Pyrimidifen_CONF212_water

Title:	Pyrimidifen_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345645
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_CONF212_water
Cl	0.283496	-1.552857	1.746455
O	2.873141	2.249047	-0.513151
O	-2.843456	0.104964	-0.058073
N	2.530592	-0.690090	-0.058276
N	1.603436	-1.547175	-1.981857
N	-0.418054	-2.779515	-1.951366
C	-1.115589	2.342010	0.674774
C	-0.099708	2.191825	1.626072
C	1.246500	2.149756	1.225008
C	-2.577666	2.294195	1.022257
C	1.557078	2.257734	-0.130146
C	-0.764077	2.464397	-0.667390
C	-3.088768	0.855613	1.111224
C	0.554531	2.425826	-1.076484
C	-0.400164	2.037594	3.089621
C	2.323603	1.958302	2.252841
C	3.275723	1.249946	-1.439873
C	3.627853	-0.061514	-0.759291
C	-3.704047	0.413755	-1.138741
C	1.527830	-1.337150	-0.665190
C	0.410989	-1.835271	0.042690
C	-0.542528	-2.566631	-0.631406
C	-1.715199	-3.196290	0.053137
C	-3.197051	-0.271027	-2.386278
C	-1.341974	-4.531175	0.696462
C	0.633491	-2.247454	-2.539207
H	-3.146730	2.848056	0.272205
H	-2.795067	2.782764	1.973635
H	-1.542491	2.601320	-1.408896
H	-4.158715	0.859649	1.356975
H	-2.574053	0.334674	1.922361
H	0.800991	2.535622	-2.125307
H	-0.094100	1.054268	3.453960
H	0.142415	2.772736	3.687141
H	-1.455369	2.150179	3.323173
H	3.315598	1.903046	1.812745
H	2.334562	2.776063	2.976567
H	2.164135	1.041487	2.825600
H	2.515462	1.093298	-2.208779
H	4.168711	1.628621	-1.939463
H	4.420742	0.102012	-0.030599
H	4.027364	-0.740283	-1.513314
H	2.435774	-0.482832	0.922303
H	-3.751711	1.494548	-1.312677
H	-4.727126	0.086297	-0.911325
H	-2.494690	-3.357424	-0.691529
H	-2.126341	-2.526918	0.809017
H	-3.845376	-0.026445	-3.227593
H	-2.187008	0.058190	-2.636944
H	-3.189373	-1.356253	-2.277775
H	-2.221176	-4.988611	1.149565
H	-0.946642	-5.230141	-0.040819
H	-0.592683	-4.408723	1.478418
H	0.718572	-2.404654	-3.608809

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	1.731712
O2	C17	1.420946
O2	C11	1.370690
O3	C19	1.415561
O3	C13	1.410995
N4	H43	1.006718
N4	C18	1.445860
N4	C20	1.338866
N5	C26	1.319781
N5	C20	1.335455
N6	C22	1.342798
N6	C26	1.316963
C7	C10	1.503562
C7	C12	1.392819
C7	C8	1.399835
C8	C15	1.502011
C8	C9	1.405311
C9	C16	1.501082
C9	C11	1.394475
C10	H28	1.091367
C10	C13	1.529267
C10	H27	1.092325
C11	C14	1.388852
C12	H29	1.083747
C12	C14	1.381149
C13	H30	1.097814
C13	H31	1.092818
C14	H32	1.082972
C15	H34	1.091722
C15	H33	1.092405
C15	H35	1.086591
C16	H37	1.092077
C16	H36	1.086642
C16	H38	1.092718
C17	H39	1.092590
C17	H40	1.091060
C17	C18	1.518919
C18	H42	1.090361
C18	H41	1.089223
C19	H45	1.098015
C19	H44	1.095737
C19	C24	1.510735
C20	C21	1.412994
C21	C22	1.377856
C22	C23	1.496739
C23	C25	1.528097
C23	H47	1.090161
C23	H46	1.089999
C24	H48	1.089934
C24	H50	1.090664
C24	H49	1.091515
C25	H53	1.089902
C25	H52	1.090149
C25	H51	1.089746
C26	H54	1.084435

Solvation input


CPCM Dielectric	-0.03451877Eh
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	-1554.02691476	Eh
Nuclear Repulsion	2783.38698746	Eh
Electronic Energy	-4337.41390222	Eh
One Electron Energy	-7660.36202640	Eh
Two Electron Energy	3322.94812418	Eh
Potential Energy	-3102.43358755	Eh
Kinetic Energy	1548.40667279	Eh
Virial Ratio	2.00362969
Dispersion correction	-0.035733855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.70762	14.58206	-0.12555
y	4.91676	-4.34723	0.56953
z	1.05884	0.01127	1.07011
μ [Debye]			3.09773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02691476	Eh
Final Single Point Energy	-1554.06264861
CPCM Dielectric	-0.03451877	Eh
Nuclear Repulsion	2783.38698746	Eh
Dispersion correction	-0.035733855	Eh

Report data

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