Pyrimidifen_CONF330_gas

Title:	Pyrimidifen_CONF330_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345862
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_CONF330_gas
Cl	2.555660	-2.732515	1.138797
O	3.039901	1.923886	0.382382
O	-4.557106	1.219478	-0.750992
N	2.999219	-0.581057	-0.910673
N	0.828202	-0.573387	-1.680208
N	-0.838074	-1.975929	-0.762206
C	-1.092098	2.223341	0.141819
C	-0.480928	1.536372	1.198988
C	0.913744	1.445523	1.273950
C	-2.589053	2.326619	0.015236
C	1.687107	2.034112	0.268572
C	-0.290923	2.806415	-0.828633
C	-3.160367	1.134566	-0.739044
C	1.087550	2.719997	-0.775303
C	-1.324558	0.921443	2.282996
C	1.575783	0.733177	2.420782
C	3.816684	1.746760	-0.773890
C	3.356975	0.591273	-1.665198
C	-5.168496	0.148598	-1.419476
C	1.741154	-1.061333	-0.847266
C	1.370381	-2.077624	0.055198
C	0.062298	-2.517125	0.065545
C	-0.436289	-3.575245	1.001799
C	-6.670636	0.300717	-1.331593
C	-0.886534	-2.978351	2.333427
C	-0.397787	-1.043106	-1.582230
H	-2.851200	3.242765	-0.519001
H	-3.067457	2.398473	0.993882
H	-0.754479	3.348211	-1.644773
H	-2.825467	0.193560	-0.275368
H	-2.755280	1.131024	-1.763605
H	1.682902	3.196097	-1.543989
H	-0.818356	0.100727	2.785337
H	-1.576301	1.658840	3.049829
H	-2.263129	0.524416	1.900580
H	1.281780	1.167700	3.377525
H	1.298165	-0.322076	2.451321
H	2.658406	0.780418	2.361586
H	3.877482	2.657658	-1.383459
H	4.826010	1.558255	-0.401462
H	4.166687	0.365508	-2.366456
H	2.491048	0.867509	-2.261879
H	3.659426	-0.932060	-0.237729
H	-4.860477	-0.810898	-0.977895
H	-4.854522	0.118834	-2.473999
H	0.329850	-4.332023	1.174248
H	-1.280558	-4.067158	0.518742
H	-7.162556	-0.523995	-1.847221
H	-7.005705	0.296971	-0.294550
H	-7.000958	1.231268	-1.792450
H	-1.282679	-3.754133	2.988182
H	-0.059125	-2.496209	2.854838
H	-1.669692	-2.236718	2.178973
H	-1.124278	-0.614916	-2.263983

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	1.734346
O2	C11	1.362040
O2	C17	1.404183
O3	C13	1.399369
O3	C19	1.402659
N4	H43	1.005947
N4	C18	1.439324
N4	C20	1.348115
N5	C26	1.316543
N5	C20	1.328670
N6	C26	1.317745
N6	C22	1.337436
C7	C10	1.505843
C7	C8	1.401093
C7	C12	1.386951
C8	C15	1.504966
C8	C9	1.399637
C9	C16	1.503648
C9	C11	1.398325
C10	H28	1.091687
C10	H27	1.092453
C10	C13	1.521949
C11	C14	1.385490
C12	C14	1.382208
C12	H29	1.083749
C13	H31	1.101741
C13	H30	1.101202
C14	H32	1.082586
C15	H34	1.093235
C15	H35	1.088480
C15	H33	1.087273
C16	H36	1.091149
C16	H38	1.085269
C16	H37	1.091588
C17	H40	1.092234
C17	H39	1.097728
C17	C18	1.530004
C18	H41	1.094699
C18	H42	1.087274
C19	C24	1.512378
C19	H45	1.100674
C19	H44	1.100228
C20	C21	1.408816
C21	C22	1.379982
C22	C23	1.498258
C23	H46	1.090606
C23	H47	1.090006
C23	C25	1.527166
C24	H50	1.089691
C24	H49	1.089836
C24	H48	1.089958
C25	H53	1.089593
C25	H51	1.089712
C25	H52	1.090383
C26	H54	1.084400

Total SCF energy

	Value	Units
Total Energy	-1554.00835478	Eh
Nuclear Repulsion	2719.26955077	Eh
Electronic Energy	-4273.27790555	Eh
One Electron Energy	-7530.18214957	Eh
Two Electron Energy	3256.90424402	Eh
Potential Energy	-3102.47856769	Eh
Kinetic Energy	1548.47021291	Eh
Virial Ratio	2.00357652
Dispersion correction	-0.034749029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.60143	29.55104	0.94961
y	7.92478	-8.19890	-0.27412
z	2.40139	-2.57954	-0.17815
μ [Debye]			2.55275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00835478	Eh
Final Single Point Energy	-1554.04310381
Nuclear Repulsion	2719.26955077	Eh
Dispersion correction	-0.034749029	Eh

Report data

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