Pyrimidifen_CONF337_water

Title:	Pyrimidifen_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345604
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_CONF337_water
Cl	0.578596	-1.184454	-2.328157
O	2.806204	2.200135	0.476316
O	-4.787327	1.059653	1.582797
N	3.127566	-0.332026	-0.989869
N	2.849101	-1.668008	0.866906
N	0.863096	-2.906715	1.223418
C	-1.115573	0.829799	0.791385
C	-0.689624	1.505970	-0.358463
C	0.640540	1.944913	-0.470608
C	-2.525345	0.331946	0.965236
C	1.523004	1.730112	0.589415
C	-0.211475	0.646263	1.833676
C	-3.439312	1.459911	1.443048
C	1.092308	1.096623	1.748972
C	-1.615494	1.758720	-1.514833
C	1.096321	2.615535	-1.733751
C	3.869329	1.302455	0.766762
C	4.229441	0.411754	-0.413845
C	-5.525708	1.058731	0.372698
C	2.384333	-1.209681	-0.296149
C	1.138638	-1.674744	-0.766660
C	0.382539	-2.498389	0.038345
C	-0.973462	-2.993631	-0.355781
C	-5.990558	2.440481	-0.043313
C	-0.889936	-4.247939	-1.223308
C	2.067084	-2.482672	1.549941
H	-2.535548	-0.471075	1.705894
H	-2.905089	-0.101017	0.036835
H	-0.536740	0.137924	2.733844
H	-3.346569	2.324854	0.774936
H	-3.104900	1.793244	2.428826
H	1.764141	0.950847	2.584969
H	-1.284128	1.226108	-2.409035
H	-2.639828	1.451350	-1.319546
H	-1.642921	2.818036	-1.776568
H	0.568418	3.557157	-1.900430
H	2.159881	2.837104	-1.729066
H	0.896176	1.989238	-2.605497
H	4.739588	1.917384	1.000308
H	3.654083	0.703794	1.652029
H	5.023446	-0.264200	-0.092547
H	4.641386	1.015071	-1.220985
H	2.687319	0.099853	-1.786984
H	-6.391983	0.416544	0.544555
H	-4.951234	0.599167	-0.440329
H	-1.526156	-2.215161	-0.884021
H	-1.527231	-3.217299	0.556187
H	-6.603706	2.364357	-0.942265
H	-6.596325	2.906779	0.734691
H	-5.157551	3.105834	-0.274392
H	-0.370054	-4.055128	-2.161517
H	-0.365088	-5.051453	-0.706653
H	-1.890117	-4.605975	-1.465926
H	2.465698	-2.841515	2.492315

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	1.729828
O2	C17	1.421416
O2	C11	1.371246
O3	C19	1.417585
O3	C13	1.413110
N4	H43	1.007834
N4	C18	1.448841
N4	C20	1.343101
N5	C26	1.319759
N5	C20	1.333705
N6	C26	1.317580
N6	C22	1.342409
C7	C10	1.505171
C7	C8	1.400282
C7	C12	1.391923
C8	C15	1.502767
C8	C9	1.405199
C9	C16	1.501000
C9	C11	1.395898
C10	H28	1.092516
C10	H27	1.092484
C10	C13	1.528380
C11	C14	1.389741
C12	C14	1.381973
C12	H29	1.083747
C13	H30	1.096860
C13	H31	1.093024
C14	H32	1.082359
C15	H33	1.092280
C15	H34	1.087140
C15	H35	1.091516
C16	H37	1.086404
C16	H38	1.091901
C16	H36	1.092298
C17	H40	1.090148
C17	H39	1.090886
C17	C18	1.522124
C18	H41	1.091142
C18	H42	1.088653
C19	C24	1.516042
C19	H44	1.091958
C19	H45	1.096464
C20	C21	1.410468
C21	C22	1.377719
C22	C23	1.496442
C23	C25	1.527373
C23	H46	1.091111
C23	H47	1.090125
C24	H50	1.090868
C24	H49	1.090723
C24	H48	1.090807
C25	H52	1.089969
C25	H51	1.089812
C25	H53	1.089686
C26	H54	1.084311

Solvation input


CPCM Dielectric	-0.03271705Eh
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	-1554.02476723	Eh
Nuclear Repulsion	2732.30705216	Eh
Electronic Energy	-4286.33181939	Eh
One Electron Energy	-7556.56161852	Eh
Two Electron Energy	3270.22979913	Eh
Potential Energy	-3102.43048144	Eh
Kinetic Energy	1548.40571422	Eh
Virial Ratio	2.00362893
Dispersion correction	-0.035580382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.33953	24.82954	0.49001
y	10.47124	-9.82818	0.64306
z	-0.79584	-1.00580	-1.80164
μ [Debye]			5.01936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02476723	Eh
Final Single Point Energy	-1554.06034761
CPCM Dielectric	-0.03271705	Eh
Nuclear Repulsion	2732.30705216	Eh
Dispersion correction	-0.035580382	Eh

Report data

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