Pyrimidifen_CONF279_water

Title:	Pyrimidifen_CONF279_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345622
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_CONF279_water
Cl	0.637481	-2.093562	-2.195116
O	2.678308	2.016800	0.050106
O	-5.027644	1.682347	0.683385
N	3.087683	-0.537832	-1.441415
N	3.093784	-1.206044	0.769937
N	1.419369	-2.629906	1.649099
C	-1.363094	1.004743	0.115671
C	-0.599518	1.034446	1.290854
C	0.764905	1.359235	1.246562
C	-2.837277	0.697444	0.106836
C	1.361374	1.665583	0.016867
C	-0.736328	1.312830	-1.085649
C	-3.652090	1.934369	0.483717
C	0.606196	1.641263	-1.149254
C	-1.204814	0.709567	2.627471
C	1.556121	1.398118	2.523481
C	3.501047	1.888230	-1.097274
C	4.082659	0.492568	-1.246644
C	-5.756869	1.259103	-0.454675
C	2.524896	-1.229783	-0.436152
C	1.368938	-2.017761	-0.627558
C	0.842095	-2.712299	0.439786
C	-0.392223	-3.550826	0.331001
C	-5.813478	2.275436	-1.578669
C	-1.656564	-2.708793	0.484203
C	2.505206	-1.888097	1.732941
H	-3.081103	-0.119475	0.789526
H	-3.115566	0.356339	-0.892921
H	-1.312315	1.296087	-2.003401
H	-3.489785	2.715996	-0.268950
H	-3.288822	2.337959	1.432004
H	1.038287	1.873956	-2.112582
H	-1.055387	1.522593	3.340529
H	-2.273542	0.521124	2.575665
H	-0.742140	-0.177908	3.065925
H	2.624209	1.499628	2.357106
H	1.245021	2.235958	3.152799
H	1.403205	0.493270	3.113062
H	2.987056	2.192375	-2.011265
H	4.326474	2.587132	-0.954907
H	4.690942	0.241338	-0.381711
H	4.747534	0.502804	-2.111405
H	2.560831	-0.475100	-2.299535
H	-6.767715	1.063299	-0.091923
H	-5.373774	0.306282	-0.838240
H	-0.358452	-4.306134	1.116044
H	-0.415121	-4.079539	-0.622627
H	-6.180116	3.240497	-1.226139
H	-4.845741	2.430329	-2.057024
H	-6.500032	1.919115	-2.347622
H	-1.666853	-2.182935	1.439519
H	-1.741029	-1.967825	-0.310238
H	-2.541860	-3.342930	0.443664
H	2.981432	-1.839746	2.705884

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	1.731477
O2	C11	1.363368
O2	C17	1.417713
O3	C19	1.416363
O3	C13	1.412633
N4	H43	1.008900
N4	C18	1.445558
N4	C20	1.343904
N5	C26	1.318710
N5	C20	1.333735
N6	C26	1.317707
N6	C22	1.342562
C7	C8	1.401779
C7	C10	1.505897
C7	C12	1.389577
C8	C15	1.502822
C8	C9	1.403246
C9	C11	1.400633
C9	C16	1.502683
C10	H28	1.092388
C10	H27	1.092187
C10	C13	1.528379
C11	C14	1.389505
C12	H29	1.083656
C12	C14	1.383577
C13	H30	1.097174
C13	H31	1.092747
C14	H32	1.081133
C15	H35	1.092667
C15	H34	1.086450
C15	H33	1.091692
C16	H38	1.090752
C16	H36	1.085724
C16	H37	1.093069
C17	H40	1.090900
C17	H39	1.091820
C17	C18	1.519361
C18	H41	1.086846
C18	H42	1.090860
C19	H44	1.091667
C19	C24	1.516410
C19	H45	1.096244
C20	C21	1.412014
C21	C22	1.378104
C22	C23	1.496163
C23	H46	1.089919
C23	H47	1.090627
C23	C25	1.526777
C24	H49	1.090564
C24	H48	1.090891
C24	H50	1.090692
C25	H53	1.089735
C25	H51	1.090533
C25	H52	1.089635
C26	H54	1.084319

Solvation input


CPCM Dielectric	-0.03548198Eh
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	-1554.02608401	Eh
Nuclear Repulsion	2715.49694676	Eh
Electronic Energy	-4269.52303076	Eh
One Electron Energy	-7523.60038040	Eh
Two Electron Energy	3254.07734964	Eh
Potential Energy	-3102.42817280	Eh
Kinetic Energy	1548.40208879	Eh
Virial Ratio	2.00363213
Dispersion correction	-0.035095242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.79188	26.20548	0.41360
y	13.71102	-13.28495	0.42607
z	7.82839	-10.11090	-2.28252
μ [Debye]			5.99480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02608401	Eh
Final Single Point Energy	-1554.06117925
CPCM Dielectric	-0.03548198	Eh
Nuclear Repulsion	2715.49694676	Eh
Dispersion correction	-0.035095242	Eh

Report data

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