Pyrimidifen_CONF123_water

Title:	Pyrimidifen_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345675
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_CONF123_water
Cl	2.921210	-2.557157	1.245581
O	2.812564	1.745227	0.332640
O	-4.834424	0.977155	-0.624777
N	3.123448	-0.677545	-1.091571
N	0.881015	-0.788736	-1.636899
N	-0.660506	-2.058197	-0.368082
C	-1.315063	2.152840	0.038423
C	-0.726770	1.485412	1.123989
C	0.666393	1.347868	1.201114
C	-2.806968	2.289064	-0.116803
C	1.466904	1.890316	0.189144
C	-0.485968	2.679784	-0.945429
C	-3.424040	0.998072	-0.655580
C	0.891810	2.561824	-0.880569
C	-1.557202	0.894140	2.228351
C	1.283732	0.636108	2.370479
C	3.655756	1.715623	-0.804635
C	3.344555	0.578917	-1.773802
C	-5.455998	1.847239	-1.551710
C	1.886581	-1.151465	-0.838369
C	1.624535	-2.047611	0.217009
C	0.328067	-2.462766	0.442948
C	-0.039845	-3.386410	1.561180
C	-6.944499	1.588380	-1.543761
C	0.141877	-4.850000	1.163856
C	-0.320643	-1.248254	-1.352286
H	-3.015205	3.114175	-0.801255
H	-3.283510	2.546912	0.832043
H	-0.927203	3.202942	-1.785738
H	-3.097120	0.151008	-0.047712
H	-3.056346	0.822020	-1.676508
H	1.499155	2.993925	-1.665284
H	-2.611337	1.145894	2.147726
H	-1.486581	-0.196373	2.238961
H	-1.217791	1.237067	3.207320
H	0.761379	-0.294989	2.592807
H	2.328757	0.389279	2.208148
H	1.230621	1.246490	3.275901
H	3.651809	2.665357	-1.349195
H	4.657882	1.586505	-0.394489
H	4.194304	0.489411	-2.452330
H	2.475981	0.798585	-2.386864
H	3.843556	-0.934920	-0.432249
H	-5.048415	1.682041	-2.558028
H	-5.263661	2.896760	-1.299596
H	-1.082985	-3.205612	1.821207
H	0.553508	-3.168079	2.450006
H	-7.175950	0.565395	-1.842677
H	-7.374538	1.764533	-0.557079
H	-7.439239	2.260508	-2.244733
H	-0.150434	-5.503392	1.985682
H	-0.474566	-5.103518	0.301514
H	1.178788	-5.073981	0.913275
H	-1.120355	-0.926181	-2.011094

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	1.731752
O2	C11	1.361045
O2	C17	1.416066
O3	C13	1.410875
O3	C19	1.415134
N4	C20	1.348537
N4	H43	1.009704
N4	C18	1.446729
N5	C20	1.334311
N5	C26	1.317628
N6	C26	1.319156
N6	C22	1.341165
C7	C12	1.390336
C7	C10	1.506132
C7	C8	1.403568
C8	C15	1.502942
C8	C9	1.402059
C9	C16	1.501707
C9	C11	1.399697
C10	H28	1.092651
C10	H27	1.092083
C10	C13	1.528960
C11	C14	1.387783
C12	H29	1.083744
C12	C14	1.384339
C13	H31	1.099312
C13	H30	1.092656
C14	H32	1.082292
C15	H35	1.091411
C15	H34	1.092849
C15	H33	1.086776
C16	H38	1.093241
C16	H36	1.090515
C16	H37	1.085980
C17	H40	1.090480
C17	C18	1.525854
C17	H39	1.094786
C18	H41	1.091093
C18	H42	1.085597
C19	H45	1.096380
C19	C24	1.510863
C19	H44	1.098221
C20	C21	1.409102
C21	C22	1.379939
C22	C23	1.496302
C23	H47	1.090756
C23	C25	1.527411
C23	H46	1.090157
C24	H50	1.089902
C24	H49	1.090644
C24	H48	1.090605
C25	H51	1.089846
C25	H53	1.090020
C25	H52	1.089911
C26	H54	1.085034

Solvation input


CPCM Dielectric	-0.03430706Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.02685282	Eh
Nuclear Repulsion	2689.51499454	Eh
Electronic Energy	-4243.54184737	Eh
One Electron Energy	-7471.85803885	Eh
Two Electron Energy	3228.31619148	Eh
Potential Energy	-3102.41859031	Eh
Kinetic Energy	1548.39173749	Eh
Virial Ratio	2.00363933
Dispersion correction	-0.033922103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.47737	31.08506	1.60769
y	10.09333	-9.37417	0.71916
z	-1.08525	0.62472	-0.46053
μ [Debye]			4.62715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02685282	Eh
Final Single Point Energy	-1554.06077493
CPCM Dielectric	-0.03430706	Eh
Nuclear Repulsion	2689.51499454	Eh
Dispersion correction	-0.033922103	Eh

Report data

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