Pyrimidifen_CONF228_water

Title:	Pyrimidifen_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345640
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_CONF228_water
Cl	0.352695	-2.070038	1.516829
O	3.053233	1.810018	-0.162964
O	-4.472523	0.316710	0.991305
N	3.034423	-1.029531	0.660859
N	2.572858	-1.088902	-1.600562
N	0.450853	-1.733668	-2.425550
C	-1.046698	1.822073	0.577978
C	-0.540885	1.973752	-0.720523
C	0.844161	1.956679	-0.952329
C	-2.518167	1.799621	0.897252
C	1.721845	1.776754	0.124754
C	-0.145161	1.633816	1.618462
C	-3.097548	0.403500	0.677492
C	1.221113	1.608544	1.410683
C	-1.454289	2.149003	-1.901283
C	1.362220	2.151029	-2.350257
C	4.010715	1.257467	0.724625
C	4.228563	-0.230279	0.497460
C	-4.752336	0.128496	2.368075
C	2.170761	-1.273318	-0.341672
C	0.865553	-1.754246	-0.106996
C	0.020463	-1.967084	-1.178185
C	-1.377711	-2.480449	-1.002386
C	-4.584591	-1.310131	2.818411
C	-2.304777	-2.208600	-2.174561
C	1.695471	-1.319553	-2.555818
H	-3.074523	2.525514	0.300809
H	-2.653451	2.090071	1.942095
H	-0.520154	1.506433	2.627283
H	-2.508462	-0.322622	1.251416
H	-2.997123	0.126711	-0.375964
H	1.870348	1.460133	2.261838
H	-1.382816	1.300348	-2.586506
H	-2.499278	2.241280	-1.616805
H	-1.196995	3.038377	-2.479744
H	0.844514	1.505205	-3.060586
H	1.201872	3.177456	-2.690460
H	2.424209	1.943807	-2.441002
H	4.948667	1.774300	0.515945
H	3.769232	1.459025	1.769888
H	4.975194	-0.569110	1.216949
H	4.639364	-0.405556	-0.493294
H	2.657632	-1.060188	1.596109
H	-5.788769	0.439953	2.514190
H	-4.136375	0.788163	2.990304
H	-1.807865	-2.059501	-0.093341
H	-1.316618	-3.558421	-0.818874
H	-5.223033	-1.983077	2.244708
H	-3.553583	-1.655122	2.726228
H	-4.864712	-1.399940	3.868796
H	-3.308668	-2.556179	-1.931582
H	-2.370005	-1.142414	-2.395675
H	-1.988025	-2.719758	-3.081473
H	2.044022	-1.153579	-3.569268

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	1.731923
O2	C17	1.417709
O2	C11	1.362528
O3	C19	1.417468
O3	C13	1.412999
N4	C20	1.345516
N4	C18	1.446193
N4	H43	1.008764
N5	C20	1.334352
N5	C26	1.317392
N6	C26	1.318156
N6	C22	1.340014
C7	C10	1.505875
C7	C8	1.401770
C7	C12	1.389538
C8	C15	1.503068
C8	C9	1.404414
C9	C11	1.401003
C9	C16	1.503449
C10	C13	1.527459
C10	H28	1.092868
C10	H27	1.091878
C11	C14	1.390194
C12	H29	1.083774
C12	C14	1.382214
C13	H31	1.093831
C13	H30	1.097116
C14	H32	1.080739
C15	H33	1.093094
C15	H34	1.086943
C15	H35	1.091698
C16	H38	1.085816
C16	H37	1.093161
C16	H36	1.090722
C17	H39	1.091063
C17	H40	1.091565
C17	C18	1.520674
C18	H41	1.090839
C18	H42	1.086772
C19	H44	1.092039
C19	H45	1.096238
C19	C24	1.516769
C20	C21	1.410650
C21	C22	1.380914
C22	C23	1.499780
C23	H47	1.095186
C23	C25	1.518996
C23	H46	1.090226
C24	H49	1.091098
C24	H50	1.090799
C24	H48	1.090688
C25	H53	1.088165
C25	H52	1.090825
C25	H51	1.089792
C26	H54	1.084489

Solvation input


CPCM Dielectric	-0.03527772Eh
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	-1554.02461035	Eh
Nuclear Repulsion	2759.59487780	Eh
Electronic Energy	-4313.61948815	Eh
One Electron Energy	-7611.72434752	Eh
Two Electron Energy	3298.10485937	Eh
Potential Energy	-3102.41539560	Eh
Kinetic Energy	1548.39078525	Eh
Virial Ratio	2.00363850
Dispersion correction	-0.035863930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.48591	22.46505	0.97915
y	8.27616	-8.29679	-0.02064
z	-1.94414	4.08805	2.14391
μ [Debye]			5.99104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02461035	Eh
Final Single Point Energy	-1554.06047428
CPCM Dielectric	-0.03527772	Eh
Nuclear Repulsion	2759.5948778	Eh
Dispersion correction	-0.035863930	Eh

Report data

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