Chlorfluazuron_CONF29_gas

Title:	Chlorfluazuron_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344200
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_CONF29_gas
Cl	-1.648174	0.739813	2.855580
Cl	-1.834032	2.327861	-2.243020
Cl	-5.730124	2.382718	0.754763
F	-7.189992	-2.759613	0.493096
F	-6.905102	-2.542882	-1.623713
F	-5.570098	-3.789874	-0.485273
F	7.438368	1.342485	-0.365832
F	5.770018	-2.883315	0.696724
O	-2.928237	1.711174	0.397178
O	3.084390	1.249435	-2.148457
O	4.587291	-0.273166	1.388154
N	2.541114	0.860386	0.042571
N	4.650953	0.353186	-0.801298
N	-3.202878	-0.497021	-0.143386
C	1.173557	1.133530	0.066241
C	-1.582511	1.516773	0.291325
C	0.520471	0.885007	1.273381
C	0.448330	1.608507	-1.023707
C	-0.842361	1.073119	1.376178
C	-0.919838	1.781068	-0.895101
C	-3.725577	0.653760	0.182293
C	-5.370853	-1.465129	-0.217303
C	-5.105368	0.846736	0.326184
C	6.554682	-0.750025	0.168770
C	-5.930662	-0.233271	0.120866
C	3.357023	0.867674	-1.037755
C	-3.996747	-1.540326	-0.341922
C	5.174331	-0.197807	0.332011
C	-6.256866	-2.645980	-0.458532
C	7.647576	0.043301	-0.146346
C	6.799970	-2.096348	0.406853
C	8.930828	-0.457208	-0.230680
C	8.064146	-2.642383	0.321641
C	9.125843	-1.808925	0.004807
H	1.070066	0.521590	2.132068
H	0.924789	1.823613	-1.965442
H	2.947939	0.494060	0.897762
H	-7.000224	-0.112482	0.231460
H	-3.500401	-2.465086	-0.606026
H	5.218005	0.356882	-1.636078
H	9.754523	0.200280	-0.470032
H	8.208893	-3.698308	0.501466
H	10.123229	-2.220787	-0.059628

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	1.717282
Cl2	C20	1.718028
Cl3	C23	1.712671
F4	C29	1.337622
F5	C29	1.337343
F6	C29	1.334488
F7	C30	1.334099
F8	C31	1.328211
O9	C21	1.341660
O9	C16	1.363809
O10	C26	1.205707
O11	C28	1.210675
N12	H37	1.015408
N12	C15	1.394769
N12	C26	1.353833
N13	H40	1.009168
N13	C26	1.412397
N13	C28	1.364517
N14	C21	1.305212
N14	C27	1.325945
C15	C18	1.392675
C15	C17	1.394802
C16	C20	1.384411
C16	C19	1.386202
C17	C19	1.379588
C17	H35	1.082345
C18	H36	1.077102
C18	C20	1.384991
C21	C23	1.400631
C22	C25	1.394711
C22	C27	1.381793
C22	C29	1.495867
C23	C25	1.374657
C24	C30	1.386752
C24	C28	1.495647
C24	C31	1.389041
C25	H38	1.082028
C27	H39	1.082262
C30	C32	1.379984
C31	C33	1.379694
C32	C34	1.385866
C32	H41	1.080765
C33	C34	1.386447
C33	H42	1.080864
C34	H43	1.081000

Total SCF energy

	Value	Units
Total Energy	-3037.56354652	Eh
Nuclear Repulsion	3886.17369745	Eh
Electronic Energy	-6923.73724397	Eh
One Electron Energy	-11915.68832384	Eh
Two Electron Energy	4991.95107987	Eh
Potential Energy	-6067.16470119	Eh
Kinetic Energy	3029.60115467	Eh
Virial Ratio	2.00262820
Dispersion correction	-0.022540253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.47070	-41.64287	2.82782
y	-2.20536	1.46221	-0.74315
z	-1.56607	1.63818	0.07211
μ [Debye]			7.43408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.56354652	Eh
Final Single Point Energy	-3037.58608677
Nuclear Repulsion	3886.17369745	Eh
Dispersion correction	-0.022540253	Eh

Report data

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