Flucycloxuron_E_CONF280_water

Title:	Flucycloxuron_E_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343896
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_CONF280_water
Cl	-5.349143	-2.393645	-5.231001
F	6.163579	1.283364	3.251642
F	6.642522	-0.024513	-1.201820
O	-4.211025	1.319742	-0.252739
O	2.074972	-0.562869	2.306709
O	4.573059	1.743901	-0.052633
N	-4.545461	0.528078	0.817619
N	2.064603	1.182441	0.833697
N	4.047627	0.157027	1.497175
C	-5.415480	-1.514893	1.560737
C	-6.601466	-2.428557	1.393977
C	-5.231139	-3.005106	1.446963
C	-4.994505	-0.613847	0.471864
C	-5.093979	-1.055505	-0.940718
C	-6.250802	-0.829918	-1.678005
C	-4.014100	-1.690689	-1.544940
C	-6.336930	-1.240411	-2.999973
C	-4.087090	-2.107203	-2.864894
C	-5.251153	-1.876138	-3.580645
C	-3.463673	2.449307	0.183442
C	-2.012936	2.124406	0.391727
C	-1.569455	1.493772	1.550560
C	-1.072232	2.424257	-0.588345
C	0.691914	1.447315	0.733723
C	-0.237216	1.154256	1.731406
C	0.261674	2.095669	-0.423037
C	2.648066	0.225910	1.578325
C	6.352345	0.621537	1.021487
C	4.911885	0.908576	0.764264
C	6.939852	0.840060	2.258758
C	7.185677	0.193935	-0.002461
C	8.283894	0.639903	2.490663
C	8.532910	-0.030115	0.181375
C	9.073054	0.199348	1.438799
H	-5.275500	-1.090008	2.547322
H	-7.117693	-2.428910	0.442368
H	-7.248522	-2.544616	2.253191
H	-4.920505	-3.524611	2.343678
H	-4.809991	-3.401587	0.531867
H	-7.097787	-0.332965	-1.222606
H	-3.105905	-1.868055	-0.983123
H	-7.241534	-1.062998	-3.565558
H	-3.243817	-2.603349	-3.325532
H	-3.573365	3.187604	-0.611929
H	-3.911324	2.863174	1.090597
H	-2.271822	1.268729	2.343207
H	-1.381861	2.925934	-1.497414
H	0.060565	0.687101	2.656712
H	0.976678	2.341691	-1.199096
H	2.667449	1.697530	0.200231
H	4.442762	-0.558599	2.095019
H	8.703285	0.829954	3.469122
H	9.145785	-0.377116	-0.639222
H	10.128829	0.033077	1.601035

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	1.732366
F2	C30	1.336015
F3	C31	1.334616
O4	C20	1.422922
O4	N7	1.372678
O5	C27	1.217026
O6	C29	1.216508
N7	C13	1.274825
N8	C24	1.401581
N8	H50	1.014899
N8	C27	1.345307
N9	H51	1.012754
N9	C27	1.403603
N9	C29	1.359752
C10	C12	1.505875
C10	C11	1.506371
C10	C13	1.474703
C10	H35	1.083269
C11	H36	1.082613
C11	C12	1.487620
C11	H37	1.081850
C12	H39	1.082573
C12	H38	1.081886
C13	C14	1.483356
C14	C15	1.390223
C14	C16	1.390928
C15	C17	1.386911
C15	H40	1.082467
C16	H41	1.082550
C16	C18	1.386034
C17	H42	1.081513
C17	C19	1.385727
C18	C19	1.385905
C18	H43	1.081415
C20	H45	1.092981
C20	C21	1.501193
C20	H44	1.090747
C21	C22	1.391858
C21	C23	1.391178
C22	C25	1.386664
C22	H46	1.082706
C23	H47	1.083493
C23	C26	1.383691
C24	C25	1.394467
C24	C26	1.394117
C25	H48	1.078470
C26	H49	1.083524
C28	C31	1.387716
C28	C29	1.491134
C28	C30	1.386995
C30	C32	1.378511
C31	C33	1.378053
C32	H52	1.081383
C32	C34	1.386824
C33	C34	1.387632
C33	H53	1.081390
C34	H54	1.081031

Solvation input


CPCM Dielectric	-0.05001475Eh
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	-2014.65165107	Eh
Nuclear Repulsion	3307.40678917	Eh
Electronic Energy	-5322.05844024	Eh
One Electron Energy	-9335.12263675	Eh
Two Electron Energy	4013.06419651	Eh
Potential Energy	-4022.30421070	Eh
Kinetic Energy	2007.65255963	Eh
Virial Ratio	2.00348621
Dispersion correction	-0.025435692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.43063	30.70252	2.27189
y	-1.82467	1.42736	-0.39731
z	13.39233	-12.58014	0.81219
μ [Debye]			6.21520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65165107	Eh
Final Single Point Energy	-2014.67708677
CPCM Dielectric	-0.05001475	Eh
Nuclear Repulsion	3307.40678917	Eh
Dispersion correction	-0.025435692	Eh

Report data

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