Pyrimidifen_CONF403_water

Title:	Pyrimidifen_CONF403_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345590
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_CONF403_water
Cl	-0.207536	-1.291948	-2.239527
O	2.998167	1.875610	0.041440
O	-3.584022	0.992026	-1.144057
N	2.652661	-0.611919	-1.666857
N	2.640880	-1.440937	0.491973
N	0.664127	-2.279857	1.488723
C	-1.098503	1.518800	0.764718
C	-0.149456	1.330577	1.784385
C	1.222438	1.446794	1.522796
C	-2.577442	1.422843	1.072314
C	1.651815	1.747290	0.224114
C	-0.631174	1.816644	-0.509863
C	-3.540970	1.851723	-0.023237
C	0.721894	1.934923	-0.786452
C	-0.568510	0.997787	3.189420
C	2.210646	1.270868	2.640873
C	3.599592	1.641826	-1.220771
C	3.858247	0.169236	-1.497292
C	-4.420146	-0.136089	-0.976947
C	1.989867	-1.182923	-0.643400
C	0.631518	-1.540434	-0.746293
C	-0.017931	-2.052316	0.358807
C	-1.485567	-2.356852	0.328622
C	-4.376475	-0.967039	-2.237892
C	-2.123474	-2.591101	1.685412
C	1.946506	-1.972033	1.478501
H	-2.805197	2.057895	1.933114
H	-2.825853	0.406870	1.399694
H	-1.320102	1.962747	-1.329387
H	-3.268246	2.843385	-0.393774
H	-4.542034	1.945274	0.415915
H	1.024465	2.168364	-1.798170
H	-0.160774	0.035689	3.506468
H	-0.197733	1.739104	3.900816
H	-1.646040	0.943799	3.312638
H	2.010849	0.365795	3.215559
H	3.236923	1.210636	2.290952
H	2.157894	2.104109	3.346552
H	3.030640	2.089139	-2.039364
H	4.561216	2.156042	-1.188810
H	4.464794	-0.267839	-0.708021
H	4.439726	0.106548	-2.417736
H	2.088363	-0.346850	-2.460213
H	-5.449665	0.186101	-0.772007
H	-4.104671	-0.744273	-0.120022
H	-1.642826	-3.229153	-0.314126
H	-1.996729	-1.534619	-0.176516
H	-4.708690	-0.394326	-3.104922
H	-3.370943	-1.340153	-2.437490
H	-5.036303	-1.828162	-2.135313
H	-1.972434	-1.744051	2.355162
H	-3.197919	-2.726188	1.562637
H	-1.733619	-3.480376	2.177699
H	2.498514	-2.180909	2.388445

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	1.730753
O2	C11	1.364734
O2	C17	1.417584
O3	C19	1.414098
O3	C13	1.413213
N4	C20	1.346405
N4	C18	1.446511
N4	H43	1.009013
N5	C20	1.333964
N5	C26	1.318126
N6	C26	1.318846
N6	C22	1.339286
C7	C10	1.513633
C7	C12	1.389843
C7	C8	1.405645
C8	C9	1.401438
C8	C15	1.503489
C9	C11	1.400442
C9	C16	1.502532
C10	H27	1.093682
C10	H28	1.095941
C10	C13	1.520709
C11	C14	1.386075
C12	H29	1.080550
C12	C14	1.386104
C13	H31	1.097149
C13	H30	1.093192
C14	H32	1.081488
C15	H34	1.092296
C15	H35	1.085895
C15	H33	1.091971
C16	H36	1.090569
C16	H38	1.093186
C16	H37	1.085964
C17	H39	1.092653
C17	H40	1.090945
C17	C18	1.520489
C18	H42	1.090534
C18	H41	1.087144
C19	H44	1.098051
C19	C24	1.510751
C19	H45	1.097148
C20	C21	1.408372
C21	C22	1.380237
C22	C23	1.499203
C23	H47	1.092025
C23	C25	1.517457
C23	H46	1.094881
C24	H49	1.090939
C24	H48	1.090921
C24	H50	1.089692
C25	H51	1.090354
C25	H52	1.089841
C25	H53	1.088643
C26	H54	1.084592

Solvation input


CPCM Dielectric	-0.03456296Eh
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	-1554.02349728	Eh
Nuclear Repulsion	2811.91473634	Eh
Electronic Energy	-4365.93823362	Eh
One Electron Energy	-7717.18533739	Eh
Two Electron Energy	3351.24710376	Eh
Potential Energy	-3102.41743759	Eh
Kinetic Energy	1548.39394030	Eh
Virial Ratio	2.00363574
Dispersion correction	-0.038189105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.43813	18.95617	-0.48195
y	4.48786	-4.09778	0.39008
z	13.10020	-13.85517	-0.75497
μ [Debye]			2.48320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02349728	Eh
Final Single Point Energy	-1554.06168639
CPCM Dielectric	-0.03456296	Eh
Nuclear Repulsion	2811.91473634	Eh
Dispersion correction	-0.038189105	Eh

Report data

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