Flucycloxuron_E_CONF360_water

Title:	Flucycloxuron_E_CONF360_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343838
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_CONF360_water
Cl	-1.987409	-0.386443	-4.931760
F	5.796952	1.835380	0.215217
F	4.765480	-2.225372	2.264202
O	-5.063423	1.295861	0.300986
O	1.463424	0.882858	-1.196488
O	3.290141	0.323972	2.472687
N	-5.154602	0.113974	1.019915
N	1.114774	1.122492	1.046221
N	3.167881	0.421123	0.197671
C	-4.845316	-2.203978	1.031465
C	-5.163731	-3.431344	0.216465
C	-3.820327	-3.289858	0.836767
C	-4.701834	-0.891570	0.377691
C	-4.045480	-0.792850	-0.949796
C	-4.786814	-0.798611	-2.125833
C	-2.661711	-0.670076	-1.016631
C	-4.157653	-0.681324	-3.355993
C	-2.020364	-0.543796	-2.239024
C	-2.778358	-0.549831	-3.398921
C	-4.456762	2.305502	1.100420
C	-2.971117	2.104255	1.145943
C	-2.369640	1.375229	2.165803
C	-2.175737	2.540534	0.091792
C	-0.243300	1.475036	1.035908
C	-1.022108	1.059511	2.113146
C	-0.823302	2.247848	0.032191
C	1.847873	0.827659	-0.042135
C	5.238845	-0.185324	1.239095
C	3.809825	0.215091	1.378227
C	6.195812	0.647747	0.679818
C	5.676077	-1.404794	1.735615
C	7.529226	0.304419	0.609218
C	6.994654	-1.800069	1.675394
C	7.916435	-0.929341	1.110926
H	-5.303686	-2.149547	2.011329
H	-5.242527	-3.322703	-0.857909
H	-5.867335	-4.129931	0.649080
H	-3.585047	-3.887920	1.706982
H	-2.976477	-3.094258	0.188040
H	-5.864330	-0.894266	-2.089938
H	-2.072041	-0.662496	-0.108333
H	-4.740777	-0.686369	-4.266669
H	-0.945190	-0.431118	-2.277099
H	-4.709441	3.248350	0.613417
H	-4.892672	2.310576	2.103893
H	-2.959054	1.032383	3.007274
H	-2.617909	3.123819	-0.707293
H	-0.572528	0.474502	2.906656
H	-0.237772	2.628294	-0.790612
H	1.524704	0.907123	1.949148
H	3.686984	0.237096	-0.652307
H	8.247739	0.986633	0.175970
H	7.294694	-2.764825	2.060627
H	8.956731	-1.218917	1.060748

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	1.732597
F2	C30	1.336194
F3	C31	1.334893
O4	C20	1.423554
O4	N7	1.386373
O5	C27	1.217940
O6	C29	1.216458
N7	C13	1.276154
N8	C24	1.403125
N8	H50	1.014743
N8	C27	1.344946
N9	C27	1.401856
N9	H51	1.012816
N9	C29	1.359505
C10	C11	1.507329
C10	C13	1.473235
C10	H35	1.083143
C10	C12	1.505870
C11	H37	1.081775
C11	C12	1.486448
C11	H36	1.082724
C12	H38	1.081808
C12	H39	1.082215
C13	C14	1.484172
C14	C15	1.390206
C14	C16	1.390812
C15	C17	1.386684
C15	H40	1.082349
C16	C18	1.386188
C16	H41	1.082947
C17	C19	1.386214
C17	H42	1.081383
C18	H43	1.081732
C18	C19	1.385623
C20	H44	1.090862
C20	C21	1.499905
C20	H45	1.094076
C21	C22	1.390456
C21	C23	1.390756
C22	H46	1.083063
C22	C25	1.385025
C23	H47	1.083639
C23	C26	1.385026
C24	C25	1.392711
C24	C26	1.393230
C25	H48	1.083520
C26	H49	1.079161
C28	C31	1.387376
C28	C29	1.490566
C28	C30	1.386573
C30	C32	1.378714
C31	C33	1.377866
C32	C34	1.387013
C32	H52	1.081379
C33	H53	1.081287
C33	C34	1.387974
C34	H54	1.081012

Solvation input


CPCM Dielectric	-0.04952894Eh
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	-2014.64953381	Eh
Nuclear Repulsion	3524.95534390	Eh
Electronic Energy	-5539.60487771	Eh
One Electron Energy	-9770.09337250	Eh
Two Electron Energy	4230.48849479	Eh
Potential Energy	-4022.31394881	Eh
Kinetic Energy	2007.66441500	Eh
Virial Ratio	2.00347923
Dispersion correction	-0.030439897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.45665	31.08209	2.62544
y	-6.75506	5.42310	-1.33196
z	10.58363	-9.79770	0.78593
μ [Debye]			7.74508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64953381	Eh
Final Single Point Energy	-2014.67997371
CPCM Dielectric	-0.04952894	Eh
Nuclear Repulsion	3524.9553439	Eh
Dispersion correction	-0.030439897	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License