diflufenican_CONF1_gas

Title:	diflufenican_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358196
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H11F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diflufenican_CONF1_gas
H	-2.805671	0.530305	0.904144
C	-2.704984	-0.343092	0.278553
C	-3.740598	-1.256176	0.169665
C	-5.046428	-0.984941	0.857035
C	-3.604309	-2.392514	-0.619982
C	-2.420724	-2.608028	-1.302093
C	-1.382942	-1.691409	-1.220010
H	-0.457140	-1.854485	-1.756200
C	-1.535874	-0.565429	-0.432807
O	-0.446300	0.266510	-0.328591
F	-5.576934	-2.093604	1.380199
F	-5.946662	-0.491864	-0.002256
F	-4.920297	-0.099909	1.849170
H	-2.302977	-3.493216	-1.911718
H	1.260619	4.394597	0.017338
C	0.420377	3.757618	-0.221407
C	0.589158	2.380618	-0.136641
C	-0.548382	1.613011	-0.434500
N	-1.696070	2.115218	-0.809412
C	-1.823941	3.430651	-0.898422
H	-2.793783	3.793395	-1.217743
C	-0.793963	4.302100	-0.602724
H	-0.933580	5.370939	-0.672016
H	-4.410064	-3.109017	-0.702347
C	1.961800	1.906967	0.250151
O	2.771281	2.705795	0.671906
N	2.234611	0.591387	0.054211
F	6.991628	-2.167913	0.457946
C	5.848590	-1.480736	0.386636
C	5.763771	-0.227223	0.953269
H	6.616726	0.199447	1.462380
C	4.578301	0.487695	0.865928
H	4.521949	1.467704	1.307895
C	3.468441	-0.042425	0.208927
C	3.608128	-1.317811	-0.337636
F	2.552716	-1.855778	-0.973233
C	4.770103	-2.050603	-0.262289
H	4.831425	-3.034544	-0.706419
H	1.481987	0.014605	-0.286173

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.079039
C2	C3	1.384946
C2	C9	1.386465
C3	C5	1.390461
C3	C4	1.500413
C4	F12	1.338629
C4	F11	1.335766
C4	F13	1.335486
C5	C6	1.382966
C5	H24	1.081389
C6	H14	1.081233
C6	C7	1.387054
C7	H8	1.082221
C7	C9	1.382356
C9	O10	1.374829
O10	C18	1.354512
H15	C16	1.081087
C16	C17	1.389893
C16	C22	1.384372
C17	C25	1.502697
C17	C18	1.404257
C18	N19	1.307654
N19	C20	1.324627
C20	C22	1.381201
C20	H21	1.083579
C22	H23	1.080144
C25	N27	1.357781
C25	O26	1.212956
N27	C34	1.395705
N27	H39	1.007463
F28	C29	1.335602
C29	C37	1.381661
C29	C30	1.378246
C30	H31	1.081098
C30	C32	1.387110
C32	H33	1.076535
C32	C34	1.394441
C34	C35	1.394580
C35	C37	1.375808
C35	F36	1.344354
C37	H38	1.081273

Total SCF energy

	Value	Units
Total Energy	-1490.00795036	Eh
Nuclear Repulsion	2516.75405394	Eh
Electronic Energy	-4006.76200430	Eh
One Electron Energy	-7047.17936680	Eh
Two Electron Energy	3040.41736250	Eh
Potential Energy	-2974.49314747	Eh
Kinetic Energy	1484.48519711	Eh
Virial Ratio	2.00372032
Dispersion correction	-0.017692994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01835	-11.14597	-0.12762
y	10.32836	-10.23425	0.09411
z	-6.03887	5.33228	-0.70659
μ [Debye]			1.84068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.00795036	Eh
Final Single Point Energy	-1490.02564336
Nuclear Repulsion	2516.75405394	Eh
Dispersion correction	-0.017692994	Eh

Report data

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