Flucycloxuron_E_CONF136_gas

Title:	Flucycloxuron_E_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344149
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_CONF136_gas
Cl	-5.493424	-5.446893	-2.462444
F	5.676873	1.571396	-1.175470
F	6.492095	-0.322460	3.012498
O	-4.382807	0.069990	0.761589
O	2.266378	3.288237	1.242490
O	4.002051	-0.463445	1.448747
N	-4.204008	0.900654	-0.306019
N	1.781652	1.076113	1.602961
N	3.957958	1.803237	1.221626
C	-4.275098	1.210451	-2.639066
C	-4.942581	2.562462	-2.652378
C	-3.459944	2.471419	-2.598110
C	-4.369067	0.343474	-1.435644
C	-4.651932	-1.094023	-1.653141
C	-3.827858	-2.085196	-1.126026
C	-5.734898	-1.473593	-2.439553
C	-4.078136	-3.422309	-1.379611
C	-6.007105	-2.809485	-2.686065
C	-5.172519	-3.777369	-2.153368
C	-3.895541	0.704274	1.929224
C	-2.402363	0.843327	1.908503
C	-1.584329	-0.272263	2.053867
C	-1.795350	2.066143	1.668094
C	0.387952	1.073790	1.709643
C	-0.211813	-0.162840	1.957424
C	-0.418641	2.200580	1.574598
C	2.587182	2.130426	1.355074
C	6.031866	0.627906	0.932108
C	4.565581	0.584217	1.223058
C	6.536110	1.088906	-0.275404
C	6.945698	0.115383	1.843473
C	7.881504	1.055186	-0.580511
C	8.300823	0.075113	1.586576
C	8.757511	0.545797	0.365123
H	-4.268928	0.665411	-3.574430
H	-5.463442	2.849161	-1.748768
H	-5.412487	2.886679	-3.571697
H	-2.893229	2.723627	-3.484484
H	-2.968183	2.700022	-1.662568
H	-2.969792	-1.812321	-0.527256
H	-6.385484	-0.716732	-2.859628
H	-3.427302	-4.185911	-0.976917
H	-6.858489	-3.094089	-3.288319
H	-4.371820	1.681455	2.058582
H	-4.220766	0.059648	2.747933
H	-2.024094	-1.244445	2.243570
H	-2.411974	2.947172	1.539804
H	0.404413	-1.047106	2.073363
H	0.012130	3.169935	1.388091
H	2.242800	0.175591	1.676284
H	4.525584	2.619488	1.050840
H	8.229534	1.415735	-1.538123
H	8.979924	-0.318538	2.329606
H	9.815826	0.514911	0.146678

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	1.727952
F2	C30	1.334617
F3	C31	1.328187
O4	N7	1.364463
O4	C20	1.415315
O5	C27	1.206697
O6	C29	1.210825
N7	C13	1.270333
N8	C27	1.349779
N8	C24	1.397779
N8	H50	1.014383
N9	C27	1.415587
N9	H51	1.008778
N9	C29	1.362064
C10	C13	1.486171
C10	H35	1.082595
C10	C11	1.507861
C10	C12	1.502063
C11	H36	1.081667
C11	H37	1.082163
C11	C12	1.486421
C12	H38	1.081866
C12	H39	1.081354
C13	C14	1.481120
C14	C15	1.392613
C14	C16	1.391162
C15	H40	1.081325
C15	C17	1.383769
C16	C18	1.385450
C16	H41	1.082850
C17	H42	1.081127
C17	C19	1.386521
C18	H43	1.081001
C18	C19	1.384594
C20	H44	1.094741
C20	C21	1.499782
C20	H45	1.091604
C21	C22	1.390989
C21	C23	1.386196
C22	H46	1.083752
C22	C25	1.380244
C23	C26	1.386414
C23	H47	1.083003
C24	C26	1.392295
C24	C25	1.396555
C25	H48	1.084022
C26	H49	1.077032
C28	C29	1.495511
C28	C31	1.388652
C28	C30	1.387396
C30	C32	1.379968
C31	C33	1.379848
C32	H52	1.080806
C32	C34	1.386034
C33	C34	1.386382
C33	H53	1.080848
C34	H54	1.081066

Total SCF energy

	Value	Units
Total Energy	-2014.63006161	Eh
Nuclear Repulsion	3329.29643788	Eh
Electronic Energy	-5343.92649948	Eh
One Electron Energy	-9377.57522408	Eh
Two Electron Energy	4033.64872459	Eh
Potential Energy	-4022.37516790	Eh
Kinetic Energy	2007.74510629	Eh
Virial Ratio	2.00342920
Dispersion correction	-0.025570263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.46467	24.50242	2.03776
y	17.55502	-17.22678	0.32824
z	-4.38986	4.01746	-0.37240
μ [Debye]			5.33104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63006161	Eh
Final Single Point Energy	-2014.65563187
Nuclear Repulsion	3329.29643788	Eh
Dispersion correction	-0.025570263	Eh

Report data

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