Pyrimidifen_CONF85_water

Title:	Pyrimidifen_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345553
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_CONF85_water
Cl	0.199461	-1.799473	1.628950
O	3.132490	1.809829	-0.299458
O	-4.304736	0.735747	1.360947
N	2.911652	-0.987468	0.621773
N	2.364902	-1.161636	-1.613974
N	0.188596	-1.754508	-2.331442
C	-0.908233	2.083221	0.676042
C	-0.477594	2.132190	-0.656309
C	0.887781	2.028926	-0.968189
C	-2.360346	2.104031	1.074681
C	1.820768	1.878477	0.065235
C	0.047800	1.942461	1.674037
C	-2.967727	0.720232	0.910498
C	1.396422	1.844232	1.388173
C	-1.454228	2.277529	-1.789144
C	1.325942	2.097705	-2.404225
C	4.092817	1.199961	0.546975
C	4.161562	-0.307776	0.363258
C	-5.021881	-0.447753	1.067935
C	2.000157	-1.241073	-0.333632
C	0.678206	-1.630924	-0.026978
C	-0.207357	-1.877738	-1.054667
C	-1.615255	-2.325848	-0.821646
C	-4.597756	-1.654505	1.884220
C	-1.702268	-3.835462	-0.607518
C	1.445691	-1.410021	-2.525615
H	-2.932167	2.833374	0.496751
H	-2.437583	2.404666	2.122277
H	-0.269088	1.904135	2.709612
H	-2.364063	-0.000262	1.476822
H	-2.923717	0.413106	-0.144120
H	2.092212	1.739098	2.208515
H	-1.158261	3.075765	-2.471675
H	-1.510696	1.362690	-2.384207
H	-2.462460	2.502307	-1.450047
H	2.372079	1.840778	-2.539468
H	0.742081	1.424191	-3.032849
H	1.184260	3.102409	-2.810745
H	5.057576	1.621776	0.261605
H	3.939844	1.456285	1.596911
H	4.917758	-0.689886	1.050581
H	4.493565	-0.551857	-0.642132
H	2.569658	-0.928141	1.569047
H	-4.945970	-0.679305	-0.003007
H	-6.070559	-0.221997	1.271891
H	-2.209190	-2.044755	-1.691390
H	-2.043182	-1.810621	0.037244
H	-4.658043	-1.452028	2.954503
H	-5.265277	-2.489098	1.665951
H	-3.583373	-1.984674	1.655874
H	-1.315517	-4.380907	-1.468384
H	-1.140452	-4.151284	0.271359
H	-2.740187	-4.135104	-0.462862
H	1.767155	-1.321025	-3.557371

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	1.731965
O2	C17	1.417962
O2	C11	1.363205
O3	C13	1.410935
O3	C19	1.414505
N4	C20	1.344596
N4	C18	1.446059
N4	H43	1.008865
N5	C20	1.333651
N5	C26	1.318231
N6	C26	1.317825
N6	C22	1.342430
C7	C10	1.505981
C7	C8	1.401074
C7	C12	1.389175
C8	C15	1.502748
C8	C9	1.404344
C9	C11	1.400380
C9	C16	1.502969
C10	H27	1.092210
C10	H28	1.092614
C10	C13	1.520121
C11	C14	1.389751
C12	H29	1.083652
C12	C14	1.382081
C13	H30	1.097381
C13	H31	1.099310
C14	H32	1.080804
C15	H33	1.091158
C15	H34	1.092803
C15	H35	1.087218
C16	H36	1.085682
C16	H38	1.093052
C16	H37	1.090726
C17	H39	1.090928
C17	H40	1.091544
C17	C18	1.520444
C18	H41	1.090987
C18	H42	1.086559
C19	H45	1.091920
C19	C24	1.517384
C19	H44	1.098315
C20	C21	1.411940
C21	C22	1.378870
C22	C23	1.495753
C23	H47	1.089161
C23	C25	1.527205
C23	H46	1.090058
C24	H50	1.090929
C24	H48	1.090934
C24	H49	1.090766
C25	H51	1.090035
C25	H53	1.089948
C25	H52	1.089865
C26	H54	1.084334

Solvation input


CPCM Dielectric	-0.03474705Eh
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	-1554.02701918	Eh
Nuclear Repulsion	2764.95312203	Eh
Electronic Energy	-4318.98014121	Eh
One Electron Energy	-7622.21666606	Eh
Two Electron Energy	3303.23652484	Eh
Potential Energy	-3102.43663758	Eh
Kinetic Energy	1548.40961840	Eh
Virial Ratio	2.00362785
Dispersion correction	-0.036139443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.00898	20.84462	0.83565
y	2.13059	-2.71973	-0.58914
z	-3.97247	5.17102	1.19855
μ [Debye]			4.00438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02701918	Eh
Final Single Point Energy	-1554.06315863
CPCM Dielectric	-0.03474705	Eh
Nuclear Repulsion	2764.95312203	Eh
Dispersion correction	-0.036139443	Eh

Report data

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