Pyrimidifen_CONF98_gas

Title:	Pyrimidifen_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345803
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_CONF98_gas
Cl	1.070080	-1.963474	1.733950
O	2.223434	2.300910	-0.300406
O	-4.154001	1.837831	0.601558
N	3.088855	-0.419187	0.135572
N	2.359284	-1.166568	-1.913457
N	0.439355	-2.529438	-2.133138
C	-1.544424	0.539767	-0.159471
C	-0.897873	0.931228	1.017672
C	0.384152	1.502167	0.962281
C	-2.904502	-0.107857	-0.184521
C	0.986691	1.722632	-0.277079
C	-0.919341	0.785240	-1.376740
C	-4.051390	0.876101	-0.413864
C	0.320358	1.385846	-1.448336
C	-1.531835	0.718828	2.365053
C	1.108032	1.855273	2.231532
C	3.212224	1.731537	-1.132053
C	3.950097	0.581611	-0.448032
C	-3.613478	3.101915	0.291782
C	2.226250	-1.156970	-0.590565
C	1.194744	-1.904116	0.008119
C	0.290046	-2.553936	-0.803666
C	-0.870685	-3.331973	-0.266283
C	-3.684924	3.973468	1.524881
C	-0.476333	-4.766504	0.081371
C	1.469879	-1.858918	-2.601324
H	-3.093273	-0.677077	0.727065
H	-2.933308	-0.837779	-0.999391
H	-1.414534	0.493845	-2.295952
H	-4.993806	0.319333	-0.441474
H	-3.934414	1.347072	-1.399380
H	0.764298	1.575320	-2.416265
H	-1.318054	1.545389	3.042038
H	-2.612455	0.639163	2.305329
H	-1.149353	-0.187978	2.840988
H	0.619813	2.679246	2.756753
H	1.128810	1.010480	2.922481
H	2.132131	2.166307	2.043903
H	2.802610	1.389179	-2.083280
H	3.930498	2.523572	-1.353737
H	4.569807	0.967115	0.361924
H	4.621360	0.122546	-1.176799
H	2.881756	-0.322939	1.114455
H	-4.180462	3.566754	-0.528183
H	-2.573749	3.022292	-0.045357
H	-1.642149	-3.341012	-1.036482
H	-1.288504	-2.835576	0.611073
H	-3.294911	4.966950	1.303897
H	-4.711711	4.083483	1.873957
H	-3.091900	3.552891	2.337121
H	0.288383	-4.793125	0.857268
H	-1.339032	-5.324198	0.444868
H	-0.087522	-5.283754	-0.795071
H	1.600575	-1.863092	-3.678462

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	1.731345
O2	C11	1.365461
O2	C17	1.411924
O3	C19	1.409267
O3	C13	1.402332
N4	C20	1.347474
N4	H43	1.005169
N4	C18	1.443582
N5	C20	1.329599
N5	C26	1.320436
N6	C26	1.315589
N6	C22	1.338054
C7	C10	1.506604
C7	C12	1.390226
C7	C8	1.398905
C8	C15	1.504147
C8	C9	1.404503
C9	C11	1.395590
C9	C16	1.503225
C10	H28	1.094362
C10	H27	1.091162
C10	C13	1.528438
C11	C14	1.388981
C12	H29	1.084010
C12	C14	1.379387
C13	H31	1.098517
C13	H30	1.094943
C14	H32	1.081605
C15	H33	1.089594
C15	H34	1.085197
C15	H35	1.093208
C16	H38	1.086612
C16	H37	1.091567
C16	H36	1.092312
C17	H39	1.090791
C17	H40	1.091962
C17	C18	1.527963
C18	H41	1.090267
C18	H42	1.091987
C19	H45	1.095919
C19	H44	1.099949
C19	C24	1.511702
C20	C21	1.407357
C21	C22	1.378310
C22	C23	1.497137
C23	H46	1.090158
C23	H47	1.091209
C23	C25	1.527827
C24	H50	1.090090
C24	H49	1.090068
C24	H48	1.089931
C25	H53	1.089437
C25	H52	1.089680
C25	H51	1.089732
C26	H54	1.085046

Total SCF energy

	Value	Units
Total Energy	-1554.00594098	Eh
Nuclear Repulsion	2784.47184747	Eh
Electronic Energy	-4338.47778845	Eh
One Electron Energy	-7660.61664721	Eh
Two Electron Energy	3322.13885876	Eh
Potential Energy	-3102.48030791	Eh
Kinetic Energy	1548.47436693	Eh
Virial Ratio	2.00357227
Dispersion correction	-0.037443007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06593	19.58422	0.51828
y	12.66770	-12.44725	0.22045
z	4.21929	-4.06557	0.15372
μ [Debye]			1.48395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00594098	Eh
Final Single Point Energy	-1554.04338399
Nuclear Repulsion	2784.47184747	Eh
Dispersion correction	-0.037443007	Eh

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