Flucycloxuron_E_CONF263_water

Title:	Flucycloxuron_E_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343908
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_CONF263_water
Cl	-1.500257	-0.536452	-4.823900
F	4.776301	-1.812073	2.700994
F	5.691422	1.683760	-0.263131
O	-5.244509	1.134480	0.067198
O	1.345885	0.503685	-1.331150
O	3.230802	0.643208	2.351516
N	-5.260801	-0.041441	0.807751
N	0.992703	1.065287	0.850274
N	3.070876	0.311462	0.101789
C	-4.549561	-2.291033	0.979033
C	-3.646901	-2.389583	2.187485
C	-5.126150	-2.462608	2.348481
C	-4.624783	-1.001132	0.257616
C	-3.889307	-0.914290	-1.024418
C	-4.500124	-0.498201	-2.204611
C	-2.537065	-1.245462	-1.043562
C	-3.772942	-0.396265	-3.378901
C	-1.792294	-1.125699	-2.206804
C	-2.419774	-0.697721	-3.365138
C	-4.605381	2.164349	0.812848
C	-3.118867	1.956504	0.846621
C	-2.499944	1.358579	1.937734
C	-2.337310	2.271881	-0.260991
C	-0.378525	1.366388	0.794983
C	-1.146849	1.061539	1.915111
C	-0.979812	1.996509	-0.293277
C	1.736273	0.635668	-0.185000
C	5.172826	-0.060791	1.204608
C	3.737506	0.340197	1.288009
C	5.647355	-1.127093	1.958315
C	6.106779	0.628892	0.443743
C	6.968583	-1.517584	1.947158
C	7.441225	0.283506	0.408510
C	7.860993	-0.799809	1.164929
H	-4.555806	-3.158425	0.329619
H	-3.145221	-1.483702	2.503881
H	-3.062950	-3.293402	2.299699
H	-5.567379	-3.425142	2.571022
H	-5.634642	-1.620025	2.795754
H	-5.555615	-0.263687	-2.224320
H	-2.043479	-1.575441	-0.138309
H	-4.259172	-0.076830	-4.290501
H	-0.737613	-1.363089	-2.203123
H	-4.861656	3.089011	0.293822
H	-5.018931	2.215181	1.825073
H	-3.080335	1.108043	2.817261
H	-2.792965	2.748501	-1.120958
H	-0.685609	0.583247	2.770722
H	-0.404248	2.284400	-1.159946
H	1.412348	1.015058	1.772226
H	3.579249	-0.016159	-0.710646
H	7.291287	-2.364682	2.536778
H	8.136111	0.852003	-0.194196
H	8.902228	-1.089433	1.146443

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	1.731908
F2	C30	1.333981
F3	C31	1.336016
O4	C20	1.423063
O4	N7	1.389775
O5	C27	1.217983
O6	C29	1.216393
N7	C13	1.275999
N8	C24	1.404986
N8	H50	1.014209
N8	C27	1.345088
N9	H51	1.012832
N9	C29	1.361007
N9	C27	1.403040
C10	C11	1.511576
C10	C12	1.495754
C10	C13	1.479846
C10	H35	1.083580
C11	H36	1.082779
C11	H37	1.081887
C11	C12	1.489775
C12	H39	1.081001
C12	H38	1.081979
C13	C14	1.480567
C14	C15	1.392510
C14	C16	1.392336
C15	C17	1.384970
C15	H40	1.081410
C16	C18	1.386419
C16	H41	1.082588
C17	H42	1.081422
C17	C19	1.386409
C18	H43	1.081073
C18	C19	1.385148
C20	H44	1.090901
C20	C21	1.501354
C20	H45	1.094626
C21	C22	1.389643
C21	C23	1.391797
C22	H46	1.083139
C22	C25	1.385500
C23	H47	1.083666
C23	C26	1.385523
C24	C25	1.392100
C24	C26	1.393882
C25	H48	1.083317
C26	H49	1.079477
C28	C30	1.389335
C28	C29	1.492612
C28	C31	1.388109
C30	C32	1.377770
C31	C33	1.378869
C32	C34	1.386895
C32	H52	1.081372
C33	C34	1.386343
C33	H53	1.081346
C34	H54	1.080923

Solvation input


CPCM Dielectric	-0.05022932Eh
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	-2014.64739331	Eh
Nuclear Repulsion	3561.87932025	Eh
Electronic Energy	-5576.52671356	Eh
One Electron Energy	-9844.18619936	Eh
Two Electron Energy	4267.65948580	Eh
Potential Energy	-4022.28567557	Eh
Kinetic Energy	2007.63828226	Eh
Virial Ratio	2.00349122
Dispersion correction	-0.031671543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.70589	31.51047	2.80458
y	-4.53828	3.39018	-1.14810
z	14.90078	-13.89603	1.00475
μ [Debye]			8.11520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64739331	Eh
Final Single Point Energy	-2014.67906485
CPCM Dielectric	-0.05022932	Eh
Nuclear Repulsion	3561.87932025	Eh
Dispersion correction	-0.031671543	Eh

Report data

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