Flucycloxuron_Z_CONF396_water

Title:	Flucycloxuron_Z_CONF396_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343661
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_CONF396_water
Cl	1.478420	4.363756	2.807932
F	-1.883977	2.251399	1.690454
F	-1.656295	-0.186886	-2.303126
O	2.850572	-2.458967	-1.067930
O	-5.131441	-2.095356	0.566827
O	-1.692963	-0.569499	1.523094
N	2.624093	-1.414290	-0.216587
N	-3.110210	-3.054596	0.847149
N	-3.305614	-0.890136	-0.046311
C	3.077195	-0.102498	-2.208646
C	2.049822	-0.407990	-3.264525
C	2.521238	0.993836	-3.061375
C	2.711006	-0.270988	-0.778753
C	2.415957	0.879054	0.099193
C	2.969450	2.135495	-0.140001
C	1.576624	0.722101	1.204718
C	2.693058	3.208383	0.693616
C	1.298431	1.781343	2.048960
C	1.857509	3.021470	1.781894
C	2.404256	-3.663052	-0.458412
C	0.938717	-3.597434	-0.135321
C	0.479691	-3.833592	1.154089
C	0.018287	-3.232346	-1.114232
C	-1.758293	-3.255301	0.502005
C	-0.858677	-3.665082	1.476310
C	-1.322091	-3.077982	-0.806933
C	-3.918187	-2.041335	0.479877
C	-1.786418	0.969888	-0.265448
C	-2.238894	-0.233579	0.493450
C	-1.559462	2.170860	0.399142
C	-1.465350	0.944494	-1.617711
C	-1.034248	3.282962	-0.222016
C	-0.928299	2.027542	-2.280093
C	-0.712642	3.196910	-1.568023
H	4.087421	-0.423350	-2.443916
H	1.046798	-0.648079	-2.933275
H	2.376344	-0.953258	-4.140076
H	3.182859	1.431265	-3.797508
H	1.827588	1.693520	-2.613293
H	3.632788	2.290100	-0.980014
H	1.121337	-0.237893	1.404161
H	3.129173	4.177068	0.491711
H	0.643707	1.639700	2.897543
H	2.620605	-4.440284	-1.193135
H	2.986130	-3.881566	0.441888
H	1.179184	-4.123751	1.928657
H	0.344509	-3.070545	-2.134708
H	-1.195292	-3.820243	2.493583
H	-2.026162	-2.822896	-1.586750
H	-3.562626	-3.783680	1.382981
H	-3.870389	-0.387219	-0.720106
H	-0.878510	4.195312	0.337240
H	-0.679219	1.952427	-3.329656
H	-0.290463	4.055666	-2.070846

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	1.731529
F2	C30	1.333898
F3	C31	1.336516
O4	C20	1.421454
O4	N7	1.366539
O5	C27	1.217565
O6	C29	1.212868
N7	C13	1.276998
N8	C24	1.409641
N8	H50	1.011612
N8	C27	1.347002
N9	C27	1.406193
N9	H51	1.012865
N9	C29	1.363928
C10	C12	1.496056
C10	C13	1.485624
C10	H35	1.085751
C10	C11	1.504560
C11	H36	1.083248
C11	H37	1.081907
C11	C12	1.492856
C12	H39	1.082352
C12	H38	1.082117
C13	C14	1.476631
C14	C15	1.393633
C14	C16	1.396889
C15	H40	1.081454
C15	C17	1.386506
C16	C18	1.382798
C16	H41	1.081042
C17	H42	1.081348
C17	C19	1.384712
C18	H43	1.081119
C18	C19	1.386293
C20	H45	1.094014
C20	C21	1.502164
C20	H44	1.091199
C21	C23	1.392389
C21	C22	1.388904
C22	C25	1.386885
C22	H46	1.083254
C23	C26	1.383790
C23	H47	1.083500
C24	C25	1.387984
C24	C26	1.391055
C25	H48	1.082695
C26	H49	1.081157
C28	C30	1.391231
C28	C29	1.492981
C28	C31	1.390088
C30	C32	1.377845
C31	C33	1.378465
C32	H52	1.081390
C32	C34	1.386568
C33	C34	1.385992
C33	H53	1.081326
C34	H54	1.080985

Solvation input


CPCM Dielectric	-0.05643389Eh
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	-2014.64122720	Eh
Nuclear Repulsion	3923.57708379	Eh
Electronic Energy	-5938.21831098	Eh
One Electron Energy	-10567.66527588	Eh
Two Electron Energy	4629.44696490	Eh
Potential Energy	-4022.30264191	Eh
Kinetic Energy	2007.66141471	Eh
Virial Ratio	2.00347659
Dispersion correction	-0.039881589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.00302	-14.60007	1.40296
y	-14.75480	15.26172	0.50692
z	-18.87292	15.97284	-2.90008
μ [Debye]			8.28942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6412272	Eh
Final Single Point Energy	-2014.68110879
CPCM Dielectric	-0.05643389	Eh
Nuclear Repulsion	3923.57708379	Eh
Dispersion correction	-0.039881589	Eh

Report data

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