butafenacil_CONF700_water

Title:	butafenacil_CONF700_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364626
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF700_water
Cl	3.278680	-3.138677	-0.419285
F	-6.322912	1.526869	-0.881669
F	-7.098322	-0.433432	-0.496607
F	-6.436470	0.820648	1.134731
O	3.560063	-0.274163	-0.043351
O	4.821619	2.767601	1.201445
O	-2.676520	-2.355108	1.439433
O	-1.821407	0.246291	-2.164058
O	3.366340	2.411308	-0.459725
O	2.197836	0.494067	1.553922
N	-2.258800	-1.067654	-0.369981
N	-4.393132	-1.120617	0.611451
C	4.657422	0.559265	0.371829
C	-0.916538	-1.552694	-0.384457
C	-4.777198	-0.120039	-0.245594
C	-3.087044	-1.564073	0.617938
C	5.698187	0.404852	-0.732027
C	5.222814	0.096554	1.705452
C	1.416877	-1.199525	0.094711
C	0.094297	-0.766541	0.129845
C	-2.615891	-0.119420	-1.319571
C	-3.960194	0.377469	-1.186259
C	4.179459	2.010794	0.334694
C	-0.635129	-2.796504	-0.921853
C	2.428417	-0.249210	0.630772
C	1.690668	-2.464758	-0.427245
C	-5.266341	-1.728096	1.621956
C	0.668496	-3.258006	-0.927132
C	-6.173786	0.451595	-0.118680
C	4.595230	4.192382	1.151150
C	5.336075	4.811048	0.013703
C	4.746341	5.499576	-0.954158
H	5.288556	0.660365	-1.709033
H	6.549795	1.054780	-0.535923
H	6.059105	-0.623300	-0.761351
H	6.175228	0.587243	1.898520
H	4.565555	0.289907	2.549950
H	5.415641	-0.975217	1.655480
H	-0.140194	0.203787	0.547591
H	-4.267950	1.160373	-1.860561
H	-1.425922	-3.413368	-1.327519
H	-6.299594	-1.721433	1.301420
H	-4.988072	-2.768794	1.743475
H	-5.171597	-1.222115	2.580063
H	0.888346	-4.239757	-1.322301
H	4.977200	4.554367	2.104758
H	3.526974	4.408321	1.107176
H	6.414634	4.689344	0.018154
H	5.320178	5.963038	-1.745973
H	3.671856	5.636247	-0.985656

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.725112
F2	C29	1.326878
F3	C29	1.334492
F4	C29	1.332757
O5	C25	1.317455
O5	C13	1.439157
O6	C30	1.443531
O6	C23	1.317719
O7	C16	1.212073
O8	C21	1.215775
O9	C23	1.205270
O10	C25	1.207408
N11	C21	1.388662
N11	C16	1.381450
N11	C14	1.427284
N12	C15	1.372293
N12	C16	1.379334
N12	C27	1.467190
C13	C17	1.524970
C13	C18	1.520631
C13	C23	1.528648
C14	C24	1.383853
C14	C20	1.379975
C15	C29	1.514375
C15	C22	1.341589
C17	H34	1.089082
C17	H33	1.089782
C17	H35	1.090054
C18	H36	1.088643
C18	H38	1.090125
C18	H37	1.087452
C19	C26	1.395784
C19	C20	1.392095
C19	C25	1.487842
C20	H39	1.082143
C21	C22	1.439382
C22	H40	1.078117
C24	C28	1.382914
C24	H41	1.081869
C26	C28	1.387071
C27	H44	1.087641
C27	H42	1.081850
C27	H43	1.084091
C28	H45	1.080892
C30	H46	1.089175
C30	H47	1.090749
C30	C31	1.491772
C31	H48	1.085413
C31	C32	1.326127
C32	H49	1.082154
C32	H50	1.083600

Solvation input


CPCM Dielectric	-0.05997191Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80545705	Eh
Nuclear Repulsion	3460.38991084	Eh
Electronic Energy	-5554.19536789	Eh
One Electron Energy	-9759.38930719	Eh
Two Electron Energy	4205.19393930	Eh
Potential Energy	-4180.63499250	Eh
Kinetic Energy	2086.82953546	Eh
Virial Ratio	2.00334283
Dispersion correction	-0.027005150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.57440	-49.17577	-0.60137
y	16.04294	-16.44586	-0.40292
z	5.55351	-4.95009	0.60342
μ [Debye]			2.39538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80545705	Eh
Final Single Point Energy	-2093.8324622
CPCM Dielectric	-0.05997191	Eh
Nuclear Repulsion	3460.38991084	Eh
Dispersion correction	-0.027005150	Eh

Report data

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