Flucycloxuron_E_CONF373_gas

Title:	Flucycloxuron_E_CONF373_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344084
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_CONF373_gas
Cl	-2.079552	-0.330976	-5.077941
F	5.706539	1.798210	0.641061
F	4.574479	-2.549323	1.875526
O	-5.101844	1.346509	0.252788
O	1.334085	0.822930	-1.126725
O	3.174772	0.178294	2.530594
N	-5.149085	0.159350	0.952549
N	1.014834	1.094555	1.121008
N	3.031093	0.302007	0.257708
C	-4.781762	-2.147698	0.931390
C	-5.014510	-3.398625	0.127353
C	-3.685707	-3.164108	0.754369
C	-4.699412	-0.823816	0.282051
C	-4.072407	-0.702777	-1.058441
C	-4.812176	-0.841718	-2.225780
C	-2.709380	-0.445106	-1.148482
C	-4.202034	-0.731616	-3.465286
C	-2.086441	-0.326056	-2.380130
C	-2.841787	-0.473962	-3.532061
C	-4.538400	2.350760	1.074757
C	-3.051346	2.161278	1.168889
C	-2.490057	1.392607	2.180839
C	-2.219428	2.616861	0.153271
C	-0.332986	1.488405	1.112494
C	-1.147620	1.053856	2.153977
C	-0.872380	2.302234	0.120001
C	1.716839	0.759119	0.016700
C	5.098317	-0.364726	1.255995
C	3.673987	0.064534	1.435625
C	6.078326	0.540279	0.881553
C	5.501523	-1.663677	1.521637
C	7.406395	0.186588	0.757400
C	6.816959	-2.064846	1.406402
C	7.762837	-1.126522	1.022901
H	-5.250271	-2.108460	1.907221
H	-5.083805	-3.311659	-0.949100
H	-5.671886	-4.143018	0.556082
H	-3.408281	-3.743492	1.624740
H	-2.858069	-2.916733	0.102671
H	-5.876901	-1.029384	-2.171975
H	-2.122026	-0.323974	-0.247226
H	-4.781082	-0.838916	-4.371955
H	-1.028151	-0.108150	-2.431490
H	-4.785007	3.296004	0.588216
H	-5.006024	2.341013	2.065056
H	-3.115008	1.019274	2.982327
H	-2.634182	3.214093	-0.649539
H	-0.736056	0.424052	2.933798
H	-0.258455	2.670543	-0.686991
H	1.441319	0.884756	2.015647
H	3.531345	0.114465	-0.598303
H	8.140420	0.924258	0.465342
H	7.090367	-3.089947	1.612704
H	8.797869	-1.424438	0.929900

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	1.729506
F2	C30	1.333586
F3	C31	1.330044
O4	N7	1.378856
O4	C20	1.414787
O5	C27	1.207474
O6	C29	1.208766
N7	C13	1.272159
N8	C24	1.404211
N8	H50	1.013057
N8	C27	1.350861
N9	C27	1.412197
N9	H51	1.009049
N9	C29	1.362789
C10	C11	1.505146
C10	C13	1.476850
C10	H35	1.083183
C10	C12	1.505245
C11	H37	1.081699
C11	C12	1.487906
C11	H36	1.082181
C12	H38	1.081756
C12	H39	1.082076
C13	C14	1.484825
C14	C16	1.390088
C14	C15	1.388972
C15	H40	1.082475
C15	C17	1.385919
C16	C18	1.385346
C16	H41	1.082553
C17	H42	1.081138
C17	C19	1.386043
C18	H43	1.081711
C18	C19	1.385413
C20	H44	1.091340
C20	H45	1.095198
C20	C21	1.502030
C21	C22	1.389224
C21	C23	1.389649
C22	H46	1.082739
C22	C25	1.384778
C23	H47	1.083149
C23	C26	1.383703
C24	C25	1.391815
C24	C26	1.392231
C25	H48	1.083586
C26	H49	1.078792
C28	C31	1.385790
C28	C29	1.498415
C28	C30	1.385517
C30	C32	1.379956
C31	C33	1.380068
C32	C34	1.386290
C32	H52	1.080855
C33	H53	1.080807
C33	C34	1.386438
C34	H54	1.081062

Total SCF energy

	Value	Units
Total Energy	-2014.62599367	Eh
Nuclear Repulsion	3531.00679315	Eh
Electronic Energy	-5545.63278681	Eh
One Electron Energy	-9781.05360755	Eh
Two Electron Energy	4235.42082074	Eh
Potential Energy	-4022.37464886	Eh
Kinetic Energy	2007.74865520	Eh
Virial Ratio	2.00342540
Dispersion correction	-0.030605177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.56990	29.56525	1.99535
y	-5.97131	5.19494	-0.77637
z	10.25819	-9.71503	0.54316
μ [Debye]			5.61455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62599367	Eh
Final Single Point Energy	-2014.65659884
Nuclear Repulsion	3531.00679315	Eh
Dispersion correction	-0.030605177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License