Pyrimidifen_CONF327_water

Title:	Pyrimidifen_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345606
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_CONF327_water
Cl	2.622150	-2.682190	1.108935
O	3.013423	1.827717	0.410331
O	-4.588854	1.283245	-0.776325
N	3.026375	-0.611124	-1.025940
N	0.830015	-0.611813	-1.736610
N	-0.809569	-1.997617	-0.742884
C	-1.110794	2.226626	0.153756
C	-0.522845	1.514659	1.210538
C	0.871113	1.386273	1.287554
C	-2.604493	2.358321	0.016369
C	1.662775	1.972004	0.290946
C	-0.291707	2.804626	-0.806646
C	-3.183701	1.178998	-0.750565
C	1.086370	2.687857	-0.747175
C	-1.394075	0.919991	2.283629
C	1.511116	0.643964	2.428179
C	3.811563	1.712678	-0.754552
C	3.359859	0.615941	-1.711955
C	-5.201749	0.199696	-1.444683
C	1.769902	-1.073984	-0.910304
C	1.417461	-2.068245	0.027377
C	0.115154	-2.517360	0.078813
C	-0.351360	-3.554920	1.050001
C	-6.702451	0.355316	-1.378422
C	-0.788671	-2.931969	2.373352
C	-0.394207	-1.075377	-1.588437
H	-2.839691	3.281816	-0.517673
H	-3.084120	2.429355	0.994798
H	-0.739136	3.364503	-1.619522
H	-2.879463	0.233441	-0.281096
H	-2.775814	1.169656	-1.771032
H	1.696706	3.155346	-1.509025
H	-1.702965	1.683261	3.002357
H	-2.304199	0.479269	1.879238
H	-0.889709	0.140254	2.847919
H	1.328251	1.149239	3.378404
H	1.111138	-0.365224	2.528658
H	2.586619	0.551057	2.313674
H	3.878172	2.657291	-1.304173
H	4.810846	1.490914	-0.378725
H	4.175650	0.446567	-2.417865
H	2.499971	0.925991	-2.297684
H	3.705241	-0.943693	-0.358005
H	-4.901457	-0.750179	-0.982260
H	-4.870528	0.159168	-2.490934
H	0.428184	-4.295042	1.230096
H	-1.194052	-4.080264	0.600955
H	-7.181793	-0.479177	-1.889722
H	-7.057313	0.361069	-0.347098
H	-7.032519	1.275373	-1.861754
H	-1.149000	-3.703561	3.053238
H	0.034538	-2.414024	2.865655
H	-1.596565	-2.216002	2.224187
H	-1.139912	-0.663474	-2.259031

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	1.731465
O2	C11	1.363569
O2	C17	1.416762
O3	C13	1.409250
O3	C19	1.412948
N4	C18	1.444824
N4	H43	1.008761
N4	C20	1.344000
N5	C26	1.317409
N5	C20	1.334081
N6	C26	1.318337
N6	C22	1.341802
C7	C10	1.505774
C7	C8	1.403342
C7	C12	1.388294
C8	C15	1.504725
C8	C9	1.401975
C9	C16	1.503879
C9	C11	1.401084
C10	H28	1.091976
C10	H27	1.092411
C10	C13	1.521339
C11	C14	1.386500
C12	C14	1.384293
C12	H29	1.083708
C13	H31	1.099005
C13	H30	1.098654
C14	H32	1.082345
C15	H33	1.092961
C15	H34	1.089079
C15	H35	1.086645
C16	H36	1.091636
C16	H37	1.090201
C16	H38	1.085564
C17	C18	1.524300
C17	H40	1.090409
C17	H39	1.094904
C18	H42	1.085641
C18	H41	1.092022
C19	H44	1.098305
C19	C24	1.510203
C19	H45	1.098176
C20	C21	1.411388
C21	C22	1.378533
C22	C23	1.495785
C23	H46	1.089910
C23	C25	1.526619
C23	H47	1.089843
C24	H49	1.090683
C24	H48	1.089759
C24	H50	1.090440
C25	H51	1.089695
C25	H53	1.089748
C25	H52	1.090093
C26	H54	1.084175

Solvation input


CPCM Dielectric	-0.03309061Eh
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	-1554.02769547	Eh
Nuclear Repulsion	2716.49364627	Eh
Electronic Energy	-4270.52134174	Eh
One Electron Energy	-7525.70761193	Eh
Two Electron Energy	3255.18627020	Eh
Potential Energy	-3102.44971453	Eh
Kinetic Energy	1548.42201906	Eh
Virial Ratio	2.00362025
Dispersion correction	-0.034702893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.91934	30.48705	1.56772
y	8.16154	-8.58491	-0.42337
z	2.67968	-2.92617	-0.24650
μ [Debye]			4.17486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02769547	Eh
Final Single Point Energy	-1554.06239836
CPCM Dielectric	-0.03309061	Eh
Nuclear Repulsion	2716.49364627	Eh
Dispersion correction	-0.034702893	Eh

Report data

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