Pyrimidifen_CONF29_water

Title:	Pyrimidifen_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345616
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_CONF29_water
Cl	0.646804	-1.755546	-2.281576
O	2.889852	2.093615	0.163676
O	-4.876512	1.537424	0.329342
N	3.210513	-0.597914	-1.242057
N	2.839993	-1.204242	0.956931
N	0.823983	-2.237035	1.643669
C	-1.142395	1.053326	0.082684
C	-0.450212	1.184323	1.294444
C	0.911074	1.524414	1.302399
C	-2.593600	0.656743	0.011617
C	1.569886	1.756392	0.089379
C	-0.460874	1.314719	-1.099716
C	-3.506451	1.861427	0.234666
C	0.875796	1.668912	-1.110720
C	-1.124928	0.938261	2.614558
C	1.639339	1.637396	2.611363
C	3.778805	1.804081	-0.904824
C	4.250459	0.360027	-0.927065
C	-5.467233	1.135103	-0.891780
C	2.419507	-1.158629	-0.307196
C	1.171529	-1.729472	-0.633037
C	0.379455	-2.231086	0.377088
C	-0.974397	-2.817214	0.127684
C	-6.960085	1.011267	-0.697583
C	-0.879895	-4.291981	-0.259631
C	2.025228	-1.734751	1.847960
H	-2.828663	-0.118669	0.744546
H	-2.787297	0.220386	-0.970922
H	-0.983443	1.221629	-2.044175
H	-3.336719	2.595414	-0.565638
H	-3.244973	2.350757	1.176225
H	1.360997	1.850359	-2.060093
H	-2.188949	0.739853	2.518290
H	-0.683665	0.082226	3.131141
H	-1.016287	1.794051	3.283786
H	2.716505	1.704006	2.490050
H	1.320531	2.523584	3.166370
H	1.437170	0.779897	3.254294
H	3.362391	2.088495	-1.874498
H	4.649517	2.439874	-0.738945
H	4.709435	0.093202	0.021676
H	5.028058	0.285006	-1.688795
H	2.793366	-0.475546	-2.152895
H	-5.059733	0.175527	-1.231366
H	-5.247694	1.869030	-1.678850
H	-1.495952	-2.262274	-0.653309
H	-1.560881	-2.714996	1.041005
H	-7.203636	0.272116	0.066638
H	-7.408743	1.963258	-0.411559
H	-7.426165	0.689719	-1.628906
H	-1.874533	-4.709037	-0.414062
H	-0.315008	-4.429077	-1.181702
H	-0.392139	-4.874151	0.522256
H	2.390926	-1.760293	2.868555

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	1.730230
O2	C11	1.364386
O2	C17	1.419774
O3	C13	1.411031
O3	C19	1.414904
N4	C18	1.448571
N4	C20	1.346869
N4	H43	1.009263
N5	C20	1.333006
N5	C26	1.318793
N6	C22	1.342337
N6	C26	1.317958
C7	C8	1.401656
C7	C12	1.389556
C7	C10	1.506096
C8	C15	1.502827
C8	C9	1.403148
C9	C16	1.502172
C9	C11	1.399737
C10	H27	1.092567
C10	H28	1.092387
C10	C13	1.527845
C11	C14	1.389119
C12	H29	1.083396
C12	C14	1.382845
C13	H31	1.092862
C13	H30	1.099105
C14	H32	1.081505
C15	H35	1.091808
C15	H34	1.092871
C15	H33	1.086634
C16	H38	1.090659
C16	H36	1.086020
C16	H37	1.093161
C17	C18	1.519291
C17	H39	1.092959
C17	H40	1.090820
C18	H42	1.091110
C18	H41	1.087182
C19	H45	1.098328
C19	C24	1.510515
C19	H44	1.096431
C20	C21	1.410490
C21	C22	1.378169
C22	C23	1.496216
C23	H47	1.090214
C23	H46	1.090838
C23	C25	1.527705
C24	H49	1.090592
C24	H50	1.089948
C24	H48	1.090731
C25	H53	1.090034
C25	H51	1.089536
C25	H52	1.090003
C26	H54	1.084436

Solvation input


CPCM Dielectric	-0.03448550Eh
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	-1554.02571864	Eh
Nuclear Repulsion	2726.94457789	Eh
Electronic Energy	-4280.97029653	Eh
One Electron Energy	-7546.43424644	Eh
Two Electron Energy	3265.46394991	Eh
Potential Energy	-3102.43390145	Eh
Kinetic Energy	1548.40818281	Eh
Virial Ratio	2.00362794
Dispersion correction	-0.035115661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.07311	25.73497	0.66186
y	7.10063	-6.82440	0.27622
z	8.00585	-10.17778	-2.17193
μ [Debye]			5.81379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02571864	Eh
Final Single Point Energy	-1554.0608343
CPCM Dielectric	-0.0344855	Eh
Nuclear Repulsion	2726.94457789	Eh
Dispersion correction	-0.035115661	Eh

Report data

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