Pyrimidifen_CONF516_water

Title:	Pyrimidifen_CONF516_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345565
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_CONF516_water
Cl	0.799896	-0.140658	-2.573163
O	3.212403	1.676578	1.343908
O	-4.368074	0.079776	0.594492
N	3.165161	-0.412000	-0.729740
N	2.204343	-2.027431	0.602633
N	-0.022577	-2.759685	0.268285
C	-0.898470	1.470308	0.695525
C	-0.083282	2.263660	-0.125371
C	1.302938	2.313247	0.075564
C	-2.369707	1.343848	0.389588
C	1.858413	1.599277	1.141577
C	-0.314129	0.796176	1.761737
C	-3.078657	0.235784	1.144151
C	1.048587	0.865904	1.995904
C	-0.701999	3.022231	-1.265043
C	2.179376	3.092642	-0.864326
C	3.926423	0.457597	1.500759
C	4.278626	-0.194678	0.170990
C	-5.112840	-0.937514	1.233711
C	2.109764	-1.187920	-0.431283
C	0.919185	-1.164248	-1.184189
C	-0.142979	-1.956740	-0.796652
C	-1.446774	-1.937395	-1.539458
C	-6.440297	-1.098904	0.532429
C	-2.493612	-2.911382	-1.030745
C	1.140224	-2.750389	0.890473
H	-2.490227	1.155056	-0.681560
H	-2.878162	2.294675	0.582750
H	-0.915060	0.197312	2.433730
H	-3.145378	0.472603	2.215039
H	-2.515227	-0.703715	1.060872
H	1.468738	0.340620	2.843928
H	-0.093859	3.866686	-1.581423
H	-0.840002	2.379263	-2.138462
H	-1.683140	3.416960	-1.003398
H	2.012276	4.168185	-0.775140
H	3.236309	2.917174	-0.683209
H	1.977169	2.826257	-1.902674
H	4.858187	0.707061	2.010416
H	3.387393	-0.239451	2.142816
H	4.787968	-1.135690	0.385225
H	4.988838	0.428960	-0.369685
H	3.018136	0.308540	-1.418904
H	-5.270594	-0.688165	2.291603
H	-4.558998	-1.885394	1.211967
H	-1.248663	-2.131790	-2.597218
H	-1.843528	-0.917882	-1.508487
H	-6.307499	-1.382546	-0.512444
H	-7.018803	-1.884441	1.018380
H	-7.029235	-0.181763	0.569204
H	-2.728959	-2.752458	0.020397
H	-3.415129	-2.783150	-1.598493
H	-2.175684	-3.946894	-1.147282
H	1.236501	-3.417507	1.740124

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	1.729513
O2	C17	1.421387
O2	C11	1.371205
O3	C13	1.410340
O3	C19	1.413562
N4	H43	1.007840
N4	C18	1.448567
N4	C20	1.343500
N5	C26	1.318283
N5	C20	1.335180
N6	C22	1.339145
N6	C26	1.318829
C7	C12	1.390222
C7	C10	1.508021
C7	C8	1.402786
C8	C9	1.401585
C8	C15	1.502362
C9	C11	1.398102
C9	C16	1.502995
C10	H28	1.095404
C10	H27	1.094315
C10	C13	1.516503
C11	C14	1.386913
C12	H29	1.082280
C12	C14	1.384446
C13	H30	1.098788
C13	H31	1.098657
C14	H32	1.082402
C15	H35	1.089453
C15	H34	1.093304
C15	H33	1.087674
C16	H36	1.092094
C16	H37	1.086600
C16	H38	1.090878
C17	H39	1.090948
C17	H40	1.090260
C17	C18	1.522431
C18	H42	1.088878
C18	H41	1.091251
C19	H44	1.098270
C19	H45	1.098039
C19	C24	1.509962
C20	C21	1.408867
C21	C22	1.380732
C22	C23	1.500672
C23	H47	1.094431
C23	H46	1.093569
C23	C25	1.517666
C24	H48	1.090801
C24	H49	1.089902
C24	H50	1.090572
C25	H52	1.089943
C25	H53	1.089470
C25	H51	1.088827
C26	H54	1.084538

Solvation input


CPCM Dielectric	-0.03062520Eh
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	-1554.02567717	Eh
Nuclear Repulsion	2757.46048167	Eh
Electronic Energy	-4311.48615884	Eh
One Electron Energy	-7607.23023835	Eh
Two Electron Energy	3295.74407951	Eh
Potential Energy	-3102.42235357	Eh
Kinetic Energy	1548.39667640	Eh
Virial Ratio	2.00363537
Dispersion correction	-0.036214344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.18621	25.83807	0.65187
y	2.07984	-1.91161	0.16823
z	6.19539	-6.53903	-0.34364
μ [Debye]			1.92124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02567717	Eh
Final Single Point Energy	-1554.06189151
CPCM Dielectric	-0.0306252	Eh
Nuclear Repulsion	2757.46048167	Eh
Dispersion correction	-0.036214344	Eh

Report data

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