Pyrimidifen_CONF205_water

Title:	Pyrimidifen_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345649
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_CONF205_water
Cl	0.306613	-2.084648	1.482108
O	3.242897	2.106973	0.360515
O	-4.254237	0.168544	0.990933
N	2.939777	-0.983793	0.562410
N	2.321300	-0.768299	-1.652239
N	0.147376	-1.333798	-2.401670
C	-0.890807	1.621584	0.251762
C	-0.187608	2.079815	-0.872518
C	1.205600	2.227776	-0.834246
C	-2.363324	1.317592	0.141303
C	1.883644	1.957880	0.359666
C	-0.189364	1.412871	1.432054
C	-2.948298	0.577972	1.328887
C	1.181457	1.590720	1.497686
C	-0.933148	2.371425	-2.145051
C	1.954773	2.650553	-2.066626
C	4.049352	1.186817	1.082457
C	4.144976	-0.188813	0.446574
C	-4.877912	-0.571111	2.020669
C	2.009449	-1.100489	-0.398908
C	0.717549	-1.604887	-0.129789
C	-0.198488	-1.694389	-1.155296
C	-1.586787	-2.220656	-0.961015
C	-6.243873	-1.017147	1.557073
C	-1.626164	-3.746565	-1.020451
C	1.380295	-0.897270	-2.566810
H	-2.524583	0.705022	-0.751656
H	-2.932282	2.239186	-0.022744
H	-0.701307	1.087211	2.327510
H	-2.965680	1.220290	2.220483
H	-2.331198	-0.295891	1.579997
H	1.690501	1.410137	2.435099
H	-1.055990	1.470573	-2.752650
H	-1.931520	2.760252	-1.949304
H	-0.421758	3.106465	-2.762768
H	1.642778	2.074739	-2.938284
H	1.775505	3.702160	-2.302759
H	3.028256	2.523649	-1.963370
H	5.048623	1.624015	1.086951
H	3.736237	1.102420	2.127183
H	4.955000	-0.718449	0.951608
H	4.424967	-0.107893	-0.600564
H	2.631122	-1.145753	1.509099
H	-4.966615	0.038836	2.929542
H	-4.266466	-1.444671	2.284491
H	-2.217454	-1.807751	-1.748471
H	-1.998652	-1.880615	-0.010166
H	-6.733335	-1.583003	2.349771
H	-6.882411	-0.167488	1.312949
H	-6.177929	-1.662495	0.680453
H	-2.649684	-4.102476	-0.903261
H	-1.252932	-4.114716	-1.976233
H	-1.025559	-4.196251	-0.229980
H	1.659081	-0.614428	-3.575938

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	1.731257
O2	C17	1.420654
O2	C11	1.367406
O3	C13	1.409724
O3	C19	1.412946
N4	H43	1.008821
N4	C18	1.448418
N4	C20	1.342855
N5	C20	1.333582
N5	C26	1.318546
N6	C22	1.342794
N6	C26	1.318301
C7	C10	1.507620
C7	C8	1.403022
C7	C12	1.388767
C8	C9	1.401565
C8	C15	1.503398
C9	C11	1.399290
C9	C16	1.502918
C10	C13	1.516439
C10	H28	1.095427
C10	H27	1.094816
C11	C14	1.386709
C12	C14	1.383867
C12	H29	1.081657
C13	H30	1.099008
C13	H31	1.098865
C14	H32	1.081887
C15	H33	1.093527
C15	H35	1.087832
C15	H34	1.089151
C16	H37	1.092599
C16	H38	1.085879
C16	H36	1.090271
C17	H39	1.090736
C17	H40	1.093900
C17	C18	1.518502
C18	H41	1.091656
C18	H42	1.086941
C19	H45	1.098442
C19	C24	1.509874
C19	H44	1.098159
C20	C21	1.412745
C21	C22	1.377969
C22	C23	1.497356
C23	H47	1.090584
C23	C25	1.527574
C23	H46	1.090100
C24	H49	1.090526
C24	H48	1.090017
C24	H50	1.090544
C25	H51	1.089954
C25	H52	1.090118
C25	H53	1.089857
C26	H54	1.084463

Solvation input


CPCM Dielectric	-0.03370806Eh
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	-1554.02528208	Eh
Nuclear Repulsion	2758.42279799	Eh
Electronic Energy	-4312.44808007	Eh
One Electron Energy	-7609.44896632	Eh
Two Electron Energy	3297.00088625	Eh
Potential Energy	-3102.42853172	Eh
Kinetic Energy	1548.40324964	Eh
Virial Ratio	2.00363086
Dispersion correction	-0.035836431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.81991	22.53259	0.71268
y	4.48965	-5.08024	-0.59059
z	-2.64860	4.65962	2.01103
μ [Debye]			5.62705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02528208	Eh
Final Single Point Energy	-1554.06111851
CPCM Dielectric	-0.03370806	Eh
Nuclear Repulsion	2758.42279799	Eh
Dispersion correction	-0.035836431	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License