Flucycloxuron_E_CONF353_water

Title:	Flucycloxuron_E_CONF353_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343845
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_CONF353_water
Cl	-3.138803	-1.146407	-5.302619
F	4.846888	-2.251074	1.775854
F	6.170486	2.167723	1.030473
O	-4.877625	1.275410	0.261214
O	2.152187	2.039166	-1.106427
O	3.308994	0.105651	2.359052
N	-4.895107	0.174456	1.097029
N	1.359565	1.292533	0.903847
N	3.579749	0.983078	0.274286
C	-4.692092	-2.147316	1.292548
C	-5.103254	-3.468439	0.699012
C	-3.679865	-3.239681	1.062837
C	-4.645202	-0.915709	0.483969
C	-4.282010	-0.984001	-0.952657
C	-2.972905	-0.721483	-1.345168
C	-5.232719	-1.298135	-1.916280
C	-2.614566	-0.770892	-2.682697
C	-4.887048	-1.351531	-3.258680
C	-3.578865	-1.085216	-3.628052
C	-4.242006	2.366220	0.919732
C	-2.753828	2.179755	0.940689
C	-2.126077	1.502638	1.982022
C	-1.973486	2.581117	-0.136167
C	0.003007	1.630190	0.846820
C	-0.771576	1.229908	1.938273
C	-0.611254	2.323374	-0.195833
C	2.304675	1.485413	-0.033451
C	5.454604	-0.028947	1.387399
C	4.016945	0.361505	1.402242
C	5.818259	-1.350469	1.616217
C	6.487086	0.883653	1.220238
C	7.132069	-1.763324	1.658471
C	7.816299	0.520400	1.262333
C	8.127239	-0.812985	1.480857
H	-4.983481	-1.975278	2.321478
H	-5.361740	-3.506255	-0.351143
H	-5.702581	-4.111994	1.329064
H	-3.282080	-3.724830	1.944118
H	-2.963883	-3.108980	0.261252
H	-2.220795	-0.477778	-0.604789
H	-6.255418	-1.501582	-1.625740
H	-1.595243	-0.564736	-2.979208
H	-5.633829	-1.595627	-4.001693
H	-4.516218	3.248655	0.340296
H	-4.642995	2.483278	1.930762
H	-2.699089	1.177832	2.841536
H	-2.433398	3.111507	-0.961671
H	-0.308116	0.695679	2.759536
H	-0.055116	2.665002	-1.052445
H	1.657685	0.802858	1.742294
H	4.243566	1.114042	-0.479456
H	7.372206	-2.804350	1.825576
H	8.589256	1.265374	1.132653
H	9.163844	-1.117777	1.513521

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	1.732505
F2	C30	1.334217
F3	C31	1.336070
O4	C20	1.423911
O4	N7	1.382386
O5	C27	1.217034
O6	C29	1.217432
N7	C13	1.275443
N8	C24	1.399112
N8	C27	1.344977
N8	H50	1.015702
N9	C27	1.404584
N9	H51	1.012883
N9	C29	1.360065
C10	C12	1.506862
C10	C11	1.505558
C10	H35	1.083144
C10	C13	1.474061
C11	H37	1.081814
C11	C12	1.486854
C11	H36	1.082160
C12	H39	1.082706
C12	H38	1.081785
C13	C14	1.483397
C14	C15	1.391667
C14	C16	1.389639
C15	C17	1.385580
C15	H40	1.083154
C16	C18	1.387219
C16	H41	1.082459
C17	C19	1.386495
C17	H42	1.081406
C18	C19	1.385172
C18	H43	1.081357
C20	H44	1.090702
C20	C21	1.499961
C20	H45	1.093927
C21	C22	1.391737
C21	C23	1.389116
C22	C25	1.382378
C22	H46	1.082869
C23	C26	1.387684
C23	H47	1.083646
C24	C25	1.396952
C24	C26	1.394613
C25	H48	1.083821
C26	H49	1.076932
C28	C31	1.388092
C28	C30	1.389613
C28	C29	1.489811
C30	C32	1.377799
C31	C33	1.378598
C32	H52	1.081353
C32	C34	1.387463
C33	C34	1.386489
C33	H53	1.081326
C34	H54	1.080979

Solvation input


CPCM Dielectric	-0.04877481Eh
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	-2014.65061588	Eh
Nuclear Repulsion	3446.07916330	Eh
Electronic Energy	-5460.72977918	Eh
One Electron Energy	-9611.95326288	Eh
Two Electron Energy	4151.22348370	Eh
Potential Energy	-4022.30228705	Eh
Kinetic Energy	2007.65167117	Eh
Virial Ratio	2.00348613
Dispersion correction	-0.028273861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.34199	28.95863	2.61664
y	-5.89400	4.38265	-1.51135
z	11.88705	-10.94758	0.93948
μ [Debye]			8.04333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65061588	Eh
Final Single Point Energy	-2014.67888974
CPCM Dielectric	-0.04877481	Eh
Nuclear Repulsion	3446.0791633	Eh
Dispersion correction	-0.028273861	Eh

Report data

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