Pyrimidifen_CONF212_gas

Title:	Pyrimidifen_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345883
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_CONF212_gas
Cl	0.413579	-1.561590	1.877525
O	2.915841	2.214517	-0.495033
O	-2.820606	0.019797	-0.154533
N	2.579620	-0.670973	-0.005742
N	1.528752	-1.404525	-1.911663
N	-0.547493	-2.534472	-1.838776
C	-1.083902	2.255067	0.638954
C	-0.076857	2.148610	1.602668
C	1.272463	2.132699	1.218154
C	-2.548191	2.175141	0.968732
C	1.600130	2.222184	-0.133575
C	-0.718360	2.365940	-0.697714
C	-3.034181	0.724430	1.036736
C	0.603372	2.356519	-1.089980
C	-0.388949	2.013675	3.066825
C	2.346312	1.992473	2.258943
C	3.327203	1.232564	-1.424783
C	3.669983	-0.086481	-0.746739
C	-3.750796	0.285791	-1.173689
C	1.519588	-1.258664	-0.589041
C	0.426661	-1.746475	0.153608
C	-0.596038	-2.391626	-0.508342
C	-1.754139	-3.027727	0.194800
C	-3.245433	-0.301711	-2.472251
C	-1.410205	-4.451460	0.629288
C	0.499648	-2.029682	-2.453680
H	-3.119821	2.724498	0.215940
H	-2.787344	2.661764	1.916523
H	-1.489665	2.467680	-1.451570
H	-4.094664	0.703000	1.329806
H	-2.474881	0.193658	1.811732
H	0.857421	2.459565	-2.137066
H	-0.086631	1.034681	3.445515
H	0.142967	2.759425	3.660147
H	-1.446327	2.126524	3.289762
H	3.339604	1.957608	1.819822
H	2.337507	2.830762	2.958716
H	2.204595	1.090484	2.860731
H	2.574234	1.060302	-2.197858
H	4.221887	1.619966	-1.917094
H	4.493324	0.059766	-0.046227
H	4.013996	-0.788804	-1.508501
H	2.515008	-0.467519	0.975729
H	-3.907466	1.365710	-1.304477
H	-4.732312	-0.139195	-0.916075
H	-2.592886	-3.046645	-0.499804
H	-2.060473	-2.434371	1.055173
H	-3.971037	-0.128053	-3.267308
H	-2.301829	0.158389	-2.765241
H	-3.075285	-1.374563	-2.392814
H	-2.269870	-4.926532	1.101713
H	-1.120229	-5.060288	-0.226700
H	-0.588905	-4.463060	1.345921
H	0.526434	-2.139523	-3.532881

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	1.733852
O2	C17	1.413466
O2	C11	1.364480
O3	C19	1.405235
O3	C13	1.400444
N4	C20	1.345097
N4	H43	1.004417
N4	C18	1.442081
N5	C20	1.330672
N5	C26	1.320477
N6	C22	1.338961
N6	C26	1.315076
C7	C10	1.503091
C7	C12	1.390178
C7	C8	1.397933
C8	C15	1.503118
C8	C9	1.403128
C9	C16	1.502018
C9	C11	1.393752
C10	C13	1.531461
C10	H28	1.091927
C10	H27	1.093275
C11	C14	1.387906
C12	H29	1.083310
C12	C14	1.378745
C13	H30	1.100442
C13	H31	1.093231
C14	H32	1.082381
C15	H34	1.091379
C15	H33	1.092351
C15	H35	1.086501
C16	H38	1.093534
C16	H37	1.092011
C16	H36	1.086587
C17	H40	1.092204
C17	H39	1.092832
C17	C18	1.522209
C18	H42	1.091734
C18	H41	1.090869
C19	H44	1.099034
C19	H45	1.100160
C19	C24	1.512221
C20	C21	1.408537
C21	C22	1.378518
C22	C23	1.496740
C23	H46	1.089187
C23	C25	1.527772
C23	H47	1.089107
C24	H50	1.089161
C24	H48	1.090309
C24	H49	1.089919
C25	H53	1.090060
C25	H52	1.089712
C25	H51	1.089909
C26	H54	1.085107

Total SCF energy

	Value	Units
Total Energy	-1554.00824725	Eh
Nuclear Repulsion	2804.03468985	Eh
Electronic Energy	-4358.04293710	Eh
One Electron Energy	-7700.14295953	Eh
Two Electron Energy	3342.10002244	Eh
Potential Energy	-3102.48059042	Eh
Kinetic Energy	1548.47234317	Eh
Virial Ratio	2.00357507
Dispersion correction	-0.036817538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.22727	15.12439	-0.10287
y	4.42868	-4.14414	0.28454
z	-0.00736	0.51994	0.51258
μ [Debye]			1.51292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00824725	Eh
Final Single Point Energy	-1554.04506479
Nuclear Repulsion	2804.03468985	Eh
Dispersion correction	-0.036817538	Eh

Report data

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