	1.089721
C25	H53	1.089791
C26	H54	1.084925

Total SCF energy

	Value	Units
Total Energy	-1554.00935701	Eh
Nuclear Repulsion	2752.52535996	Eh
Electronic Energy	-4306.53471697	Eh
One Electron Energy	-7596.25159046	Eh
Two Electron Energy	3289.71687349	Eh
Potential Energy	-3102.47460780	Eh
Kinetic Energy	1548.46525079	Eh
Virial Ratio	2.00358039
Dispersion correction	-0.035455120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.89849	18.38322	0.48473
y	-0.24243	-0.22328	-0.46571
z	6.21573	-5.61309	0.60264
μ [Debye]			2.29468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00935701	Eh
Final Single Point Energy	-1554.04481213
Nuclear Repulsion	2752.52535996	Eh
Dispersion correction	-0.035455120	Eh

Report data

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