Pyrimidifen_CONF93_gas

Title:	Pyrimidifen_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345806
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_CONF93_gas
Cl	0.118120	-0.012326	-2.466506
O	3.095640	1.551034	1.374692
O	-2.977626	-0.091948	0.372954
N	2.588122	-0.363765	-0.785465
N	1.819463	-2.207574	0.346043
N	-0.259298	-3.209518	-0.168044
C	-1.024960	2.071464	1.159423
C	-0.183828	2.670468	0.215792
C	1.204236	2.481787	0.281844
C	-2.522117	2.208818	1.119365
C	1.741065	1.691977	1.298554
C	-0.454436	1.294188	2.159591
C	-3.187956	1.267417	0.115292
C	0.909665	1.103054	2.240510
C	-0.729448	3.502524	-0.910944
C	2.096863	3.115316	-0.746763
C	3.619119	0.238662	1.394607
C	3.803143	-0.315125	-0.010696
C	-3.646676	-0.598967	1.498902
C	1.612533	-1.264936	-0.571902
C	0.410247	-1.261851	-1.303574
C	-0.502088	-2.277362	-1.095807
C	-1.773758	-2.383832	-1.884968
C	-3.580099	-2.109336	1.473548
C	-2.457350	-3.736976	-1.779287
C	0.870941	-3.111886	0.498696
H	-2.825221	3.229555	0.872734
H	-2.928007	2.030010	2.118469
H	-1.093493	0.834865	2.904133
H	-2.781736	1.449244	-0.882515
H	-4.265162	1.492591	0.074895
H	1.323696	0.508849	3.044921
H	-0.205907	4.455440	-1.000454
H	-0.614968	2.987733	-1.868194
H	-1.785725	3.731181	-0.797085
H	1.807900	2.824648	-1.760387
H	2.038527	4.205264	-0.711706
H	3.140909	2.852046	-0.600680
H	4.593245	0.294676	1.885384
H	2.995292	-0.443570	1.977006
H	4.234490	-1.315530	0.062042
H	4.512029	0.304063	-0.562192
H	2.389556	0.401100	-1.405379
H	-4.696404	-0.267878	1.504955
H	-3.197697	-0.228916	2.430800
H	-1.563636	-2.155346	-2.932526
H	-2.444352	-1.592479	-1.539237
H	-4.106203	-2.512225	0.608074
H	-2.548562	-2.459740	1.435075
H	-4.045550	-2.519617	2.369961
H	-1.816597	-4.540013	-2.141487
H	-2.725603	-3.975445	-0.752920
H	-3.367955	-3.737180	-2.378512
H	1.049360	-3.863554	1.260701

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	1.731780
O2	C11	1.364014
O2	C17	1.413063
O3	C13	1.399465
O3	C19	1.404441
N4	C20	1.345174
N4	C18	1.441842
N4	H43	1.004361
N5	C26	1.319385
N5	C20	1.331919
N6	C26	1.315870
N6	C22	1.337388
C7	C12	1.389241
C7	C10	1.503978
C7	C8	1.398838
C8	C9	1.402385
C8	C15	1.503181
C9	C11	1.394878
C9	C16	1.502057
C10	H28	1.093128
C10	H27	1.092979
C10	C13	1.528967
C11	C14	1.387565
C12	C14	1.379801
C12	H29	1.083381
C13	H30	1.092563
C13	H31	1.101230
C14	H32	1.082395
C15	H35	1.086724
C15	H34	1.092906
C15	H33	1.090943
C16	H38	1.086593
C16	H37	1.092071
C16	H36	1.093353
C17	H40	1.092607
C17	H39	1.092209
C17	C18	1.521651
C18	H42	1.090899
C18	H41	1.091861
C19	H44	1.100720
C19	C24	1.512048
C19	H45	1.098614
C20	C21	1.407425
C21	C22	1.380864
C22	C23	1.500418
C23	H46	1.092582
C23	C25	1.519692
C23	H47	1.093374
C24	H49	1.090106
C24	H48	1.090023
C24	H50	1.090198
C25	H51	1.089322
C25	H53	1.090079
C25	H52	1.087316
C26	H54	1.085122

Total SCF energy

	Value	Units
Total Energy	-1554.00959525	Eh
Nuclear Repulsion	2779.66476946	Eh
Electronic Energy	-4333.67436471	Eh
One Electron Energy	-7651.37155516	Eh
Two Electron Energy	3317.69719045	Eh
Potential Energy	-3102.47597094	Eh
Kinetic Energy	1548.46637570	Eh
Virial Ratio	2.00357981
Dispersion correction	-0.035610590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.85990	17.76238	-0.09751
y	1.93811	-1.31737	0.62073
z	6.53969	-6.63487	-0.09518
μ [Debye]			1.61535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00959525	Eh
Final Single Point Energy	-1554.04520584
Nuclear Repulsion	2779.66476946	Eh
Dispersion correction	-0.035610590	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License