diflufenzopyr_CONF2_water

Title:	diflufenzopyr_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357635
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F2N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
diflufenzopyr_CONF2_water
F	-3.864343	3.003536	0.879066
F	-5.896393	-1.007049	-0.365650
O	1.014017	2.004839	-0.712922
O	-1.524216	-3.002084	-0.175630
O	1.828997	0.587564	-2.241856
N	-1.148480	-0.764783	0.185058
N	4.651317	-0.339912	0.912085
N	1.433474	-1.227097	0.113922
N	0.586221	-2.251917	-0.021707
C	3.514751	-0.214640	0.237536
C	2.693165	-1.435116	0.102986
C	3.082244	1.018183	-0.264610
C	-2.432650	-0.236818	0.205370
C	3.839879	2.147038	0.014807
C	-3.584125	-0.962331	-0.100252
C	-2.535501	1.117454	0.539451
C	3.336851	-2.775956	-0.018554
C	5.013386	2.009882	0.735486
C	-3.779194	1.706747	0.558760
C	-4.797402	-0.304139	-0.061555
C	-0.770621	-2.054253	-0.014618
C	-4.945862	1.027973	0.263568
C	5.382420	0.741097	1.146124
C	1.911029	1.146833	-1.175938
H	3.535238	3.119054	-0.351048
H	-3.557340	-2.004737	-0.370267
H	-1.654086	1.698943	0.780140
H	-0.398842	-0.101962	0.336840
H	3.145230	-3.202048	-1.006917
H	4.412142	-2.715531	0.114978
H	2.946984	-3.479036	0.721414
H	5.636113	2.863855	0.959926
H	-5.912739	1.512089	0.285348
H	6.305413	0.589204	1.692355
H	0.905333	-3.203557	-0.169221
H	0.284463	2.107836	-1.346227

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	C19	1.338472
F2	C20	1.339529
O3	C24	1.324835
O3	H36	0.971562
O4	C21	1.221562
O5	C24	1.206521
N6	C13	1.388615
N6	C21	1.358448
N6	H28	1.012090
N7	C10	1.327589
N7	C23	1.325846
N8	C11	1.276798
N8	N9	1.336596
N9	C21	1.371183
N9	H35	1.014501
C10	C11	1.477386
C10	C12	1.399666
C11	C17	1.492299
C12	C24	1.489568
C12	C14	1.387948
C13	C16	1.398657
C13	C15	1.394872
C14	C18	1.383947
C14	H25	1.082345
C15	C20	1.380853
C15	H26	1.077142
C16	C19	1.376376
C16	H27	1.083030
C17	H30	1.085234
C17	H29	1.093222
C17	H31	1.092644
C18	H32	1.080478
C18	C23	1.383700
C19	C22	1.381661
C20	C22	1.379227
C22	H33	1.081524
C23	H34	1.083216

Solvation input


CPCM Dielectric	-0.05061336Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1223.35681340	Eh
Nuclear Repulsion	1993.66802093	Eh
Electronic Energy	-3217.02483433	Eh
One Electron Energy	-5633.78251412	Eh
Two Electron Energy	2416.75767979	Eh
Potential Energy	-2441.93943898	Eh
Kinetic Energy	1218.58262558	Eh
Virial Ratio	2.00391782
Dispersion correction	-0.017087064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.77413	-21.03369	2.74043
y	-4.51011	6.37194	1.86183
z	0.91565	-0.28694	0.62871
μ [Debye]			8.57142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1223.3568134	Eh
Final Single Point Energy	-1223.37390046
CPCM Dielectric	-0.05061336	Eh
Nuclear Repulsion	1993.66802093	Eh
Dispersion correction	-0.017087064	Eh

Report data

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