Flucycloxuron_Z_CONF573_gas

Title:	Flucycloxuron_Z_CONF573_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343812
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_CONF573_gas
Cl	10.998767	0.432634	0.307470
F	-7.949051	1.095357	-1.467163
F	-6.875587	-1.074994	2.524403
O	3.049135	0.365402	-0.290063
O	-3.892904	-1.015464	-2.346884
O	-5.248604	0.959654	1.032159
N	4.393591	0.484529	-0.398041
N	-3.196276	0.355824	-0.647977
N	-5.405479	-0.365835	-0.814172
C	4.375294	-0.830266	1.654827
C	3.526173	-2.030488	1.370087
C	4.835956	-2.198542	2.065857
C	5.034875	-0.101651	0.536143
C	6.505652	0.011827	0.474692
C	7.151779	0.351305	-0.715996
C	7.286277	-0.190487	1.610468
C	8.525861	0.481715	-0.771826
C	8.665224	-0.058046	1.568773
C	9.279525	0.275658	0.374641
C	2.417776	1.032324	-1.372775
C	0.940229	0.853654	-1.214151
C	0.262454	1.431013	-0.144200
C	0.206112	0.095296	-2.112492
C	-1.826962	0.485493	-0.900811
C	-1.096543	1.251344	0.011579
C	-1.161791	-0.091964	-1.978646
C	-4.094085	-0.372347	-1.346012
C	-7.359671	0.023375	0.522098
C	-5.901696	0.267244	0.284635
C	-8.337445	0.478284	-0.349790
C	-7.790927	-0.607330	1.681398
C	-9.686042	0.324446	-0.100514
C	-9.128413	-0.791564	1.966903
C	-10.069715	-0.315680	1.067038
H	4.017085	-0.183638	2.451185
H	3.450636	-2.364451	0.344235
H	2.610864	-2.143284	1.935141
H	4.840789	-2.437399	3.121587
H	5.649366	-2.647474	1.509567
H	6.565483	0.512714	-1.609818
H	6.817762	-0.449927	2.550015
H	9.012162	0.738795	-1.702709
H	9.255524	-0.213626	2.461063
H	2.690049	2.093267	-1.363278
H	2.755032	0.615351	-2.327082
H	0.801992	2.027451	0.581014
H	0.708881	-0.370976	-2.951250
H	-1.600935	1.709132	0.854849
H	-1.691748	-0.685761	-2.704093
H	-3.552068	0.826324	0.177077
H	-6.034356	-0.936438	-1.359046
H	-10.413997	0.702572	-0.804218
H	-9.421937	-1.297612	2.875788
H	-11.121503	-0.447779	1.279240

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	1.727700
F2	C30	1.334223
F3	C31	1.329366
O4	N7	1.354036
O4	C20	1.419741
O5	C27	1.206573
O6	C29	1.210270
N7	C13	1.275755
N8	C24	1.398485
N8	H50	1.014235
N8	C27	1.350388
N9	H51	1.008941
N9	C27	1.415150
N9	C29	1.361763
C10	H35	1.086567
C10	C12	1.501111
C10	C11	1.497537
C10	C13	1.489087
C11	H36	1.081485
C11	H37	1.081573
C11	C12	1.492605
C12	H38	1.082424
C12	H39	1.082882
C13	C14	1.476428
C14	C15	1.396590
C14	C16	1.392944
C15	C17	1.381385
C15	H40	1.081071
C16	C18	1.385920
C16	H41	1.081464
C17	C19	1.387392
C17	H42	1.081259
C18	H43	1.081129
C18	C19	1.383718
C20	H45	1.094673
C20	H44	1.095364
C20	C21	1.496740
C21	C22	1.391947
C21	C23	1.386020
C22	H46	1.082947
C22	C25	1.379645
C23	C26	1.387134
C23	H47	1.083375
C24	C25	1.397317
C24	C26	1.391990
C25	H48	1.084014
C26	H49	1.076904
C28	C29	1.497181
C28	C30	1.386785
C28	C31	1.388433
C30	C32	1.380043
C31	C33	1.379972
C32	H52	1.080785
C32	C34	1.385693
C33	H53	1.080885
C33	C34	1.386460
C34	H54	1.081082

Total SCF energy

	Value	Units
Total Energy	-2014.63107977	Eh
Nuclear Repulsion	3187.56056338	Eh
Electronic Energy	-5202.19164315	Eh
One Electron Energy	-9093.88319222	Eh
Two Electron Energy	3891.69154907	Eh
Potential Energy	-4022.34938466	Eh
Kinetic Energy	2007.71830488	Eh
Virial Ratio	2.00344310
Dispersion correction	-0.024115158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.31195	-15.96222	-2.65027
y	-5.87278	5.52447	-0.34831
z	2.43870	-1.68083	0.75787
μ [Debye]			7.06218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63107977	Eh
Final Single Point Energy	-2014.65519493
Nuclear Repulsion	3187.56056338	Eh
Dispersion correction	-0.024115158	Eh

Report data

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