epyrifenacil_CONF18_water

Title:	epyrifenacil_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364227
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF18_water
Cl	4.934351	-2.182065	-0.753226
F	0.126587	-3.627781	-1.132448
F	-5.116262	0.114074	1.875120
F	-5.435083	0.049082	-0.241593
F	-5.625520	-1.748949	0.903472
O	3.758687	0.049171	0.608498
O	-0.691154	-2.166673	2.318724
O	-0.950200	-0.647455	-1.935021
O	2.319179	1.641917	-1.099963
O	-0.714828	3.237702	-2.072136
O	-0.284176	1.971061	-0.281466
N	-0.835000	-1.423214	0.191994
N	-2.732995	-1.500679	1.573534
N	2.407836	3.411083	0.369150
C	0.559728	-1.639499	0.028049
C	-3.451615	-0.916866	0.559988
C	-1.379869	-1.725817	1.424842
C	-1.519491	-0.873768	-0.885075
C	-2.908866	-0.608454	-0.627670
C	1.464959	-0.708131	0.502763
C	1.011882	-2.744545	-0.666167
C	-3.277007	-1.825098	2.897213
C	2.814652	-0.853642	0.236752
C	-4.921057	-0.622045	0.781320
C	2.356899	-2.938421	-0.898624
C	3.253062	-1.983062	-0.450605
C	3.396494	1.326004	0.952524
C	2.693540	2.167435	0.075397
C	3.797599	1.835344	2.165609
C	3.500748	3.160045	2.472250
C	1.443364	2.381357	-1.917948
C	2.803025	3.901828	1.544447
C	0.063805	2.499103	-1.308245
C	-2.095562	3.390287	-1.681497
C	-2.761824	4.289391	-2.689080
H	-3.481535	-0.158408	-1.422446
H	1.097146	0.139618	1.065066
H	-2.768595	-2.702171	3.280016
H	-3.130292	-0.999794	3.590524
H	-4.327285	-2.077596	2.843246
H	2.698173	-3.811109	-1.439282
H	4.342188	1.207900	2.859469
H	3.801504	3.594186	3.414585
H	1.834643	3.371179	-2.161238
H	1.363947	1.818847	-2.850015
H	2.547817	4.935497	1.740489
H	-2.143387	3.820904	-0.680210
H	-2.571144	2.407561	-1.655232
H	-2.300784	5.276641	-2.715677
H	-2.736314	3.862847	-3.691696
H	-3.806871	4.418217	-2.408595

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	1.719859
F2	C21	1.334643
F3	C24	1.332807
F4	C24	1.327021
F5	C24	1.334579
O6	C27	1.371073
O6	C23	1.358112
O7	C17	1.211490
O8	C18	1.215605
O9	C28	1.340816
O9	C31	1.408163
O10	C34	1.443020
O10	C33	1.317318
O11	C33	1.205900
N12	C17	1.381436
N12	C18	1.389423
N12	C15	1.420888
N13	C22	1.467420
N13	C17	1.379763
N13	C16	1.372781
N14	C32	1.333540
N14	C28	1.309419
C15	C20	1.382839
C15	C21	1.381125
C16	C24	1.514981
C16	C19	1.341725
C18	C19	1.437711
C19	H36	1.078035
C20	C23	1.383332
C20	H37	1.081734
C21	C25	1.378657
C22	H39	1.087811
C22	H40	1.081551
C22	H38	1.083641
C23	C26	1.392929
C25	H41	1.081833
C25	C26	1.384392
C27	C29	1.375459
C27	C28	1.404102
C29	C30	1.391755
C29	H42	1.082453
C30	H43	1.080244
C30	C32	1.377635
C31	H44	1.091804
C31	C33	1.512873
C31	H45	1.091546
C32	H46	1.082606
C34	H48	1.092071
C34	C35	1.505828
C34	H47	1.091006
C35	H49	1.089921
C35	H51	1.089675
C35	H50	1.089876

Solvation input


CPCM Dielectric	-0.05028405Eh
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	-2285.31330148	Eh
Nuclear Repulsion	4230.46772445	Eh
Electronic Energy	-6515.78102592	Eh
One Electron Energy	-11561.75729695	Eh
Two Electron Energy	5045.97627103	Eh
Potential Energy	-4563.06056372	Eh
Kinetic Energy	2277.74726224	Eh
Virial Ratio	2.00332172
Dispersion correction	-0.031248560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33248	-1.61804	-1.95052
y	31.15486	-29.63959	1.51527
z	-0.93013	1.94317	1.01304
μ [Debye]			6.78561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31330148	Eh
Final Single Point Energy	-2285.34455004
CPCM Dielectric	-0.05028405	Eh
Nuclear Repulsion	4230.46772445	Eh
Dispersion correction	-0.031248560	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License