Flucycloxuron_E_CONF79_gas

Title:	Flucycloxuron_E_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344071
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_CONF79_gas
Cl	-6.970621	-0.904982	-5.564735
F	5.966437	-1.994057	1.415616
F	6.772716	2.533336	2.222478
O	-4.226790	1.201686	-0.018155
O	2.700877	0.113054	-1.073699
O	4.249990	1.049212	2.656032
N	-4.180543	-0.002637	0.625093
N	2.112273	0.952100	0.976223
N	4.299245	0.313413	0.498989
C	-4.482675	-2.330397	0.551941
C	-3.113071	-2.972587	0.584863
C	-3.766506	-2.525831	1.848144
C	-4.619835	-0.982767	-0.056034
C	-5.198630	-0.920224	-1.416889
C	-4.820299	-1.874351	-2.359309
C	-6.146789	0.033856	-1.783122
C	-5.351673	-1.871171	-3.637761
C	-6.699591	0.035608	-3.051925
C	-6.292460	-0.913092	-3.976459
C	-3.464705	2.139763	0.708571
C	-2.000540	1.800009	0.753717
C	-1.254351	2.037177	1.899212
C	-1.349466	1.256395	-0.346809
C	0.744469	1.210570	0.831646
C	0.098275	1.754895	1.939946
C	0.003399	0.958758	-0.322426
C	2.959791	0.447076	0.056770
C	6.315919	0.283448	1.800441
C	4.852235	0.585573	1.713840
C	6.821238	-1.001866	1.670638
C	7.225241	1.290451	2.096324
C	8.163721	-1.291693	1.806884
C	8.576901	1.048307	2.233074
C	9.035665	-0.251812	2.087099
H	-5.311666	-2.997499	0.342339
H	-2.283444	-2.382892	0.215472
H	-3.043021	-4.032548	0.376423
H	-4.157134	-3.281672	2.516253
H	-3.373848	-1.646968	2.339198
H	-4.090060	-2.628144	-2.095758
H	-6.475380	0.775944	-1.070269
H	-5.038770	-2.609043	-4.363274
H	-7.442616	0.773214	-3.321542
H	-3.626467	3.085440	0.185358
H	-3.856814	2.252078	1.725587
H	-1.733209	2.443007	2.782505
H	-1.906227	1.048361	-1.252180
H	0.655878	1.948836	2.849032
H	0.470126	0.536281	-1.196752
H	2.520626	1.180952	1.875782
H	4.899061	-0.048626	-0.226945
H	8.511446	-2.309631	1.701325
H	9.251827	1.864016	2.450547
H	10.091353	-0.458110	2.195049

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	1.727017
F2	C30	1.334228
F3	C31	1.328705
O4	N7	1.366126
O4	C20	1.410281
O5	C27	1.206883
O6	C29	1.210531
N7	C13	1.271836
N8	C24	1.399499
N8	H50	1.014067
N8	C27	1.348603
N9	H51	1.008876
N9	C27	1.416884
N9	C29	1.362253
C10	H35	1.084520
C10	C12	1.493732
C10	C11	1.513046
C10	C13	1.484774
C11	H37	1.082530
C11	C12	1.490787
C11	H36	1.082807
C12	H39	1.080608
C12	H38	1.081783
C13	C14	1.480149
C14	C16	1.394059
C14	C15	1.393430
C15	C17	1.384488
C15	H40	1.082087
C16	H41	1.080197
C16	C18	1.383999
C17	H42	1.081079
C17	C19	1.384815
C18	C19	1.385839
C18	H43	1.081130
C20	H44	1.092805
C20	C21	1.503745
C20	H45	1.095758
C21	C23	1.389450
C21	C22	1.387518
C22	H46	1.083609
C22	C25	1.382367
C23	C26	1.385434
C23	H47	1.083032
C24	C25	1.393623
C24	C26	1.394445
C25	H48	1.083961
C26	H49	1.077389
C28	C30	1.387166
C28	C29	1.497047
C28	C31	1.388693
C30	C32	1.380153
C31	C33	1.379971
C32	H52	1.080858
C32	C34	1.385698
C33	H53	1.080833
C33	C34	1.386392
C34	H54	1.081059

Total SCF energy

	Value	Units
Total Energy	-2014.63085604	Eh
Nuclear Repulsion	3311.48161105	Eh
Electronic Energy	-5326.11246709	Eh
One Electron Energy	-9342.03983809	Eh
Two Electron Energy	4015.92737100	Eh
Potential Energy	-4022.34824815	Eh
Kinetic Energy	2007.71739211	Eh
Virial Ratio	2.00344344
Dispersion correction	-0.025574428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.62051	19.57761	1.95709
y	-5.40856	4.99022	-0.41834
z	11.59958	-10.76227	0.83731
μ [Debye]			5.51419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63085604	Eh
Final Single Point Energy	-2014.65643047
Nuclear Repulsion	3311.48161105	Eh
Dispersion correction	-0.025574428	Eh

Report data

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