Flucycloxuron_Z_CONF464_water

Title:	Flucycloxuron_Z_CONF464_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343657
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_CONF464_water
Cl	11.024217	-0.727752	-0.125236
F	-7.577715	2.267039	0.177805
F	-7.306277	-2.341251	0.884811
O	3.087392	0.026462	-0.393067
O	-4.145317	0.840036	-2.656161
O	-5.146370	-0.380142	1.164999
N	4.426059	-0.129491	-0.585197
N	-3.230392	0.163385	-0.673847
N	-5.534424	0.369067	-0.950170
C	4.513393	0.245997	1.825050
C	5.111834	1.244024	2.766980
C	3.803521	1.537425	2.108231
C	5.110183	0.001632	0.485761
C	6.570327	-0.154362	0.333934
C	7.345042	-0.608830	1.400512
C	7.206011	0.122144	-0.877833
C	8.711997	-0.793887	1.265288
C	8.570788	-0.052320	-1.025177
C	9.315276	-0.512029	0.050862
C	2.390891	-0.194025	-1.610397
C	0.920908	-0.055512	-1.348417
C	0.327552	-0.540273	-0.184835
C	0.097558	0.527199	-2.302343
C	-1.862120	0.124401	-0.970556
C	-1.038671	-0.446544	0.002379
C	-1.277491	0.619145	-2.133892
C	-4.245062	0.479690	-1.497820
C	-7.391069	-0.037507	0.521207
C	-5.917150	-0.028836	0.291144
C	-8.170549	1.109721	0.485606
C	-8.031913	-1.221129	0.862900
C	-9.518783	1.101210	0.774883
C	-9.377755	-1.282244	1.151268
C	-10.113378	-0.106581	1.106713
H	4.076370	-0.639421	2.277938
H	5.977957	1.801281	2.432405
H	5.121096	0.995291	3.819992
H	2.898118	1.490915	2.698862
H	3.791790	2.290558	1.330835
H	6.884755	-0.834942	2.352956
H	6.634216	0.492179	-1.717771
H	9.294753	-1.154394	2.101836
H	9.047096	0.176208	-1.968854
H	2.708085	0.524841	-2.371809
H	2.616125	-1.196413	-1.990109
H	0.924580	-1.001120	0.591579
H	0.532104	0.926583	-3.210842
H	-1.476327	-0.829895	0.916517
H	-1.864062	1.086108	-2.907369
H	-3.489309	-0.153258	0.255881
H	-6.264691	0.599815	-1.612908
H	-10.088743	2.019647	0.745431
H	-9.839908	-2.226825	1.403700
H	-11.169771	-0.132949	1.334321

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	1.731481
F2	C30	1.336255
F3	C31	1.334804
O4	C20	1.419725
O4	N7	1.361347
O5	C27	1.217190
O6	C29	1.217021
N7	C13	1.277564
N8	C24	1.400616
N8	C27	1.344818
N8	H50	1.015724
N9	C27	1.405209
N9	H51	1.012796
N9	C29	1.358553
C10	C13	1.486461
C10	C11	1.497138
C10	C12	1.500632
C10	H35	1.086306
C11	H36	1.082887
C11	H37	1.082030
C11	C12	1.493893
C12	H38	1.082018
C12	H39	1.082447
C13	C14	1.476281
C14	C15	1.394386
C14	C16	1.396040
C15	C17	1.386037
C15	H40	1.081730
C16	H41	1.081375
C16	C18	1.383750
C17	H42	1.081380
C17	C19	1.384998
C18	C19	1.386887
C18	H43	1.081490
C20	C21	1.499556
C20	H45	1.095305
C20	H44	1.094134
C21	C22	1.393193
C21	C23	1.388320
C22	C25	1.382172
C22	H46	1.082424
C23	C26	1.388377
C23	H47	1.083378
C24	C26	1.392808
C24	C25	1.396656
C25	H48	1.083582
C26	H49	1.077212
C28	C29	1.491791
C28	C31	1.388667
C28	C30	1.387440
C30	C32	1.378945
C31	C33	1.377745
C32	H52	1.081318
C32	C34	1.386511
C33	H53	1.081453
C33	C34	1.387555
C34	H54	1.080956

Solvation input


CPCM Dielectric	-0.04720307Eh
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	-2014.65123062	Eh
Nuclear Repulsion	3179.06638948	Eh
Electronic Energy	-5193.71762010	Eh
One Electron Energy	-9077.76860759	Eh
Two Electron Energy	3884.05098749	Eh
Potential Energy	-4022.28405696	Eh
Kinetic Energy	2007.63282635	Eh
Virial Ratio	2.00349586
Dispersion correction	-0.024210180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.14708	-17.13338	-2.98630
y	4.91640	-4.94523	-0.02883
z	5.12819	-3.80559	1.32260
μ [Debye]			8.30203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65123062	Eh
Final Single Point Energy	-2014.6754408
CPCM Dielectric	-0.04720307	Eh
Nuclear Repulsion	3179.06638948	Eh
Dispersion correction	-0.024210180	Eh

Report data

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