Pyrimidifen_CONF242_water

Title:	Pyrimidifen_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345635
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_CONF242_water
Cl	2.969880	-2.817145	-0.576588
O	2.832943	1.554506	-0.859373
O	-4.614498	1.501675	1.180031
N	3.230774	-0.397380	1.189827
N	0.996121	-0.342762	1.784643
N	-0.571734	-1.880730	0.903234
C	-1.244074	2.191806	-0.356203
C	-0.769178	1.235804	-1.267161
C	0.609415	1.025476	-1.419493
C	-2.710451	2.406842	-0.090943
C	1.505422	1.793328	-0.666882
C	-0.321580	2.941032	0.364865
C	-3.256420	1.325846	0.841412
C	1.041542	2.760952	0.213139
C	-1.712577	0.404453	-2.091016
C	1.114074	-0.007684	-2.386757
C	3.752129	1.798699	0.191665
C	3.468692	1.003906	1.461912
C	-5.523666	1.128418	0.161834
C	1.985712	-0.910173	1.090994
C	1.700831	-2.046106	0.312534
C	0.397097	-2.494352	0.215884
C	0.033232	-3.652014	-0.665322
C	-6.929073	1.202863	0.711228
C	-1.454663	-3.924118	-0.785883
C	-0.210988	-0.849088	1.644589
H	-3.280236	2.433418	-1.022486
H	-2.849694	3.380102	0.385231
H	-0.676566	3.689894	1.063056
H	-2.697742	1.355603	1.780569
H	-3.096296	0.331045	0.403503
H	1.724708	3.372884	0.787559
H	-1.682976	-0.647038	-1.793488
H	-2.746236	0.731014	-2.006533
H	-1.449662	0.437147	-3.149501
H	0.498821	-0.907337	-2.372570
H	1.097257	0.368251	-3.413575
H	2.135478	-0.312812	-2.174337
H	4.718892	1.503376	-0.217836
H	3.821627	2.862558	0.440498
H	2.619225	1.402959	2.008359
H	4.338822	1.113001	2.111196
H	3.933001	-0.836482	0.612567
H	-5.305918	0.108919	-0.183218
H	-5.432203	1.784718	-0.711840
H	0.546414	-4.544224	-0.293665
H	0.453784	-3.474311	-1.659096
H	-7.642980	0.923115	-0.063197
H	-7.066330	0.522793	1.552802
H	-7.176304	2.212591	1.041305
H	-1.990935	-3.067326	-1.194171
H	-1.614971	-4.765143	-1.460299
H	-1.906893	-4.177689	0.171583
H	-0.997010	-0.367358	2.215819

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	1.730758
O2	C17	1.417467
O2	C11	1.362498
O3	C13	1.410657
O3	C19	1.415144
N4	C20	1.350150
N4	H43	1.009536
N4	C18	1.447148
N5	C20	1.335063
N5	C26	1.316470
N6	C22	1.337017
N6	C26	1.320617
C7	C12	1.390063
C7	C10	1.505611
C7	C8	1.403321
C8	C15	1.503291
C8	C9	1.402841
C9	C16	1.502564
C9	C11	1.399589
C10	H28	1.092413
C10	H27	1.092307
C10	C13	1.528372
C11	C14	1.387774
C12	C14	1.383312
C12	H29	1.083642
C13	H30	1.093171
C13	H31	1.098651
C14	H32	1.082190
C15	H33	1.093175
C15	H34	1.087304
C15	H35	1.091139
C16	H37	1.093602
C16	H38	1.086964
C16	H36	1.090006
C17	H39	1.090659
C17	C18	1.524979
C17	H40	1.094780
C18	H42	1.091145
C18	H41	1.086021
C19	H45	1.096541
C19	C24	1.510809
C19	H44	1.098114
C20	C21	1.406236
C21	C22	1.382023
C22	C23	1.499701
C23	H46	1.094314
C23	H47	1.093631
C23	C25	1.517368
C24	H48	1.089796
C24	H50	1.090699
C24	H49	1.090679
C25	H53	1.088830
C25	H52	1.089889
C25	H51	1.090128
C26	H54	1.084527

Solvation input


CPCM Dielectric	-0.03439509Eh
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	-1554.02632195	Eh
Nuclear Repulsion	2703.64499151	Eh
Electronic Energy	-4257.67131346	Eh
One Electron Energy	-7499.92906605	Eh
Two Electron Energy	3242.25775258	Eh
Potential Energy	-3102.42123255	Eh
Kinetic Energy	1548.39491060	Eh
Virial Ratio	2.00363693
Dispersion correction	-0.034605067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.33434	34.69917	1.36483
y	8.51999	-8.57520	-0.05521
z	-6.00210	5.16726	-0.83484
μ [Debye]			4.06906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02632195	Eh
Final Single Point Energy	-1554.06092702
CPCM Dielectric	-0.03439509	Eh
Nuclear Repulsion	2703.64499151	Eh
Dispersion correction	-0.034605067	Eh

Report data

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