Pyrifluquinazon_CONF45_gas

Title:	Pyrifluquinazon_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351750
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_CONF45_gas
F	2.921340	-0.112023	-1.878505
F	3.848916	1.933195	0.796934
F	3.033407	2.586866	-1.090894
F	4.825481	1.410534	-1.043786
F	4.610119	-1.080060	0.105319
F	2.665979	-1.978039	-0.040456
F	3.109297	-0.628265	1.580314
O	-4.756523	0.334491	0.402789
O	-2.426413	3.609782	0.717105
N	-3.242578	-0.498918	-1.055507
N	-2.774457	1.464772	0.081809
N	-3.891487	-1.707583	-1.220149
N	-0.267223	-3.211097	0.559620
C	-0.975165	0.294515	-0.965481
C	-2.046170	-0.270878	-1.841977
C	-1.388260	1.159800	0.036530
C	1.315778	0.564123	-0.290012
C	2.778130	0.300175	-0.576183
C	0.364476	-0.005905	-1.125200
C	-0.455578	1.655895	0.937825
C	0.885638	1.359559	0.766912
C	-3.689022	0.412610	-0.159402
C	3.641765	1.580875	-0.473563
C	3.311082	-0.864939	0.284993
C	-3.209464	2.776381	0.346030
C	-3.919152	-2.548516	-0.016972
C	-2.572614	-2.557191	0.641325
C	-4.654295	3.113819	0.085794
C	-2.335263	-1.855911	1.814702
C	-1.492725	-3.218206	0.063629
C	-1.056137	-1.840286	2.345375
C	-0.057430	-2.529698	1.677916
H	-2.255844	0.405083	-2.680434
H	-1.748950	-1.228459	-2.261984
H	0.654799	-0.674457	-1.923483
H	-0.751481	2.281820	1.762826
H	1.581975	1.779868	1.476834
H	-4.831337	-1.546995	-1.561189
H	-4.188526	-3.552629	-0.353335
H	-4.677458	-2.232742	0.705008
H	-4.724849	4.197059	0.030492
H	-5.289455	2.763206	0.896511
H	-5.039923	2.684117	-0.836816
H	-3.142486	-1.322292	2.302655
H	-1.636302	-3.783854	-0.853221
H	-0.833453	-1.299584	3.254745
H	0.953426	-2.538166	2.066583

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	1.373484
F2	C23	1.334617
F3	C23	1.327861
F4	C23	1.324898
F5	C24	1.328931
F6	C24	1.327052
F7	C24	1.332137
O8	C22	1.209016
O9	C25	1.202257
N10	C22	1.353957
N10	C15	1.449803
N10	N12	1.381688
N11	C16	1.420071
N11	C25	1.406898
N11	C22	1.414799
N12	C26	1.468185
N12	H38	1.012628
N13	C32	1.326237
N13	C30	1.322087
C14	C16	1.386864
C14	C19	1.382172
C14	C15	1.494980
C15	H33	1.097222
C15	H34	1.087063
C16	C20	1.388646
C17	C19	1.388325
C17	C21	1.390981
C17	C18	1.513286
C18	C23	1.548092
C18	C24	1.543746
C19	H35	1.080974
C20	C21	1.384156
C20	H36	1.077018
C21	H37	1.079599
C25	C28	1.506361
C26	C27	1.498864
C26	H40	1.093616
C26	H39	1.092678
C27	C29	1.387423
C27	C30	1.391702
C28	H42	1.087943
C28	H41	1.086943
C28	H43	1.088376
C29	H44	1.083723
C29	C31	1.384926
C30	H45	1.086824
C31	C32	1.384993
C31	H46	1.081157
C32	H47	1.083034

Total SCF energy

	Value	Units
Total Energy	-1801.65187658	Eh
Nuclear Repulsion	3686.09799011	Eh
Electronic Energy	-5487.74986669	Eh
One Electron Energy	-9812.53887463	Eh
Two Electron Energy	4324.78900794	Eh
Potential Energy	-3596.73587819	Eh
Kinetic Energy	1795.08400161	Eh
Virial Ratio	2.00365881
Dispersion correction	-0.032355176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.96100	55.48142	-1.47957
y	-5.99293	5.62922	-0.36371
z	3.20056	-3.50469	-0.30413
μ [Debye]			3.94913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65187658	Eh
Final Single Point Energy	-1801.68423176
Nuclear Repulsion	3686.09799011	Eh
Dispersion correction	-0.032355176	Eh

Report data

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