Pyrimidifen_CONF321_water

Title:	Pyrimidifen_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345610
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_CONF321_water
Cl	1.117363	-1.897081	-2.544058
O	2.349209	1.925212	0.534930
O	-4.047812	1.985063	0.563831
N	3.274307	-0.340243	-1.158104
N	2.929235	-1.296837	0.915181
N	1.232774	-2.906039	1.283354
C	-1.528232	0.707570	-0.387343
C	-1.029346	0.617898	0.919421
C	0.287679	1.017199	1.205629
C	-2.935218	0.341347	-0.786046
C	1.100491	1.511543	0.178392
C	-0.684446	1.187904	-1.382849
C	-3.895758	1.518094	-0.756495
C	0.611240	1.590047	-1.120180
C	-1.859841	0.086914	2.054363
C	0.798747	0.928060	2.616374
C	3.389245	2.032120	-0.422444
C	4.117343	0.717359	-0.645525
C	-4.959644	3.058752	0.664630
C	2.589113	-1.186889	-0.369424
C	1.545846	-1.995903	-0.869437
C	0.888569	-2.853441	-0.013252
C	-0.238712	-3.733638	-0.453706
C	-5.128463	3.436522	2.117271
C	-1.572277	-2.989971	-0.467096
C	2.227259	-2.127645	1.660159
H	-3.337821	-0.474194	-0.183178
H	-2.925160	-0.027593	-1.814355
H	-1.050208	1.249907	-2.401223
H	-4.866246	1.205920	-1.166483
H	-3.518487	2.318700	-1.408803
H	1.217134	1.953729	-1.938117
H	-1.384084	-0.780580	2.516891
H	-1.978643	0.832258	2.843802
H	-2.855428	-0.218943	1.749514
H	0.287934	1.642085	3.267354
H	0.622768	-0.060655	3.042519
H	1.863405	1.126625	2.692908
H	3.038448	2.446492	-1.369575
H	4.101791	2.749661	-0.012843
H	4.584789	0.382116	0.276516
H	4.919256	0.900932	-1.361805
H	2.900632	-0.186539	-2.082521
H	-5.930072	2.775608	0.235478
H	-4.599463	3.921106	0.087706
H	-0.298358	-4.574436	0.237089
H	-0.037956	-4.145248	-1.443646
H	-5.527784	2.606940	2.702050
H	-4.183476	3.748832	2.563527
H	-5.826919	4.268861	2.201405
H	-1.806871	-2.580406	0.515894
H	-1.567052	-2.169692	-1.184026
H	-2.378648	-3.668427	-0.745223
H	2.519319	-2.189914	2.702519

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	1.731392
O2	C11	1.362915
O2	C17	1.417628
O3	C19	1.412234
O3	C13	1.408702
N4	C18	1.446364
N4	C20	1.344737
N4	H43	1.008863
N5	C26	1.318334
N5	C20	1.333410
N6	C22	1.342546
N6	C26	1.317907
C7	C10	1.507545
C7	C8	1.401628
C7	C12	1.390585
C8	C15	1.503250
C8	C9	1.405671
C9	C11	1.400091
C9	C16	1.503109
C10	H27	1.091167
C10	H28	1.092537
C10	C13	1.519291
C11	C14	1.389899
C12	H29	1.083841
C12	C14	1.381852
C13	H31	1.099459
C13	H30	1.098813
C14	H32	1.080922
C15	H34	1.092184
C15	H33	1.092164
C15	H35	1.085207
C16	H38	1.085717
C16	H36	1.092949
C16	H37	1.090929
C17	C18	1.519371
C17	H40	1.091036
C17	H39	1.091705
C18	H42	1.090789
C18	H41	1.086763
C19	H44	1.098213
C19	C24	1.510422
C19	H45	1.098283
C20	C21	1.411709
C21	C22	1.378563
C22	C23	1.496499
C23	H47	1.090737
C23	C25	1.526963
C23	H46	1.089815
C24	H50	1.089820
C24	H48	1.090702
C24	H49	1.090726
C25	H52	1.089437
C25	H53	1.089904
C25	H51	1.090434
C26	H54	1.084293

Solvation input


CPCM Dielectric	-0.03605965Eh
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	-1554.02811242	Eh
Nuclear Repulsion	2731.08447480	Eh
Electronic Energy	-4285.11258722	Eh
One Electron Energy	-7555.95871907	Eh
Two Electron Energy	3270.84613185	Eh
Potential Energy	-3102.43747741	Eh
Kinetic Energy	1548.40936499	Eh
Virial Ratio	2.00362872
Dispersion correction	-0.035101755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.62612	28.52289	-0.10324
y	15.40450	-14.35086	1.05364
z	13.47356	-15.47643	-2.00287
μ [Debye]			5.75834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02811242	Eh
Final Single Point Energy	-1554.06321418
CPCM Dielectric	-0.03605965	Eh
Nuclear Repulsion	2731.0844748	Eh
Dispersion correction	-0.035101755	Eh

Report data

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