Chlorfluazuron_CONF2_gas

Title:	Chlorfluazuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344204
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H9Cl3F5N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Chlorfluazuron_CONF2_gas
Cl	-1.628604	-0.454219	2.669885
Cl	-1.750503	2.487828	-1.790559
Cl	-5.443221	2.347110	1.386676
F	-7.597086	-2.489678	0.205847
F	-7.748334	-1.537342	-1.710021
F	-6.409980	-3.202788	-1.447034
F	6.675029	-0.969189	-2.247499
F	7.062817	-0.284110	2.361676
O	-2.829621	1.346033	0.671416
O	3.240580	1.823982	-1.615449
O	4.663199	-1.090144	0.945242
N	2.570367	0.311284	-0.032406
N	4.810323	0.546728	-0.629586
N	-3.489360	-0.597026	-0.347781
C	1.203193	0.574855	0.059430
C	-1.527634	1.022509	0.434742
C	0.535705	0.007754	1.144698
C	0.493894	1.346196	-0.857341
C	-0.814886	0.230419	1.321823
C	-0.861572	1.548795	-0.659686
C	-3.795117	0.506611	0.276797
C	-5.794356	-1.161985	-0.466392
C	-5.114226	0.877134	0.572138
C	6.802376	-0.617317	0.060921
C	-6.120485	0.023364	0.192673
C	3.471270	0.955399	-0.811516
C	-4.460912	-1.422685	-0.716139
C	5.323937	-0.426437	0.177702
C	-6.885465	-2.104549	-0.859891
C	7.423735	-0.920551	-1.143617
C	7.611498	-0.588433	1.192188
C	8.774136	-1.184009	-1.243290
C	8.968571	-0.832503	1.135755
C	9.540065	-1.134786	-0.089965
H	1.069630	-0.600381	1.863303
H	0.976432	1.786745	-1.713558
H	2.951493	-0.377186	0.608815
H	-7.148617	0.279513	0.413085
H	-4.144883	-2.322945	-1.226707
H	5.443140	1.064725	-1.220379
H	9.208732	-1.426733	-2.202628
H	9.560927	-0.786899	2.038624
H	10.600853	-1.334911	-0.147233

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	1.717014
Cl2	C20	1.717805
Cl3	C23	1.712466
F4	C29	1.338105
F5	C29	1.337530
F6	C29	1.333024
F7	C30	1.334722
F8	C31	1.327164
O9	C16	1.362297
O9	C21	1.338856
O10	C26	1.205804
O11	C28	1.210867
N12	C15	1.395374
N12	C26	1.354076
N12	H37	1.015092
N13	C26	1.411798
N13	H40	1.008868
N13	C28	1.364758
N14	C27	1.327145
N14	C21	1.304454
C15	C18	1.392315
C15	C17	1.394615
C16	C19	1.386481
C16	C20	1.385059
C17	C19	1.380235
C17	H35	1.082265
C18	H36	1.077049
C18	C20	1.384703
C21	C23	1.401628
C22	C25	1.394912
C22	C27	1.381452
C22	C29	1.494586
C23	C25	1.373126
C24	C30	1.388866
C24	C28	1.495278
C24	C31	1.391143
C25	H38	1.082243
C27	H39	1.082138
C30	C32	1.379466
C31	C33	1.380001
C32	C34	1.385362
C32	H41	1.080795
C33	C34	1.385774
C33	H42	1.080804
C34	H43	1.081018

Total SCF energy

	Value	Units
Total Energy	-3037.56401850	Eh
Nuclear Repulsion	3865.47879770	Eh
Electronic Energy	-6903.04281621	Eh
One Electron Energy	-11874.33549049	Eh
Two Electron Energy	4971.29267428	Eh
Potential Energy	-6067.16669866	Eh
Kinetic Energy	3029.60268015	Eh
Virial Ratio	2.00262785
Dispersion correction	-0.022408111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.12015	-43.12147	2.99868
y	-1.47948	1.04475	-0.43473
z	-1.90486	1.96937	0.06452
μ [Debye]			7.70346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.5640185	Eh
Final Single Point Energy	-3037.58642661
Nuclear Repulsion	3865.4787977	Eh
Dispersion correction	-0.022408111	Eh

Report data

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