Flucycloxuron_E_CONF282_gas

Title:	Flucycloxuron_E_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344125
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_CONF282_gas
Cl	-4.878845	-2.612018	-5.201795
F	6.306981	1.461508	3.103369
F	5.965479	-0.549999	-1.093888
O	-4.330820	1.423352	-0.337074
O	1.881593	0.130443	2.884808
O	4.348949	1.680135	-0.057973
N	-4.560360	0.622893	0.744003
N	1.860802	1.441980	1.006595
N	3.822393	0.465046	1.796101
C	-5.128989	-1.493820	1.550729
C	-6.059310	-2.668457	1.423354
C	-4.592717	-2.900155	1.534758
C	-4.851058	-0.573685	0.428264
C	-4.869635	-1.073442	-0.968279
C	-6.066644	-1.271981	-1.644726
C	-3.673216	-1.343222	-1.624777
C	-6.077650	-1.745994	-2.947397
C	-3.669949	-1.822325	-2.923569
C	-4.875832	-2.020547	-3.577990
C	-3.648987	2.593829	0.077732
C	-2.197717	2.333202	0.359490
C	-1.236473	2.496133	-0.630879
C	-1.780515	1.863873	1.599216
C	0.496319	1.715082	0.852682
C	0.091430	2.197010	-0.391488
C	-0.455087	1.554511	1.857841
C	2.430257	0.666075	1.953327
C	6.087857	0.480174	0.995926
C	4.674044	0.948751	0.850168
C	6.870075	0.786570	2.099279
C	6.698809	-0.220282	-0.035934
C	8.199899	0.428505	2.190826
C	8.021572	-0.608695	0.017329
C	8.766173	-0.271788	1.137461
H	-5.122342	-0.990973	2.510171
H	-6.526876	-2.862793	0.467526
H	-6.688456	-2.888782	2.275475
H	-4.189397	-3.287868	2.460487
H	-4.067834	-3.232497	0.648249
H	-7.005437	-1.044449	-1.155929
H	-2.732686	-1.175429	-1.115726
H	-7.013163	-1.894587	-3.468465
H	-2.736526	-2.033447	-3.426574
H	-3.759380	3.293291	-0.752611
H	-4.145894	3.024666	0.952269
H	-1.525969	2.858707	-1.609998
H	-2.509996	1.726798	2.387219
H	0.820656	2.329769	-1.182399
H	-0.173395	1.191247	2.832366
H	2.479339	1.787303	0.281166
H	4.195393	-0.148703	2.504656
H	8.775352	0.698504	3.065058
H	8.455689	-1.162178	-0.803300
H	9.805874	-0.563207	1.191041

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	1.728175
F2	C30	1.334471
F3	C31	1.328816
O4	C20	1.416678
O4	N7	1.364606
O5	C27	1.206479
O6	C29	1.210508
N7	C13	1.271218
N8	C24	1.400031
N8	H50	1.013944
N8	C27	1.350040
N9	H51	1.008894
N9	C27	1.415336
N9	C29	1.361642
C10	C12	1.505198
C10	C11	1.503826
C10	C13	1.477776
C10	H35	1.083249
C11	H36	1.081662
C11	C12	1.488956
C11	H37	1.081886
C12	H39	1.082521
C12	H38	1.081648
C13	C14	1.483386
C14	C16	1.391111
C14	C15	1.389183
C15	H40	1.082601
C15	C17	1.386276
C16	H41	1.082536
C16	C18	1.384345
C17	C19	1.384700
C17	H42	1.081100
C18	C19	1.386258
C18	H43	1.081141
C20	H45	1.094236
C20	C21	1.501166
C20	H44	1.091285
C21	C23	1.389693
C21	C22	1.389736
C22	H46	1.083486
C22	C25	1.382067
C23	C26	1.385406
C23	H47	1.082534
C24	C26	1.393306
C24	C25	1.394327
C25	H48	1.083945
C26	H49	1.077502
C28	C30	1.386770
C28	C31	1.388753
C28	C29	1.496555
C30	C32	1.380226
C31	C33	1.379639
C32	H52	1.080892
C32	C34	1.385877
C33	C34	1.386590
C33	H53	1.080848
C34	H54	1.081099

Total SCF energy

	Value	Units
Total Energy	-2014.62975250	Eh
Nuclear Repulsion	3336.55972929	Eh
Electronic Energy	-5351.18948179	Eh
One Electron Energy	-9392.12541857	Eh
Two Electron Energy	4040.93593678	Eh
Potential Energy	-4022.36983306	Eh
Kinetic Energy	2007.74008056	Eh
Virial Ratio	2.00343156
Dispersion correction	-0.025840373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.99679	28.81142	1.81464
y	-1.64180	1.11666	-0.52514
z	12.68574	-12.24758	0.43817
μ [Debye]			4.92917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6297525	Eh
Final Single Point Energy	-2014.65559287
Nuclear Repulsion	3336.55972929	Eh
Dispersion correction	-0.025840373	Eh

Report data

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