Pyrimidifen_CONF187_water

Title:	Pyrimidifen_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345653
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_CONF187_water
Cl	1.354343	-1.984570	1.694845
O	2.339865	2.325397	-0.222728
O	-3.957346	1.752920	0.665936
N	3.324766	-0.394289	0.081472
N	2.559922	-1.127018	-1.968279
N	0.639819	-2.500349	-2.156849
C	-1.409153	0.508531	-0.084042
C	-0.745692	0.865107	1.095848
C	0.534792	1.445646	1.040977
C	-2.757526	-0.166037	-0.117582
C	1.113228	1.714506	-0.200074
C	-0.802896	0.798518	-1.303738
C	-3.901824	0.799814	-0.369654
C	0.433515	1.409570	-1.374207
C	-1.342588	0.610635	2.451236
C	1.268742	1.757568	2.313497
C	3.330299	1.815140	-1.103244
C	4.124625	0.673527	-0.481309
C	-5.002836	2.687099	0.500972
C	2.454241	-1.123871	-0.637948
C	1.444551	-1.894171	-0.030073
C	0.525465	-2.549737	-0.823485
C	-0.616972	-3.314510	-0.224540
C	-5.003952	3.640721	1.671642
C	-1.622105	-3.855884	-1.223888
C	1.653515	-1.809510	-2.640530
H	-2.949867	-0.739042	0.790461
H	-2.770372	-0.892508	-0.934413
H	-1.312896	0.537571	-2.224163
H	-4.846501	0.242664	-0.433945
H	-3.758212	1.294814	-1.340604
H	0.860441	1.635336	-2.342479
H	-1.247144	1.484375	3.096952
H	-2.397949	0.359889	2.411860
H	-0.832277	-0.211691	2.958297
H	2.312004	2.008632	2.141255
H	0.816681	2.601257	2.840934
H	1.245630	0.911291	3.000977
H	2.900484	1.511602	-2.057650
H	4.018986	2.635415	-1.310266
H	4.740208	1.051724	0.333056
H	4.808985	0.286487	-1.237546
H	3.120508	-0.303687	1.064335
H	-5.969698	2.170474	0.433960
H	-4.875307	3.240219	-0.439277
H	-1.126525	-2.666063	0.493919
H	-0.207893	-4.135358	0.372477
H	-5.813697	4.361357	1.559292
H	-5.156481	3.113903	2.614351
H	-4.068864	4.198136	1.736056
H	-1.172485	-4.566933	-1.915082
H	-2.419518	-4.373208	-0.690994
H	-2.080426	-3.060735	-1.811411
H	1.755440	-1.797364	-3.720156

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	1.729639
O2	C11	1.370525
O2	C17	1.420081
O3	C13	1.408524
O3	C19	1.411720
N4	C20	1.344496
N4	H43	1.007943
N4	C18	1.448008
N5	C20	1.334526
N5	C26	1.318822
N6	C26	1.318630
N6	C22	1.339170
C7	C10	1.508071
C7	C12	1.392587
C7	C8	1.399810
C8	C15	1.502703
C8	C9	1.407009
C9	C11	1.395379
C9	C16	1.501761
C10	H27	1.090812
C10	H28	1.093224
C10	C13	1.518495
C11	C14	1.390534
C12	H29	1.084147
C12	C14	1.380964
C13	H31	1.099269
C13	H30	1.098619
C14	H32	1.082029
C15	H33	1.090633
C15	H35	1.092588
C15	H34	1.085454
C16	H38	1.090572
C16	H36	1.086782
C16	H37	1.092868
C17	H39	1.089847
C17	H40	1.090871
C17	C18	1.523495
C18	H42	1.090891
C18	H41	1.088653
C19	H45	1.098305
C19	H44	1.098278
C19	C24	1.509922
C20	C21	1.407959
C21	C22	1.379851
C22	C23	1.499592
C23	H47	1.094334
C23	H46	1.093760
C23	C25	1.517259
C24	H50	1.090527
C24	H48	1.089782
C24	H49	1.090643
C25	H51	1.088806
C25	H53	1.089726
C25	H52	1.089710
C26	H54	1.084495

Solvation input


CPCM Dielectric	-0.03184248Eh
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	-1554.02577387	Eh
Nuclear Repulsion	2749.06345359	Eh
Electronic Energy	-4303.08922746	Eh
One Electron Energy	-7591.34756148	Eh
Two Electron Energy	3288.25833401	Eh
Potential Energy	-3102.43964754	Eh
Kinetic Energy	1548.41387366	Eh
Virial Ratio	2.00362429
Dispersion correction	-0.035500365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.32218	27.22078	-0.10140
y	13.07595	-12.92007	0.15588
z	2.93337	-2.51970	0.41367
μ [Debye]			1.15281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02577387	Eh
Final Single Point Energy	-1554.06127424
CPCM Dielectric	-0.03184248	Eh
Nuclear Repulsion	2749.06345359	Eh
Dispersion correction	-0.035500365	Eh

Report data

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