Pyrimidifen_CONF345_gas

Title:	Pyrimidifen_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345857
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_CONF345_gas
Cl	0.065706	-1.664318	1.162509
O	3.122192	2.173246	-0.041840
O	-4.331331	0.460987	1.212315
N	2.776269	-0.762512	0.252532
N	2.525293	-1.470415	-1.919837
N	0.544605	-2.519248	-2.675027
C	-1.024180	1.995303	0.262326
C	-0.233419	2.357726	1.358843
C	1.164327	2.389680	1.249080
C	-2.523735	1.886343	0.340502
C	1.765693	2.076270	0.027178
C	-0.390651	1.686402	-0.935165
C	-2.950160	0.580768	1.015483
C	0.983163	1.732091	-1.067600
C	-0.845337	2.714917	2.685258
C	2.000735	2.768506	2.439112
C	3.854181	1.227324	-0.789724
C	4.018386	-0.091910	-0.046515
C	-5.066068	0.149368	0.057892
C	2.018997	-1.344508	-0.695851
C	0.721515	-1.824335	-0.429624
C	0.002758	-2.399386	-1.456355
C	-1.380146	-2.946673	-1.276321
C	-6.489484	-0.171329	0.455888
C	-1.355418	-4.365626	-0.709495
C	1.766374	-2.055996	-2.828816
H	-2.933428	1.933525	-0.671622
H	-2.962831	2.729355	0.879455
H	-0.988219	1.407909	-1.795207
H	-2.489642	0.513577	2.004028
H	-2.558834	-0.265556	0.432055
H	1.428495	1.502400	-2.026210
H	-1.928618	2.789372	2.645158
H	-0.603182	1.973720	3.450712
H	-0.471895	3.673137	3.049924
H	3.061740	2.628364	2.256187
H	1.857366	3.817719	2.707690
H	1.732176	2.182144	3.319837
H	3.424282	1.047338	-1.777400
H	4.840893	1.667587	-0.945596
H	4.528897	0.081376	0.901794
H	4.653386	-0.749384	-0.642290
H	2.325155	-0.538582	1.123052
H	-4.619011	-0.712666	-0.460760
H	-5.063381	0.981027	-0.660377
H	-1.860293	-2.949695	-2.254817
H	-1.967350	-2.298116	-0.623480
H	-6.958700	0.676933	0.953654
H	-7.082038	-0.412593	-0.426581
H	-6.525550	-1.024908	1.132043
H	-0.904493	-4.391627	0.281975
H	-2.367194	-4.761681	-0.625869
H	-0.787349	-5.031627	-1.358122
H	2.200816	-2.155013	-3.818150

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	1.729329
O2	C17	1.410641
O2	C11	1.361711
O3	C13	1.400258
O3	C19	1.403438
N4	C18	1.442911
N4	H43	1.005710
N4	C20	1.345961
N5	C20	1.330537
N5	C26	1.321025
N6	C22	1.339077
N6	C26	1.315664
C7	C12	1.389519
C7	C10	1.505539
C7	C8	1.399644
C8	C9	1.402413
C8	C15	1.503797
C9	C16	1.503085
C9	C11	1.397466
C10	H27	1.092918
C10	H28	1.092678
C10	C13	1.530348
C11	C14	1.389011
C12	C14	1.380939
C12	H29	1.083660
C13	H30	1.092617
C13	H31	1.099904
C14	H32	1.081671
C15	H35	1.091158
C15	H34	1.092672
C15	H33	1.086577
C16	H37	1.092491
C16	H36	1.085741
C16	H38	1.091614
C17	H39	1.092114
C17	H40	1.091663
C17	C18	1.523057
C18	H42	1.091075
C18	H41	1.090843
C19	H44	1.100892
C19	C24	1.512402
C19	H45	1.098897
C20	C21	1.408748
C21	C22	1.378939
C22	C23	1.498118
C23	C25	1.528179
C23	H46	1.089956
C23	H47	1.091621
C24	H49	1.089991
C24	H50	1.089534
C24	H48	1.089717
C25	H53	1.089485
C25	H52	1.089745
C25	H51	1.089505
C26	H54	1.085047

Total SCF energy

	Value	Units
Total Energy	-1554.00979208	Eh
Nuclear Repulsion	2690.47453836	Eh
Electronic Energy	-4244.48433045	Eh
One Electron Energy	-7472.15845733	Eh
Two Electron Energy	3227.67412688	Eh
Potential Energy	-3102.47186853	Eh
Kinetic Energy	1548.46207644	Eh
Virial Ratio	2.00358273
Dispersion correction	-0.032435537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.27809	21.65027	0.37218
y	6.46750	-6.40439	0.06311
z	4.90981	-4.61487	0.29493
μ [Debye]			1.21764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00979208	Eh
Final Single Point Energy	-1554.04222762
Nuclear Repulsion	2690.47453836	Eh
Dispersion correction	-0.032435537	Eh

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