Pyrimidifen_CONF415_gas

Title:	Pyrimidifen_CONF415_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345842
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_CONF415_gas
Cl	0.148522	-1.648480	1.351579
O	3.110737	1.991540	0.161651
O	-3.315700	0.366867	0.816818
N	2.828588	-0.870636	0.244058
N	2.257740	-1.196985	-1.957733
N	0.089572	-1.883545	-2.602319
C	-1.042212	2.177215	-0.057248
C	-0.396652	2.016070	1.173524
C	1.002415	1.908873	1.229348
C	-2.528460	2.395294	-0.200653
C	1.750935	1.981719	0.053815
C	-0.266407	2.198132	-1.211900
C	-3.384015	1.146034	-0.344403
C	1.110793	2.107685	-1.171777
C	-1.154802	1.937740	2.467633
C	1.684243	1.721908	2.554989
C	3.877730	1.174360	-0.695534
C	4.067223	-0.220700	-0.110247
C	-4.321915	-0.607253	0.905820
C	1.905929	-1.214628	-0.675228
C	0.599018	-1.593963	-0.319090
C	-0.294732	-1.908667	-1.320925
C	-1.707106	-2.311588	-1.041045
C	-4.064135	-1.468532	2.121700
C	-1.821123	-3.797387	-0.705444
C	1.336451	-1.538387	-2.839606
H	-2.701180	2.992117	-1.100340
H	-2.918184	2.996464	0.623493
H	-0.750995	2.324540	-2.173178
H	-3.057842	0.566630	-1.221416
H	-4.420955	1.460441	-0.539571
H	1.675689	2.173388	-2.092215
H	-2.206161	2.181930	2.362096
H	-1.112885	0.924624	2.873662
H	-0.731942	2.604980	3.220025
H	2.756320	1.579606	2.448712
H	1.543687	2.587236	3.206195
H	1.275927	0.860971	3.088959
H	3.442904	1.097234	-1.693660
H	4.853906	1.652629	-0.800212
H	4.667688	-0.165657	0.798271
H	4.618129	-0.832105	-0.827225
H	2.503273	-0.752234	1.188002
H	-4.346091	-1.234661	0.002172
H	-5.311786	-0.131897	0.978531
H	-2.294175	-2.091205	-1.933001
H	-2.103308	-1.709435	-0.224144
H	-3.105391	-1.982102	2.043575
H	-4.054074	-0.870055	3.032424
H	-4.844305	-2.222870	2.222152
H	-1.449250	-4.411039	-1.525420
H	-1.255142	-4.050484	0.190567
H	-2.861667	-4.070062	-0.528378
H	1.645967	-1.525365	-3.879515

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	1.731200
O2	C11	1.364106
O2	C17	1.410967
O3	C13	1.400072
O3	C19	1.403317
N4	C20	1.347114
N4	C18	1.442971
N4	H43	1.005425
N5	C20	1.330001
N5	C26	1.320238
N6	C26	1.315350
N6	C22	1.338018
C7	C8	1.399112
C7	C10	1.508992
C7	C12	1.391234
C8	C9	1.404278
C8	C15	1.501881
C9	C11	1.395517
C9	C16	1.502388
C10	H27	1.093374
C10	C13	1.520950
C10	H28	1.092020
C11	C14	1.388425
C12	C14	1.380750
C12	H29	1.083910
C13	H31	1.100994
C13	H30	1.100568
C14	H32	1.081957
C15	H35	1.090923
C15	H34	1.092255
C15	H33	1.084492
C16	H38	1.092272
C16	H36	1.086689
C16	H37	1.092070
C17	H39	1.091457
C17	H40	1.092071
C17	C18	1.524684
C18	H41	1.090410
C18	H42	1.091499
C19	H45	1.100498
C19	H44	1.100366
C19	C24	1.512156
C20	C21	1.406679
C21	C22	1.378949
C22	C23	1.495152
C23	C25	1.527490
C23	H46	1.090323
C23	H47	1.089446
C24	H49	1.089814
C24	H50	1.089854
C24	H48	1.090435
C25	H51	1.089596
C25	H53	1.090154
C25	H52	1.089600
C26	H54	1.085072

Total SCF energy

	Value	Units
Total Energy	-1554.00922640	Eh
Nuclear Repulsion	2794.42137841	Eh
Electronic Energy	-4348.43060481	Eh
One Electron Energy	-7680.75609784	Eh
Two Electron Energy	3332.32549302	Eh
Potential Energy	-3102.47554661	Eh
Kinetic Energy	1548.46632021	Eh
Virial Ratio	2.00357961
Dispersion correction	-0.036639249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.10503	19.87126	-0.23378
y	2.36644	-2.38941	-0.02298
z	6.60797	-6.21280	0.39517
μ [Debye]			1.16850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0092264	Eh
Final Single Point Energy	-1554.04586565
Nuclear Repulsion	2794.42137841	Eh
Dispersion correction	-0.036639249	Eh

Report data

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