Pyrimidifen_CONF358_water

Title:	Pyrimidifen_CONF358_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345601
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_CONF358_water
Cl	0.248245	-1.574775	1.448847
O	3.208115	2.178300	-0.113070
O	-4.404149	0.827897	0.594911
N	2.837004	-0.749228	0.166208
N	2.197794	-1.285423	-1.978826
N	0.062716	-2.188657	-2.459375
C	-0.944523	2.136330	0.186721
C	-0.148293	2.087540	1.337587
C	1.251940	2.071187	1.231340
C	-2.449162	2.142205	0.243083
C	1.842034	2.115052	-0.032881
C	-0.321402	2.156292	-1.057470
C	-3.005344	0.739015	0.427903
C	1.055832	2.153120	-1.178120
C	-0.749963	2.025815	2.711944
C	2.087566	1.980681	2.474449
C	3.871210	1.237308	-0.945677
C	4.061022	-0.104953	-0.260831
C	-5.045767	-0.414750	0.806402
C	1.904169	-1.209386	-0.679069
C	0.635228	-1.644375	-0.237533
C	-0.265228	-2.134187	-1.158053
C	-1.610967	-2.662671	-0.775222
C	-5.251597	-1.217037	-0.463403
C	-1.539948	-4.135384	-0.376363
C	1.266332	-1.763262	-2.782589
H	-2.841118	2.560909	-0.686607
H	-2.808621	2.785928	1.049134
H	-0.929032	2.193871	-1.953855
H	-2.548211	0.256434	1.303904
H	-2.738817	0.129570	-0.445314
H	1.508603	2.199512	-2.160466
H	-1.834258	2.095641	2.707259
H	-0.490436	1.089911	3.211664
H	-0.377169	2.831282	3.347364
H	1.830016	1.091188	3.054019
H	3.151669	1.934264	2.261598
H	1.923568	2.837160	3.131630
H	3.357748	1.118091	-1.900770
H	4.856492	1.654056	-1.158802
H	4.673440	0.020248	0.631389
H	4.618325	-0.756373	-0.936175
H	2.561030	-0.590275	1.122548
H	-6.015753	-0.184506	1.252520
H	-4.490272	-1.010115	1.542885
H	-2.277383	-2.547421	-1.630351
H	-2.036960	-2.082027	0.043362
H	-5.806510	-2.127532	-0.233696
H	-5.828767	-0.653200	-1.197319
H	-4.310880	-1.516608	-0.925909
H	-1.141210	-4.746815	-1.185831
H	-0.908669	-4.283371	0.499928
H	-2.535546	-4.508164	-0.136494
H	1.530575	-1.814863	-3.832942

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	1.731611
O2	C11	1.369893
O2	C17	1.420702
O3	C13	1.411541
O3	C19	1.414416
N4	C20	1.340306
N4	C18	1.447644
N4	H43	1.007975
N5	C20	1.334678
N5	C26	1.319843
N6	C22	1.343113
N6	C26	1.316860
C7	C12	1.391650
C7	C10	1.505706
C7	C8	1.400305
C8	C9	1.404353
C8	C15	1.501557
C9	C11	1.395847
C9	C16	1.500594
C10	C13	1.520671
C10	H27	1.092367
C10	H28	1.092387
C11	C14	1.389653
C12	C14	1.382512
C12	H29	1.083574
C13	H31	1.097710
C13	H30	1.099651
C14	H32	1.082662
C15	H35	1.091564
C15	H34	1.092241
C15	H33	1.086551
C16	H36	1.092443
C16	H38	1.091943
C16	H37	1.086175
C17	H39	1.090898
C17	H40	1.090817
C17	C18	1.518785
C18	H41	1.089398
C18	H42	1.091341
C19	H44	1.092203
C19	H45	1.097926
C19	C24	1.516059
C20	C21	1.412225
C21	C22	1.377713
C22	C23	1.495616
C23	C25	1.527421
C23	H46	1.090247
C23	H47	1.090274
C24	H49	1.090720
C24	H50	1.090231
C24	H48	1.090731
C25	H53	1.089825
C25	H52	1.090091
C25	H51	1.089990
C26	H54	1.084310

Solvation input


CPCM Dielectric	-0.03222439Eh
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	-1554.02735157	Eh
Nuclear Repulsion	2738.03761146	Eh
Electronic Energy	-4292.06496304	Eh
One Electron Energy	-7567.82993280	Eh
Two Electron Energy	3275.76496976	Eh
Potential Energy	-3102.43649454	Eh
Kinetic Energy	1548.40914297	Eh
Virial Ratio	2.00362837
Dispersion correction	-0.034851506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.04509	19.78553	0.74044
y	0.37988	-1.15189	-0.77201
z	4.41284	-3.24179	1.17105
μ [Debye]			4.03145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02735157	Eh
Final Single Point Energy	-1554.06220308
CPCM Dielectric	-0.03222439	Eh
Nuclear Repulsion	2738.03761146	Eh
Dispersion correction	-0.034851506	Eh

Report data

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