Pyrimidifen_CONF421_water

Title:	Pyrimidifen_CONF421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345586
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_CONF421_water
Cl	-0.004007	-1.694339	1.389978
O	2.956812	1.705349	-0.160313
O	-2.940697	0.455259	2.210597
N	2.843486	-1.090617	0.692043
N	2.590052	-1.481404	-1.574939
N	0.489198	-2.041809	-2.514292
C	-1.120573	2.180657	0.579505
C	-0.637244	1.954014	-0.716559
C	0.738810	1.793503	-0.948420
C	-2.580329	2.405604	0.878840
C	1.628304	1.821580	0.131726
C	-0.206272	2.209183	1.626355
C	-3.389339	1.130539	1.055527
C	1.149761	2.028612	1.420744
C	-1.560621	1.865411	-1.899422
C	1.230027	1.629288	-2.358867
C	3.869152	1.151856	0.774285
C	4.070951	-0.337769	0.553088
C	-3.825331	-0.539336	2.685661
C	2.056187	-1.411002	-0.353511
C	0.690850	-1.712288	-0.192445
C	-0.080391	-1.988146	-1.303865
C	-1.558871	-2.210321	-1.189506
C	-3.940583	-1.761930	1.794989
C	-2.288148	-2.396250	-2.506719
C	1.784302	-1.794555	-2.569593
H	-3.055097	2.992439	0.090783
H	-2.674218	3.003624	1.789160
H	-0.557675	2.396099	2.633940
H	-3.297708	0.498645	0.162177
H	-4.452030	1.391158	1.154487
H	1.814639	2.076825	2.271832
H	-2.605754	2.007565	-1.638219
H	-1.310993	2.609031	-2.659718
H	-1.483291	0.888893	-2.385054
H	0.711473	0.819997	-2.873746
H	1.040787	2.534072	-2.942257
H	2.294668	1.425605	-2.418900
H	4.822818	1.660031	0.622265
H	3.570664	1.341164	1.806386
H	4.794109	-0.689716	1.290689
H	4.496740	-0.528579	-0.428530
H	2.374426	-0.970345	1.578025
H	-4.822365	-0.108436	2.848765
H	-3.443490	-0.836612	3.664487
H	-1.989936	-1.362020	-0.648817
H	-1.732923	-3.076274	-0.543713
H	-4.586478	-2.496592	2.277141
H	-4.379106	-1.532466	0.823253
H	-2.969703	-2.230299	1.631602
H	-1.937218	-3.271927	-3.050877
H	-3.351897	-2.532246	-2.313640
H	-2.179702	-1.529824	-3.158757
H	2.244405	-1.856329	-3.549912

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	1.728355
O2	C11	1.365185
O2	C17	1.418518
O3	C13	1.411194
O3	C19	1.413323
N4	C20	1.347468
N4	C18	1.446637
N4	H43	1.009677
N5	C20	1.334861
N5	C26	1.317814
N6	C22	1.338822
N6	C26	1.319654
C7	C10	1.507014
C7	C8	1.401697
C7	C12	1.390200
C8	C15	1.503210
C8	C9	1.404652
C9	C11	1.399537
C9	C16	1.502538
C10	H28	1.093218
C10	C13	1.520364
C10	H27	1.091244
C11	C14	1.390479
C12	H29	1.083351
C12	C14	1.383368
C13	H30	1.098071
C13	H31	1.098648
C14	H32	1.081082
C15	H35	1.093346
C15	H33	1.086618
C15	H34	1.092399
C16	H36	1.090390
C16	H37	1.093064
C16	H38	1.085611
C17	H39	1.091252
C17	H40	1.090947
C17	C18	1.519419
C18	H41	1.091274
C18	H42	1.086866
C19	H44	1.098342
C19	H45	1.091914
C19	C24	1.517009
C20	C21	1.407431
C21	C22	1.380639
C22	C23	1.499448
C23	H47	1.094174
C23	H46	1.094430
C23	C25	1.517058
C24	H49	1.090517
C24	H48	1.090587
C24	H50	1.090263
C25	H53	1.089774
C25	H52	1.089650
C25	H51	1.089068
C26	H54	1.084683

Solvation input


CPCM Dielectric	-0.03553846Eh
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	-1554.02466779	Eh
Nuclear Repulsion	2787.02221657	Eh
Electronic Energy	-4341.04688436	Eh
One Electron Energy	-7667.44099300	Eh
Two Electron Energy	3326.39410863	Eh
Potential Energy	-3102.41567496	Eh
Kinetic Energy	1548.39100717	Eh
Virial Ratio	2.00363840
Dispersion correction	-0.036501723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.05493	21.52616	-0.52878
y	5.74597	-5.61491	0.13106
z	-5.57670	6.77317	1.19647
μ [Debye]			3.34159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02466779	Eh
Final Single Point Energy	-1554.06116951
CPCM Dielectric	-0.03553846	Eh
Nuclear Repulsion	2787.02221657	Eh
Dispersion correction	-0.036501723	Eh

Report data

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