Flucycloxuron_E_CONF322_water

Title:	Flucycloxuron_E_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343870
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H20ClF2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Flucycloxuron_E_CONF322_water
Cl	-2.163894	-2.148382	-5.079407
F	5.776829	2.095316	1.929209
F	4.728351	-1.957728	-0.127157
O	-5.051407	1.253969	-0.439585
O	1.380283	1.315799	3.176798
O	3.308660	0.578358	-0.407979
N	-5.055877	0.312558	0.577877
N	1.080087	1.355975	0.910159
N	3.119368	0.766510	1.856610
C	-4.452076	-1.855856	1.286728
C	-3.309213	-1.747571	2.269996
C	-4.715650	-1.556265	2.727519
C	-4.560557	-0.813638	0.241192
C	-4.007269	-1.152504	-1.089809
C	-4.725849	-0.961724	-2.267504
C	-2.718671	-1.677822	-1.165187
C	-4.167982	-1.277473	-3.496259
C	-2.142270	-1.980508	-2.388186
C	-2.874701	-1.773830	-3.545695
C	-4.449784	2.446441	0.042478
C	-2.984282	2.239868	0.296197
C	-2.438519	2.375232	1.563661
C	-2.147428	1.819648	-0.735516
C	-0.277466	1.670758	0.784833
C	-1.098760	2.108562	1.820275
C	-0.817859	1.537524	-0.497803
C	1.786968	1.172270	2.038571
C	5.209379	0.081473	0.896908
C	3.793849	0.503792	0.706017
C	6.165353	0.897804	1.481879
C	5.637744	-1.150324	0.422247
C	7.487944	0.526599	1.599502
C	6.944818	-1.572747	0.528485
C	7.865557	-0.718369	1.118755
H	-4.678874	-2.857781	0.940187
H	-2.676047	-0.871248	2.197165
H	-2.791357	-2.660036	2.534747
H	-5.171861	-2.344006	3.312300
H	-5.034590	-0.557800	2.992398
H	-5.738781	-0.584352	-2.239289
H	-2.141373	-1.837000	-0.264096
H	-4.738452	-1.131978	-4.403342
H	-1.134417	-2.369930	-2.431998
H	-4.619953	3.183612	-0.744020
H	-4.954129	2.796710	0.948964
H	-3.069055	2.693133	2.385354
H	-2.537856	1.695975	-1.738645
H	-0.723433	2.241453	2.821251
H	-0.188097	1.199305	-1.312479
H	1.565670	1.149391	0.041954
H	3.614124	0.632451	2.730149
H	8.205385	1.196245	2.053469
H	7.236102	-2.546484	0.159430
H	8.897063	-1.029761	1.205711

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	C19	1.731418
F2	C30	1.336073
F3	C31	1.334444
O4	C20	1.419973
O4	N7	1.386183
O5	C27	1.217191
O6	C29	1.217356
N7	C13	1.275545
N8	H50	1.015996
N8	C24	1.399194
N8	C27	1.344151
N9	C27	1.404650
N9	C29	1.359342
N9	H51	1.012831
C10	C11	1.511515
C10	C12	1.495027
C10	H35	1.084150
C10	C13	1.480247
C11	H36	1.083580
C11	H37	1.082063
C11	C12	1.491305
C12	H38	1.081958
C12	H39	1.081118
C13	C14	1.480717
C14	C15	1.392738
C14	C16	1.393602
C15	C17	1.385912
C15	H40	1.081313
C16	C18	1.385490
C16	H41	1.081931
C17	C19	1.386142
C17	H42	1.081390
C18	H43	1.081359
C18	C19	1.385279
C20	H44	1.091310
C20	H45	1.094883
C20	C21	1.501580
C21	C22	1.386595
C21	C23	1.393320
C22	H46	1.083428
C22	C25	1.389934
C23	H47	1.083511
C23	C26	1.379803
C24	C25	1.392241
C24	C26	1.398188
C25	H48	1.077257
C26	H49	1.083831
C28	C29	1.489469
C28	C31	1.387849
C28	C30	1.386533
C30	C32	1.378722
C31	C33	1.377741
C32	C34	1.386959
C32	H52	1.081311
C33	C34	1.387855
C33	H53	1.081301
C34	H54	1.080986

Solvation input


CPCM Dielectric	-0.04737299Eh
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	-2014.64762027	Eh
Nuclear Repulsion	3499.69070445	Eh
Electronic Energy	-5514.33832472	Eh
One Electron Energy	-9719.07496970	Eh
Two Electron Energy	4204.73664498	Eh
Potential Energy	-4022.30933429	Eh
Kinetic Energy	2007.66171402	Eh
Virial Ratio	2.00347962
Dispersion correction	-0.029497018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.24642	29.05830	2.81188
y	0.98327	-2.06452	-1.08125
z	15.52806	-15.01611	0.51195
μ [Debye]			7.76721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64762027	Eh
Final Single Point Energy	-2014.67711728
CPCM Dielectric	-0.04737299	Eh
Nuclear Repulsion	3499.69070445	Eh
Dispersion correction	-0.029497018	Eh

Report data

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