Pyrimidifen_CONF254_gas

Title:	Pyrimidifen_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345877
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_CONF254_gas
Cl	-0.456396	-0.277733	-1.854737
O	3.249174	1.765117	0.703385
O	-4.374745	0.433414	1.016662
N	2.500703	-0.065118	-1.498099
N	2.770897	-2.141768	-0.557905
N	0.947152	-3.598819	-0.196653
C	-0.803528	1.331995	1.546899
C	-0.327960	2.439829	0.837063
C	1.036930	2.562255	0.539827
C	-2.261837	1.126409	1.860199
C	1.926928	1.574572	0.969549
C	0.110614	0.369132	1.956655
C	-3.024442	0.571475	0.666456
C	1.459967	0.478564	1.683376
C	-1.255983	3.519482	0.353608
C	1.530259	3.753757	-0.232820
C	4.047458	0.671540	0.305460
C	3.850665	0.321912	-1.164459
C	-5.128887	-0.355241	0.136029
C	1.961837	-1.225850	-1.080059
C	0.578802	-1.489458	-1.179078
C	0.101102	-2.692778	-0.706646
C	-1.348335	-3.074230	-0.680098
C	-5.346089	0.267333	-1.233861
C	-1.845309	-3.245855	0.753393
C	2.218764	-3.274387	-0.158767
H	-2.735555	2.052985	2.192752
H	-2.359458	0.425885	2.692839
H	-0.240450	-0.491004	2.514723
H	-2.590189	-0.397445	0.380041
H	-2.894141	1.233431	-0.200901
H	2.134967	-0.287647	2.040384
H	-0.908236	4.509302	0.653468
H	-1.321288	3.528278	-0.737242
H	-2.268515	3.407895	0.731931
H	0.977151	3.882705	-1.165465
H	1.400744	4.677469	0.335717
H	2.585227	3.676805	-0.478292
H	5.082495	0.982750	0.458657
H	3.884537	-0.214305	0.923226
H	4.537427	-0.483727	-1.427299
H	4.103856	1.181392	-1.786359
H	1.860039	0.667261	-1.752130
H	-6.093772	-0.509937	0.623319
H	-4.668224	-1.348402	0.017636
H	-1.452688	-4.021468	-1.213976
H	-1.960136	-2.343270	-1.206466
H	-6.028458	-0.350665	-1.818685
H	-5.785668	1.261254	-1.146760
H	-4.419863	0.353891	-1.803192
H	-1.750181	-2.317714	1.317764
H	-2.896212	-3.534389	0.763807
H	-1.274145	-4.014839	1.270183
H	2.897283	-4.014990	0.251513

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	1.731019
O2	C11	1.362162
O2	C17	1.411210
O3	C13	1.401793
O3	C19	1.402220
N4	C18	1.443435
N4	C20	1.346266
N4	H43	1.005665
N5	C26	1.321737
N5	C20	1.328958
N6	C26	1.312893
N6	C22	1.340449
C7	C8	1.399045
C7	C10	1.505685
C7	C12	1.389482
C8	C9	1.402235
C8	C15	1.503531
C9	C11	1.397238
C9	C16	1.503341
C10	C13	1.521361
C10	H27	1.092494
C10	H28	1.092499
C11	C14	1.388825
C12	C14	1.381090
C12	H29	1.083753
C13	H31	1.098850
C13	H30	1.099734
C14	H32	1.081739
C15	H34	1.092838
C15	H33	1.091141
C15	H35	1.086647
C16	H37	1.092361
C16	H38	1.085880
C16	H36	1.091963
C17	H39	1.091615
C17	H40	1.092199
C17	C18	1.523689
C18	H41	1.090771
C18	H42	1.090675
C19	C24	1.520320
C19	H44	1.091964
C19	H45	1.101179
C20	C21	1.411411
C21	C22	1.378176
C22	C23	1.499026
C23	H46	1.092326
C23	H47	1.088883
C23	C25	1.526871
C24	H50	1.090653
C24	H49	1.090273
C24	H48	1.090673
C25	H51	1.090417
C25	H53	1.088410
C25	H52	1.089843
C26	H54	1.084993

Total SCF energy

	Value	Units
Total Energy	-1554.00869718	Eh
Nuclear Repulsion	2735.31805599	Eh
Electronic Energy	-4289.32675318	Eh
One Electron Energy	-7561.83956229	Eh
Two Electron Energy	3272.51280912	Eh
Potential Energy	-3102.47535595	Eh
Kinetic Energy	1548.46665876	Eh
Virial Ratio	2.00357905
Dispersion correction	-0.034852086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.20166	20.36204	0.16038
y	7.73866	-7.35797	0.38069
z	5.12762	-5.83133	-0.70370
μ [Debye]			2.07409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00869718	Eh
Final Single Point Energy	-1554.04354927
Nuclear Repulsion	2735.31805599	Eh
Dispersion correction	-0.034852086	Eh

Report data

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