Pyrifluquinazon_CONF70_gas

Title:	Pyrifluquinazon_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351739
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15F7N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Pyrifluquinazon_CONF70_gas
F	3.671223	-0.608308	-0.536080
F	3.576744	2.692947	-1.704623
F	3.105098	0.847639	-2.712477
F	5.090596	1.189514	-1.977420
F	5.493027	0.876844	0.684476
F	3.770007	0.548570	1.922429
F	4.116609	2.485540	1.046033
O	-4.096355	0.822765	-1.006061
O	-2.202163	2.626804	2.096808
N	-2.475064	-0.753181	-0.909843
N	-2.279211	1.165832	0.372711
N	-3.062401	-1.563051	-1.866669
N	-4.197286	-3.483541	2.115728
C	-0.311601	-0.094941	-0.109276
C	-1.267503	-1.235538	-0.264567
C	-0.869812	1.131869	0.221424
C	1.883469	0.889882	-0.157725
C	3.371343	0.723345	-0.385090
C	1.052964	-0.214212	-0.303325
C	-0.053191	2.248519	0.336150
C	1.312152	2.120948	0.150450
C	-3.048738	0.422610	-0.557319
C	3.803305	1.381564	-1.715833
C	4.208001	1.173265	0.836246
C	-2.876027	1.912705	1.402736
C	-4.293864	-2.210803	-1.417507
C	-4.006622	-3.098638	-0.244726
C	-4.353033	1.739560	1.640976
C	-3.227571	-4.243138	-0.370812
C	-4.460276	-2.774902	1.027271
C	-2.951219	-4.997138	0.754771
C	-3.457837	-4.571512	1.976452
H	-0.857396	-2.020201	-0.896062
H	-1.499420	-1.683737	0.709038
H	1.456555	-1.181850	-0.565759
H	-0.461978	3.219215	0.562078
H	1.910555	3.013303	0.246796
H	-3.231889	-1.017466	-2.702890
H	-4.648505	-2.803710	-2.264057
H	-5.086937	-1.500287	-1.166907
H	-4.575448	2.166896	2.615001
H	-4.665581	0.696244	1.634397
H	-4.937630	2.259025	0.884876
H	-2.841951	-4.533302	-1.340846
H	-5.074172	-1.889389	1.169610
H	-2.354622	-5.897143	0.695072
H	-3.256525	-5.135972	2.880187

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C18	1.373327
F2	C23	1.330857
F3	C23	1.328860
F4	C23	1.327565
F5	C24	1.327476
F6	C24	1.327357
F7	C24	1.332077
O8	C22	1.207889
O9	C25	1.202400
N10	C22	1.354939
N10	N12	1.384330
N10	C15	1.451638
N11	C16	1.417902
N11	C22	1.417571
N11	C25	1.405333
N12	H38	1.012746
N12	C26	1.462132
N13	C32	1.322824
N13	C30	1.325169
C14	C19	1.383444
C14	C15	1.496271
C14	C16	1.387813
C15	H34	1.096620
C15	H33	1.087506
C16	C20	1.388142
C17	C21	1.391725
C17	C19	1.389231
C17	C18	1.514331
C18	C23	1.546195
C18	C24	1.547284
C19	H35	1.080778
C20	H36	1.077219
C20	C21	1.383806
C21	H37	1.078734
C25	C28	1.506082
C26	C27	1.498724
C26	H39	1.092683
C26	H40	1.093891
C27	C29	1.390215
C27	C30	1.388734
C28	H41	1.086650
C28	H43	1.087789
C28	H42	1.089145
C29	H44	1.083450
C29	C31	1.382687
C30	H45	1.086859
C31	H46	1.081435
C31	C32	1.389361
C32	H47	1.084379

Total SCF energy

	Value	Units
Total Energy	-1801.65542905	Eh
Nuclear Repulsion	3479.05508579	Eh
Electronic Energy	-5280.71051485	Eh
One Electron Energy	-9397.90402265	Eh
Two Electron Energy	4117.19350780	Eh
Potential Energy	-3596.71262524	Eh
Kinetic Energy	1795.05719619	Eh
Virial Ratio	2.00367578
Dispersion correction	-0.027046998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.56399	63.95220	-0.61180
y	-22.88148	21.51031	-1.37118
z	5.56543	-6.55097	-0.98554
μ [Debye]			4.56514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65542905	Eh
Final Single Point Energy	-1801.68247605
Nuclear Repulsion	3479.05508579	Eh
Dispersion correction	-0.027046998	Eh

Report data

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