Pyrimidifen_CONF365_gas

Title:	Pyrimidifen_CONF365_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345851
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_CONF365_gas
Cl	-0.588623	-1.433846	0.509340
O	2.985733	1.950937	0.325219
O	-3.125683	0.375390	1.469255
N	2.355484	-0.972444	0.335894
N	2.580020	-1.747505	-1.817896
N	0.755525	-2.658703	-3.013537
C	-1.168188	2.105937	0.099407
C	-0.506337	2.319612	1.312406
C	0.894725	2.238074	1.377844
C	-2.666339	2.162152	-0.055200
C	1.626435	1.955100	0.222242
C	-0.406543	1.820365	-1.028635
C	-3.365555	0.830520	0.169544
C	0.970652	1.745622	-0.984389
C	-1.246490	2.628887	2.583579
C	1.595991	2.467920	2.687736
C	3.738806	0.970435	-0.355011
C	3.674338	-0.388176	0.330145
C	-3.796331	-0.816616	1.776931
C	1.801097	-1.510969	-0.766049
C	0.428875	-1.831523	-0.829166
C	-0.060795	-2.408600	-1.981161
C	-1.507433	-2.730746	-2.195985
C	-3.403254	-1.255377	3.169346
C	-2.186087	-1.619408	-2.994653
C	2.015301	-2.311760	-2.870772
H	-2.905022	2.477964	-1.074412
H	-3.110524	2.917986	0.594871
H	-0.904565	1.661904	-1.978644
H	-3.007193	0.098109	-0.568659
H	-4.445095	0.956397	-0.009444
H	1.520003	1.540449	-1.893533
H	-0.842648	3.518366	3.069601
H	-2.308113	2.789864	2.431479
H	-1.159308	1.806551	3.296501
H	1.464072	3.495329	3.034411
H	1.197678	1.821938	3.472695
H	2.664625	2.289033	2.618257
H	3.449843	0.871795	-1.404866
H	4.770625	1.326246	-0.341110
H	3.998413	-0.294292	1.367621
H	4.366930	-1.066840	-0.168061
H	1.724438	-0.679660	1.062971
H	-3.544957	-1.603990	1.050825
H	-4.886193	-0.675107	1.718000
H	-2.024449	-2.883121	-1.248931
H	-1.561577	-3.665878	-2.754614
H	-3.912603	-2.182913	3.430395
H	-2.329721	-1.431775	3.237203
H	-3.672090	-0.503437	3.911008
H	-2.147201	-0.670682	-2.458364
H	-1.694753	-1.482564	-3.957196
H	-3.233262	-1.858190	-3.179330
H	2.670121	-2.504833	-3.714054

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	1.727729
O2	C17	1.411105
O2	C11	1.363199
O3	C13	1.397831
O3	C19	1.401896
N4	C18	1.442490
N4	H43	1.006272
N4	C20	1.345969
N5	C26	1.321302
N5	C20	1.330057
N6	C22	1.339675
N6	C26	1.314453
C7	C10	1.507156
C7	C8	1.398238
C7	C12	1.390731
C8	C9	1.404957
C8	C15	1.503116
C9	C16	1.503469
C9	C11	1.396743
C10	C13	1.520742
C10	H27	1.093389
C10	H28	1.091411
C11	C14	1.389205
C12	C14	1.379931
C12	H29	1.084275
C13	H31	1.101494
C13	H30	1.099906
C14	H32	1.081862
C15	H33	1.091091
C15	H35	1.091831
C15	H34	1.084477
C16	H36	1.092317
C16	H38	1.085729
C16	H37	1.091836
C17	H40	1.091533
C17	C18	1.522964
C17	H39	1.093355
C18	H41	1.090961
C18	H42	1.090173
C19	H44	1.100171
C19	H45	1.100589
C19	C24	1.511900
C20	C21	1.410579
C21	C22	1.378364
C22	C23	1.497561
C23	H46	1.089695
C23	H47	1.090628
C23	C25	1.527584
C24	H50	1.089839
C24	H49	1.090043
C24	H48	1.089911
C25	H52	1.089323
C25	H51	1.090504
C25	H53	1.089816
C26	H54	1.084984

Total SCF energy

	Value	Units
Total Energy	-1554.01014951	Eh
Nuclear Repulsion	2767.68334609	Eh
Electronic Energy	-4321.69349560	Eh
One Electron Energy	-7627.03742115	Eh
Two Electron Energy	3305.34392555	Eh
Potential Energy	-3102.48453891	Eh
Kinetic Energy	1548.47438939	Eh
Virial Ratio	2.00357498
Dispersion correction	-0.034973619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.40160	16.99769	-0.40391
y	8.03969	-8.04574	-0.00605
z	8.97091	-8.47503	0.49588
μ [Debye]			1.62572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.01014951	Eh
Final Single Point Energy	-1554.04512313
Nuclear Repulsion	2767.68334609	Eh
Dispersion correction	-0.034973619	Eh

Report data

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