Chlorfluazuron_CONF22_water

Title:	Chlorfluazuron_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344172
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_CONF22_water
Cl	-1.796774	1.018641	3.105840
Cl	-1.661986	1.702288	-2.191902
Cl	-5.623157	2.572387	0.302887
F	-7.604180	-2.366373	-0.304088
F	-6.729616	-2.295360	-2.263446
F	-5.920358	-3.620957	-0.777119
F	7.380864	1.159420	0.935456
F	5.966781	-2.354412	-1.799105
O	-2.905409	1.615156	0.469945
O	3.164635	0.279542	2.538085
O	4.566024	0.103934	-1.339616
N	2.551632	0.632511	0.364961
N	4.706760	-0.033810	0.929653
N	-3.305165	-0.593036	-0.018376
C	1.186838	0.884153	0.477820
C	-1.566996	1.346178	0.463090
C	0.472562	0.859180	1.673126
C	0.521504	1.157522	-0.718927
C	-0.894492	1.079561	1.641662
C	-0.838155	1.380871	-0.717007
C	-3.756676	0.620186	0.155741
C	-5.510948	-1.322652	-0.516202
C	-5.106535	0.957839	0.032594
C	6.622448	-0.588710	-0.414894
C	-5.994686	-0.031195	-0.315337
C	3.414469	0.304982	1.348625
C	-4.159732	-1.554661	-0.350201
C	5.208415	-0.130221	-0.332831
C	-6.439452	-2.404952	-0.959909
C	7.670117	0.079268	0.203758
C	6.953127	-1.691640	-1.192839
C	8.984518	-0.314912	0.073568
C	8.249601	-2.134777	-1.337525
C	9.261522	-1.432432	-0.699308
H	0.950239	0.658945	2.617126
H	1.070124	1.182570	-1.651650
H	2.923816	0.608465	-0.581093
H	-7.044726	0.204859	-0.429724
H	-3.728852	-2.537686	-0.485063
H	5.311481	-0.295256	1.698812
H	9.772503	0.240463	0.563085
H	8.463486	-3.008640	-1.937348
H	10.285319	-1.761685	-0.808365

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	1.720942
Cl2	C20	1.719687
Cl3	C23	1.716602
F4	C29	1.337229
F5	C29	1.339931
F6	C29	1.334743
F7	C30	1.336330
F8	C31	1.334055
O9	C21	1.346605
O9	C16	1.365191
O10	C26	1.215681
O11	C28	1.217009
N12	C15	1.392381
N12	H37	1.016916
N12	C26	1.348836
N13	C26	1.400119
N13	C28	1.361917
N13	H40	1.012742
N14	C21	1.306172
N14	C27	1.328576
C15	C17	1.392685
C15	C18	1.396282
C16	C19	1.382888
C16	C20	1.387459
C17	H35	1.076757
C17	C19	1.385061
C18	C20	1.377883
C18	H36	1.082397
C21	C23	1.396887
C22	C29	1.493442
C22	C27	1.381003
C22	C25	1.393632
C23	C25	1.374066
C24	C28	1.488770
C24	C31	1.389605
C24	C30	1.387997
C25	H38	1.082308
C27	H39	1.081750
C30	C32	1.378397
C31	C33	1.377733
C32	C34	1.386694
C32	H41	1.081198
C33	C34	1.387297
C33	H42	1.081282
C34	H43	1.080954

Solvation input


CPCM Dielectric	-0.04053995Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3037.57879374	Eh
Nuclear Repulsion	3880.33399580	Eh
Electronic Energy	-6917.91278953	Eh
One Electron Energy	-11904.45784216	Eh
Two Electron Energy	4986.54505262	Eh
Potential Energy	-6067.13043902	Eh
Kinetic Energy	3029.55164528	Eh
Virial Ratio	2.00264962
Dispersion correction	-0.022484675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.95396	-41.38863	3.56533
y	-2.71075	1.83802	-0.87272
z	1.34291	-1.93843	-0.59552
μ [Debye]			9.45188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.57879374	Eh
Final Single Point Energy	-3037.60127841
CPCM Dielectric	-0.04053995	Eh
Nuclear Repulsion	3880.3339958	Eh
Dispersion correction	-0.022484675	Eh

Report data

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