Pyrimidifen_CONF339_gas

Title:	Pyrimidifen_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345860
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_CONF339_gas
Cl	0.498078	-0.906685	-2.681360
O	2.247905	1.967695	0.923324
O	-4.010573	1.974789	1.367468
N	2.884027	-0.023158	-1.085427
N	2.925723	-1.866641	0.283643
N	1.360007	-3.624855	0.067687
C	-1.586186	0.356834	0.794113
C	-1.172425	1.290714	-0.162258
C	0.135364	1.799656	-0.131266
C	-2.988896	-0.185647	0.866596
C	1.013068	1.390853	0.874050
C	-0.676056	-0.049827	1.763872
C	-3.902772	0.637007	1.775984
C	0.605655	0.459582	1.820373
C	-2.084217	1.748624	-1.266420
C	0.584514	2.774910	-1.182502
C	3.382142	1.137563	1.055247
C	3.885449	0.657108	-0.300753
C	-3.278633	2.897359	2.141140
C	2.356666	-1.206903	-0.721611
C	1.242234	-1.765719	-1.375115
C	0.765789	-2.987041	-0.947772
C	-0.442618	-3.641701	-1.541399
C	-3.381028	4.261073	1.496579
C	-1.724768	-3.099029	-0.912156
C	2.396951	-3.030050	0.616089
H	-2.962875	-1.204671	1.263392
H	-3.440135	-0.269019	-0.123133
H	-0.983099	-0.777246	2.506657
H	-3.541943	0.564085	2.810700
H	-4.905515	0.196607	1.762026
H	1.274722	0.137505	2.607435
H	-2.018694	2.825929	-1.419736
H	-1.810771	1.276432	-2.214022
H	-3.127651	1.529584	-1.070230
H	0.393464	2.388801	-2.186098
H	0.048670	3.723628	-1.105997
H	1.643277	3.005815	-1.102056
H	4.160701	1.738259	1.530316
H	3.192940	0.277935	1.700710
H	4.744172	0.001540	-0.143571
H	4.230219	1.505739	-0.892468
H	2.366204	0.523163	-1.751364
H	-2.225053	2.604362	2.221817
H	-3.678932	2.937038	3.164915
H	-0.362790	-4.712403	-1.354471
H	-0.468804	-3.496450	-2.622341
H	-2.942135	4.256762	0.498807
H	-4.418850	4.583159	1.411544
H	-2.846033	4.998229	2.095141
H	-1.835012	-2.030679	-1.093984
H	-2.598482	-3.604385	-1.323242
H	-1.720519	-3.255919	0.166320
H	2.876895	-3.552754	1.436867

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	1.731469
O2	C17	1.411742
O2	C11	1.363817
O3	C13	1.402914
O3	C19	1.409056
N4	C20	1.346003
N4	C18	1.442678
N4	H43	1.005027
N5	C26	1.320470
N5	C20	1.330269
N6	C26	1.315215
N6	C22	1.338304
C7	C12	1.390734
C7	C10	1.505701
C7	C8	1.399277
C8	C15	1.503403
C8	C9	1.403672
C9	C11	1.395759
C9	C16	1.502649
C10	C13	1.529351
C10	H27	1.093862
C10	H28	1.090931
C11	C14	1.388805
C12	H29	1.084040
C12	C14	1.380389
C13	H31	1.095281
C13	H30	1.098250
C14	H32	1.082059
C15	H33	1.090131
C15	H35	1.084077
C15	H34	1.093475
C16	H38	1.086631
C16	H37	1.092267
C16	H36	1.092147
C17	C18	1.524103
C17	H39	1.092099
C17	H40	1.091504
C18	H42	1.090490
C18	H41	1.091733
C19	H44	1.096534
C19	C24	1.511840
C19	H45	1.099968
C20	C21	1.407587
C21	C22	1.378858
C22	C23	1.497071
C23	H46	1.089824
C23	C25	1.527857
C23	H47	1.090972
C24	H49	1.089975
C24	H50	1.089906
C24	H48	1.090043
C25	H53	1.089836
C25	H51	1.089306
C25	H52	1.089841
C26	H54	1.085008

Total SCF energy

	Value	Units
Total Energy	-1554.00747251	Eh
Nuclear Repulsion	2756.75625788	Eh
Electronic Energy	-4310.76373039	Eh
One Electron Energy	-7605.11418071	Eh
Two Electron Energy	3294.35045032	Eh
Potential Energy	-3102.47932922	Eh
Kinetic Energy	1548.47185671	Eh
Virial Ratio	2.00357489
Dispersion correction	-0.036399049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.99419	21.28475	0.29056
y	15.66486	-15.26871	0.39614
z	10.37125	-10.41733	-0.04608
μ [Debye]			1.25421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00747251	Eh
Final Single Point Energy	-1554.04387156
Nuclear Repulsion	2756.75625788	Eh
Dispersion correction	-0.036399049	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License