Pyrimidifen_CONF394_water

Title:	Pyrimidifen_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345593
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_CONF394_water
Cl	1.182174	-0.717443	-2.596211
O	2.461663	1.861962	1.374609
O	-3.866685	1.213044	1.713227
N	3.244980	-0.310929	-0.447943
N	2.461474	-1.994160	0.916645
N	0.462819	-3.166016	0.428851
C	-1.362229	0.653221	0.242531
C	-0.632948	1.547147	-0.551094
C	0.666646	1.929831	-0.178881
C	-2.745044	0.182846	-0.125005
C	1.208506	1.441616	1.010847
C	-0.793507	0.196041	1.427912
C	-3.840372	1.146719	0.303632
C	0.471383	0.588354	1.823106
C	-1.187980	2.098295	-1.834064
C	1.460197	2.837841	-1.072784
C	3.409227	0.875646	1.759720
C	4.116399	0.242874	0.568872
C	-4.582111	2.315358	2.232386
C	2.342128	-1.275063	-0.199934
C	1.283320	-1.559395	-1.088145
C	0.335001	-2.490027	-0.724026
C	-0.851761	-2.813881	-1.575695
C	-6.075474	2.269885	1.970742
C	-0.529185	-3.894499	-2.605737
C	1.522483	-2.889079	1.160597
H	-2.932702	-0.789802	0.337778
H	-2.838063	0.020610	-1.200380
H	-1.349439	-0.490681	2.054700
H	-4.802074	0.801976	-0.095688
H	-3.654828	2.142101	-0.123461
H	0.875292	0.225002	2.759280
H	-0.636804	1.717111	-2.697012
H	-2.235068	1.852928	-1.987841
H	-1.105493	3.185865	-1.868392
H	1.482498	2.460831	-2.096802
H	1.022339	3.837786	-1.119077
H	2.489512	2.950917	-0.743487
H	4.160226	1.385183	2.365118
H	2.954585	0.111094	2.389675
H	4.796067	-0.520662	0.950283
H	4.732859	0.986466	0.066483
H	3.041525	0.305277	-1.219131
H	-4.166788	3.253408	1.840152
H	-4.398587	2.309604	3.308698
H	-1.217688	-1.919751	-2.081890
H	-1.651166	-3.161756	-0.921017
H	-6.514301	1.337098	2.328184
H	-6.560360	3.090103	2.501719
H	-6.317880	2.379080	0.913016
H	-1.413864	-4.128506	-3.197300
H	0.254996	-3.575677	-3.292501
H	-0.199400	-4.814358	-2.122824
H	1.639390	-3.459377	2.075448

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	1.730138
O2	C17	1.420918
O2	C11	1.370918
O3	C19	1.412960
O3	C13	1.411400
N4	C18	1.449131
N4	C20	1.343951
N4	H43	1.007886
N5	C26	1.319885
N5	C20	1.333451
N6	C26	1.317207
N6	C22	1.342544
C7	C10	1.506158
C7	C12	1.391972
C7	C8	1.400284
C8	C15	1.502610
C8	C9	1.404968
C9	C16	1.501089
C9	C11	1.395500
C10	H27	1.093356
C10	C13	1.520699
C10	H28	1.091515
C11	C14	1.389666
C12	H29	1.083287
C12	C14	1.382040
C13	H30	1.096893
C13	H31	1.098918
C14	H32	1.082400
C15	H35	1.091234
C15	H34	1.086391
C15	H33	1.092600
C16	H36	1.091443
C16	H37	1.092590
C16	H38	1.086606
C17	C18	1.522699
C17	H39	1.090933
C17	H40	1.089992
C18	H42	1.088736
C18	H41	1.091059
C19	H44	1.098307
C19	H45	1.091862
C19	C24	1.516792
C20	C21	1.410971
C21	C22	1.377667
C22	C23	1.496204
C23	H46	1.090690
C23	C25	1.527343
C23	H47	1.090261
C24	H50	1.090628
C24	H49	1.090783
C24	H48	1.091066
C25	H53	1.090002
C25	H51	1.089662
C25	H52	1.090061
C26	H54	1.084371

Solvation input


CPCM Dielectric	-0.03345012Eh
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	-1554.02529743	Eh
Nuclear Repulsion	2739.03330562	Eh
Electronic Energy	-4293.05860305	Eh
One Electron Energy	-7571.07041206	Eh
Two Electron Energy	3278.01180900	Eh
Potential Energy	-3102.43799857	Eh
Kinetic Energy	1548.41270114	Eh
Virial Ratio	2.00362474
Dispersion correction	-0.035229428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.36890	25.42870	0.05980
y	11.78655	-10.63766	1.14889
z	2.73859	-4.01394	-1.27535
μ [Debye]			4.36572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02529743	Eh
Final Single Point Energy	-1554.06052686
CPCM Dielectric	-0.03345012	Eh
Nuclear Repulsion	2739.03330562	Eh
Dispersion correction	-0.035229428	Eh

Report data

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