butafenacil_CONF201_water

Title:	butafenacil_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364734
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_CONF201_water
Cl	3.121463	-2.403594	-1.943444
F	-6.946243	-0.490990	1.053479
F	-6.189268	1.427958	1.694330
F	-6.795289	1.128477	-0.335983
O	2.244736	0.934093	0.789960
O	4.237511	2.129776	-0.513521
O	-2.183572	-1.852062	1.609681
O	-2.404726	0.463121	-2.271810
O	5.619305	1.735437	1.203501
O	3.685930	-0.696038	0.309420
N	-2.286919	-0.672351	-0.312576
N	-4.065118	-0.636656	1.225695
C	3.232044	1.646951	1.563820
C	-0.970995	-1.114148	-0.646770
C	-4.782834	0.118728	0.332350
C	-2.810250	-1.104975	0.890040
C	3.497151	0.950372	2.887066
C	2.627534	3.025757	1.800658
C	1.419726	-0.884086	-0.415927
C	0.123129	-0.498199	-0.074698
C	-2.945610	0.130801	-1.234228
C	-4.280872	0.503701	-0.850866
C	4.510106	1.810216	0.738948
C	-0.803255	-2.129994	-1.571533
C	2.574618	-0.232183	0.253440
C	1.577570	-1.892635	-1.371943
C	-4.575709	-1.090222	2.524799
C	0.473279	-2.510098	-1.939690
C	-6.192054	0.546415	0.693386
C	5.330728	2.245680	-1.445345
C	5.773835	0.897461	-1.902890
C	7.018787	0.456887	-1.783051
H	2.550533	0.773452	3.397584
H	4.017203	0.000746	2.782924
H	4.096956	1.594157	3.528822
H	1.735641	2.937226	2.421123
H	3.341186	3.655755	2.330186
H	2.356100	3.521366	0.869652
H	-0.036740	0.287172	0.650603
H	-4.846219	1.101335	-1.547365
H	-1.658533	-2.620379	-2.016634
H	-5.056984	-2.061827	2.438232
H	-3.746669	-1.168681	3.218298
H	-5.265430	-0.372397	2.948652
H	0.609038	-3.288301	-2.677378
H	6.151117	2.819042	-1.012038
H	4.916064	2.820468	-2.272871
H	5.018723	0.275282	-2.372927
H	7.309650	-0.515216	-2.158700
H	7.794643	1.054047	-1.318951

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	1.723745
F2	C29	1.332170
F3	C29	1.333797
F4	C29	1.327512
O5	C25	1.325472
O5	C13	1.442845
O6	C23	1.321024
O6	C30	1.441129
O7	C16	1.211919
O8	C21	1.216375
O9	C23	1.204875
O10	C25	1.205533
N11	C16	1.381059
N11	C14	1.427770
N11	C21	1.388657
N12	C15	1.372511
N12	C27	1.467684
N12	C16	1.380826
C13	C18	1.524018
C13	C23	1.529873
C13	C17	1.518711
C14	C24	1.383932
C14	C20	1.379771
C15	C29	1.516299
C15	C22	1.341704
C17	H35	1.089071
C17	H34	1.087699
C17	H33	1.089961
C18	H38	1.089072
C18	H36	1.090086
C18	H37	1.089310
C19	C26	1.398589
C19	C20	1.395174
C19	C25	1.485532
C20	H39	1.080938
C21	C22	1.438383
C22	H40	1.077912
C24	C28	1.381867
C24	H41	1.081708
C26	C28	1.386743
C27	H43	1.083699
C27	H42	1.087720
C27	H44	1.081961
C28	H45	1.080839
C30	H47	1.089553
C30	H46	1.090659
C30	C31	1.491102
C31	C32	1.326036
C31	H48	1.085466
C32	H50	1.083486
C32	H49	1.081988

Solvation input


CPCM Dielectric	-0.06032793Eh
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	-2093.80571965	Eh
Nuclear Repulsion	3514.75492775	Eh
Electronic Energy	-5608.56064740	Eh
One Electron Energy	-9867.11578565	Eh
Two Electron Energy	4258.55513825	Eh
Potential Energy	-4180.62263652	Eh
Kinetic Energy	2086.81691687	Eh
Virial Ratio	2.00334903
Dispersion correction	-0.027824286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.38654	-45.78690	-3.40036
y	11.47539	-10.70670	0.76869
z	9.07932	-8.34521	0.73411
μ [Debye]			9.05546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80571965	Eh
Final Single Point Energy	-2093.83354394
CPCM Dielectric	-0.06032793	Eh
Nuclear Repulsion	3514.75492775	Eh
Dispersion correction	-0.027824286	Eh

Report data

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