Flucycloxuron_Z_CONF319_water

Title:	Flucycloxuron_Z_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343682
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_Z_CONF319_water
Cl	5.958544	4.746562	0.263363
F	-7.078705	-0.422805	-1.612382
F	-5.399272	1.778299	2.157684
O	3.768615	-2.905504	-0.181083
O	-2.757449	-0.057190	-2.767679
O	-4.326407	-0.597945	1.017498
N	4.048923	-1.578970	-0.324807
N	-2.297241	-1.005525	-0.740005
N	-4.267666	0.181077	-1.120123
C	5.257600	-1.926765	1.763845
C	6.253683	-3.029697	1.547377
C	6.654401	-1.795329	2.286307
C	4.787032	-1.116886	0.609610
C	5.115922	0.319257	0.511710
C	5.130348	0.976231	-0.720201
C	5.380744	1.061065	1.662119
C	5.389964	2.332838	-0.802973
C	5.637024	2.421608	1.594556
C	5.637925	3.047723	0.359326
C	2.894135	-3.336823	-1.212668
C	1.529216	-2.719764	-1.114773
C	0.811354	-2.749253	0.079137
C	0.942169	-2.106034	-2.210122
C	-1.027900	-1.560329	-0.945086
C	-0.443705	-2.180053	0.164165
C	-0.323138	-1.535150	-2.145897
C	-3.045755	-0.306691	-1.611587
C	-6.181097	0.649004	0.265996
C	-4.843848	0.011931	0.099467
C	-7.263527	0.384953	-0.564063
C	-6.420184	1.484086	1.352019
C	-8.521357	0.902852	-0.337777
C	-7.654802	2.038136	1.609642
C	-8.705475	1.732351	0.757337
H	4.486595	-2.131133	2.501134
H	6.649234	-3.165950	0.548851
H	6.110764	-3.948580	2.100607
H	6.794214	-1.851735	3.357747
H	7.322635	-1.106595	1.784476
H	4.946587	0.424967	-1.632060
H	5.375581	0.584097	2.632835
H	5.403083	2.823942	-1.766348
H	5.830423	2.981421	2.499317
H	3.332415	-3.141682	-2.195850
H	2.842327	-4.419542	-1.083887
H	1.231637	-3.220900	0.959165
H	1.480190	-2.064275	-3.149682
H	-0.981959	-2.213933	1.104314
H	-0.728379	-1.073923	-3.030494
H	-2.683474	-1.115713	0.192526
H	-4.762082	0.743589	-1.801021
H	-9.338278	0.657741	-1.002406
H	-7.791208	2.692731	2.459397
H	-9.683890	2.150008	0.949313

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	1.731491
F2	C30	1.336265
F3	C31	1.333386
O4	N7	1.363423
O4	C20	1.419478
O5	C27	1.217341
O6	C29	1.217569
N7	C13	1.277287
N8	H50	1.015348
N8	C24	1.400390
N8	C27	1.344729
N9	C29	1.359410
N9	H51	1.012170
N9	C27	1.404465
C10	C13	1.486471
C10	C11	1.501832
C10	H35	1.086191
C10	C12	1.497096
C11	H36	1.082626
C11	C12	1.493404
C11	H37	1.082051
C12	H38	1.081995
C12	H39	1.082925
C13	C14	1.476570
C14	C16	1.394220
C14	C15	1.396219
C15	C17	1.383703
C15	H40	1.081271
C16	C18	1.386117
C16	H41	1.081580
C17	H42	1.081410
C17	C19	1.386897
C18	H43	1.081382
C18	C19	1.384852
C20	H44	1.093991
C20	C21	1.501116
C20	H45	1.091581
C21	C23	1.386030
C21	C22	1.393419
C22	C25	1.380721
C22	H46	1.083300
C23	H47	1.083505
C23	C26	1.389617
C24	C26	1.392577
C24	C25	1.398492
C25	H48	1.083857
C26	H49	1.076783
C28	C31	1.390673
C28	C29	1.490580
C28	C30	1.389380
C30	C32	1.378971
C31	C33	1.377542
C32	H52	1.081282
C32	C34	1.386089
C33	C34	1.387026
C33	H53	1.081288
C34	H54	1.081013

Solvation input


CPCM Dielectric	-0.04862913Eh
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	-2014.65217088	Eh
Nuclear Repulsion	3288.52414929	Eh
Electronic Energy	-5303.17632017	Eh
One Electron Energy	-9297.39808779	Eh
Two Electron Energy	3994.22176762	Eh
Potential Energy	-4022.29597223	Eh
Kinetic Energy	2007.64380135	Eh
Virial Ratio	2.00349084
Dispersion correction	-0.024692146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.87172	-29.86270	-1.99098
y	-23.16455	23.04173	-0.12282
z	4.20376	-2.98876	1.21501
μ [Debye]			5.93679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65217088	Eh
Final Single Point Energy	-2014.67686303
CPCM Dielectric	-0.04862913	Eh
Nuclear Repulsion	3288.52414929	Eh
Dispersion correction	-0.024692146	Eh

Report data

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