Chlorfluazuron_CONF9_gas

Title:	Chlorfluazuron_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344196
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_CONF9_gas
Cl	-1.843782	-0.011385	3.125341
Cl	-1.553894	2.040325	-1.799460
Cl	-5.504399	2.474028	1.061803
F	-7.154283	-1.500250	-2.540321
F	-6.302713	-3.200088	-1.528781
F	-7.836881	-2.022525	-0.573968
F	6.436273	-1.508062	-2.326211
F	7.235634	0.812124	1.651020
O	-2.847502	1.369784	0.756924
O	3.087400	-0.856864	2.429111
O	4.711486	0.481688	-1.126279
N	2.553816	0.168236	0.451092
N	4.723540	-0.526998	0.915717
N	-3.428348	-0.593142	-0.272334
C	1.187971	0.407461	0.588934
C	-1.538036	1.003542	0.672680
C	0.442953	0.086479	1.720661
C	0.561814	1.013716	-0.499972
C	-0.909516	0.383818	1.739366
C	-0.786760	1.299716	-0.454006
C	-3.779380	0.546677	0.258095
C	-5.707208	-1.067759	-0.749089
C	-5.111324	0.972471	0.337842
C	6.775364	-0.339501	-0.331852
C	-6.081388	0.148145	-0.178555
C	3.381778	-0.421718	1.343784
C	-4.363879	-1.391700	-0.768832
C	5.308173	-0.074815	-0.231211
C	-6.749377	-1.955577	-1.349141
C	7.287246	-1.016195	-1.433254
C	7.693471	0.143647	0.590630
C	8.640189	-1.219984	-1.610433
C	9.054802	-0.028024	0.447146
C	9.517627	-0.716174	-0.662768
H	0.894533	-0.390473	2.574378
H	1.124311	1.261891	-1.390697
H	2.986520	0.472564	-0.415874
H	-7.118689	0.451620	-0.130075
H	-4.011315	-2.323535	-1.192075
H	5.301919	-0.996611	1.596125
H	8.994567	-1.761620	-2.476056
H	9.731805	0.375356	1.186841
H	10.580931	-0.862382	-0.791801

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	1.717546
Cl2	C20	1.716754
Cl3	C23	1.712688
F4	C29	1.337977
F5	C29	1.334386
F6	C29	1.337176
F7	C30	1.327953
F8	C31	1.334505
O9	C16	1.362326
O9	C21	1.339676
O10	C26	1.205796
O11	C28	1.211147
N12	C15	1.393471
N12	H37	1.015617
N12	C26	1.352947
N13	H40	1.008967
N13	C26	1.412321
N13	C28	1.364445
N14	C27	1.326433
N14	C21	1.305284
C15	C18	1.394752
C15	C17	1.392439
C16	C19	1.384527
C16	C20	1.386202
C17	H35	1.077145
C17	C19	1.384894
C18	C20	1.379333
C18	H36	1.082305
C21	C23	1.400619
C22	C25	1.394253
C22	C27	1.381977
C22	C29	1.494791
C23	C25	1.373755
C24	C28	1.494268
C24	C31	1.388281
C24	C30	1.390332
C25	H38	1.081869
C27	H39	1.082475
C30	C32	1.379629
C31	C33	1.379594
C32	C34	1.386287
C32	H41	1.080859
C33	H42	1.080832
C33	C34	1.385520
C34	H43	1.081037

Total SCF energy

	Value	Units
Total Energy	-3037.56435672	Eh
Nuclear Repulsion	3870.53643976	Eh
Electronic Energy	-6908.10079648	Eh
One Electron Energy	-11884.44541473	Eh
Two Electron Energy	4976.34461824	Eh
Potential Energy	-6067.17836001	Eh
Kinetic Energy	3029.61400329	Eh
Virial Ratio	2.00262421
Dispersion correction	-0.022446659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.82832	-42.83946	2.98886
y	-2.70325	2.43619	-0.26706
z	0.79116	-1.15764	-0.36649
μ [Debye]			7.68401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.56435672	Eh
Final Single Point Energy	-3037.58680338
Nuclear Repulsion	3870.53643976	Eh
Dispersion correction	-0.022446659	Eh

Report data

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