Pyrimidifen_CONF116_water

Title:	Pyrimidifen_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345679
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_CONF116_water
Cl	2.693416	-2.730273	-0.827944
O	2.988686	1.708300	-0.469228
O	-4.706614	1.557178	0.382028
N	3.034173	-0.560839	1.231950
N	0.795158	-0.460988	1.789152
N	-0.835493	-1.780023	0.694675
C	-1.124787	2.301038	-0.336893
C	-0.543328	1.475285	-1.310693
C	0.844657	1.275720	-1.334062
C	-2.612473	2.519910	-0.244338
C	1.645757	1.918957	-0.384375
C	-0.295160	2.925367	0.587599
C	-3.312670	1.343422	0.417183
C	1.077642	2.749800	0.571530
C	-1.374016	0.773346	-2.347481
C	1.453755	0.387703	-2.380663
C	3.784088	1.733945	0.703107
C	3.341826	0.743622	1.776335
C	-5.433045	0.508968	0.990887
C	1.769717	-0.987524	1.044994
C	1.441721	-1.997996	0.118412
C	0.119579	-2.353001	-0.052593
C	-0.316903	-3.389022	-1.040264
C	-6.912649	0.750515	0.807700
C	-0.201925	-4.800186	-0.467092
C	-0.435718	-0.874565	1.566421
H	-3.045713	2.690572	-1.232904
H	-2.805546	3.422947	0.339022
H	-0.732219	3.571934	1.339380
H	-2.960139	1.240022	1.453599
H	-3.058816	0.405773	-0.096872
H	1.688912	3.261314	1.303754
H	-1.349003	-0.310489	-2.209024
H	-2.417980	1.074798	-2.330690
H	-0.998213	0.966664	-3.353669
H	1.441167	0.868548	-3.362393
H	2.485319	0.128974	-2.161633
H	0.898574	-0.544875	-2.484271
H	4.786629	1.481946	0.355764
H	3.838788	2.734656	1.144136
H	2.474138	1.103380	2.320374
H	4.156395	0.666354	2.498506
H	3.735578	-0.946611	0.617043
H	-5.188491	0.446168	2.059658
H	-5.153642	-0.455555	0.545873
H	0.267890	-3.314283	-1.958157
H	-1.354777	-3.186213	-1.304459
H	-7.226065	1.691700	1.260622
H	-7.187539	0.767144	-0.247469
H	-7.476758	-0.050991	1.284606
H	-0.805746	-4.909601	0.433795
H	-0.553043	-5.532493	-1.193799
H	0.828005	-5.050866	-0.213865
H	-1.206346	-0.423584	2.182322

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	1.731635
O2	C11	1.361997
O2	C17	1.416930
O3	C13	1.410676
O3	C19	1.413208
N4	C20	1.347539
N4	H43	1.009406
N4	C18	1.446590
N5	C20	1.334457
N5	C26	1.317464
N6	C26	1.318945
N6	C22	1.341222
C7	C10	1.506546
C7	C8	1.402943
C7	C12	1.390235
C8	C15	1.502561
C8	C9	1.402453
C9	C11	1.399078
C9	C16	1.501649
C10	H28	1.092274
C10	C13	1.520529
C10	H27	1.092742
C11	C14	1.388095
C12	C14	1.384076
C12	H29	1.083625
C13	H30	1.099603
C13	H31	1.099036
C14	H32	1.082335
C15	H34	1.086746
C15	H35	1.091336
C15	H33	1.092929
C16	H37	1.085836
C16	H38	1.090258
C16	H36	1.093236
C17	C18	1.525829
C17	H40	1.094953
C17	H39	1.090522
C18	H42	1.091340
C18	H41	1.085489
C19	H44	1.098190
C19	C24	1.510341
C19	H45	1.098366
C20	C21	1.409677
C21	C22	1.379613
C22	C23	1.496446
C23	H46	1.090915
C23	C25	1.527459
C23	H47	1.090006
C24	H49	1.090515
C24	H50	1.089986
C24	H48	1.090503
C25	H53	1.089826
C25	H51	1.090032
C25	H52	1.089798
C26	H54	1.084705

Solvation input


CPCM Dielectric	-0.03316307Eh
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	-1554.02829365	Eh
Nuclear Repulsion	2701.28828976	Eh
Electronic Energy	-4255.31658341	Eh
One Electron Energy	-7495.30749896	Eh
Two Electron Energy	3239.99091555	Eh
Potential Energy	-3102.42389253	Eh
Kinetic Energy	1548.39559888	Eh
Virial Ratio	2.00363776
Dispersion correction	-0.034013341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.72782	30.27083	1.54301
y	5.24127	-5.73117	-0.48990
z	-1.85792	2.15192	0.29400
μ [Debye]			4.18226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02829365	Eh
Final Single Point Energy	-1554.06230699
CPCM Dielectric	-0.03316307	Eh
Nuclear Repulsion	2701.28828976	Eh
Dispersion correction	-0.034013341	Eh

Report data

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