Pyrifluquinazon_CONF77_gas

Title:	Pyrifluquinazon_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351736
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_CONF77_gas
F	3.763392	2.272890	-1.094478
F	3.456446	2.630808	1.510788
F	5.202810	1.441936	1.111844
F	3.432233	0.520807	1.923007
F	5.211489	0.165006	-1.358105
F	3.276870	-0.317314	-2.151786
F	3.889808	-1.112541	-0.245873
O	-3.961902	0.892047	1.442623
O	-2.645234	2.457219	-2.083285
N	-2.255810	-0.581637	1.245702
N	-2.384452	1.215932	-0.211535
N	-2.656252	-1.357780	2.318163
N	-2.690479	-4.706084	-0.306751
C	-0.290297	0.104486	0.061052
C	-1.134969	-1.062000	0.458265
C	-0.968483	1.265753	-0.281869
C	1.816409	1.190232	-0.329770
C	3.327644	1.206787	-0.349458
C	1.091040	0.067954	0.051432
C	-0.251996	2.403680	-0.623368
C	1.131058	2.355204	-0.651724
C	-2.958540	0.518647	0.883091
C	3.874289	1.446849	1.076244
C	3.942066	-0.038342	-1.036967
C	-3.168526	1.816861	-1.210075
C	-3.902189	-2.092008	2.101187
C	-3.790843	-2.919895	0.855895
C	-4.656888	1.587718	-1.183577
C	-4.513161	-2.617541	-0.288073
C	-2.894426	-3.983556	0.781324
C	-4.310963	-3.367126	-1.436767
C	-3.385191	-4.397186	-1.394071
H	-1.484299	-1.608160	-0.426272
H	-0.582276	-1.764115	1.078006
H	1.577120	-0.853424	0.340021
H	-0.749713	3.328520	-0.864034
H	1.665967	3.251464	-0.927855
H	-2.715492	-0.780769	3.147922
H	-4.781206	-1.443904	2.041973
H	-4.029586	-2.733453	2.976645
H	-5.129922	2.158353	-0.387503
H	-4.922247	0.542339	-1.033634
H	-5.051239	1.918806	-2.140465
H	-5.226008	-1.800871	-0.279783
H	-2.306625	-4.252760	1.654135
H	-4.854730	-3.156101	-2.347275
H	-3.194965	-5.001810	-2.273696

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	1.371680
F2	C23	1.328601
F3	C23	1.329007
F4	C23	1.330404
F5	C24	1.325109
F6	C24	1.327830
F7	C24	1.335090
O8	C22	1.207990
O9	C25	1.202659
N10	C15	1.451582
N10	N12	1.383085
N10	C22	1.354969
N11	C22	1.419151
N11	C25	1.404624
N11	C16	1.418590
N12	H38	1.012399
N12	C26	1.462371
N13	C32	1.326766
N13	C30	1.321949
C14	C19	1.381853
C14	C15	1.493967
C14	C16	1.387830
C15	H34	1.087435
C15	H33	1.096690
C16	C20	1.387391
C17	C18	1.511454
C17	C21	1.389432
C17	C19	1.389598
C18	C23	1.545664
C18	C24	1.549364
C19	H35	1.080969
C20	C21	1.384194
C20	H36	1.077484
C21	H37	1.079656
C25	C28	1.506131
C26	H39	1.093717
C26	C27	1.499516
C26	H40	1.092753
C27	C29	1.386299
C27	C30	1.393018
C28	H41	1.087713
C28	H43	1.086631
C28	H42	1.088906
C29	H44	1.084052
C29	C31	1.386456
C30	H45	1.086177
C31	C32	1.385605
C31	H46	1.081314
C32	H47	1.084203

Total SCF energy

	Value	Units
Total Energy	-1801.65375517	Eh
Nuclear Repulsion	3511.08372885	Eh
Electronic Energy	-5312.73748402	Eh
One Electron Energy	-9461.83619877	Eh
Two Electron Energy	4149.09871475	Eh
Potential Energy	-3596.72807056	Eh
Kinetic Energy	1795.07431539	Eh
Virial Ratio	2.00366527
Dispersion correction	-0.027737125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.44601	64.14358	-1.30242
y	-16.50416	15.95858	-0.54558
z	0.86336	-0.34545	0.51791
μ [Debye]			3.82301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65375517	Eh
Final Single Point Energy	-1801.68149229
Nuclear Repulsion	3511.08372885	Eh
Dispersion correction	-0.027737125	Eh

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