Chlorfluazuron_CONF12_water

Title:	Chlorfluazuron_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344177
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_CONF12_water
Cl	-1.893856	0.514917	2.773275
Cl	-1.467968	1.840432	-2.385674
Cl	-5.457604	2.662270	0.613201
F	-6.374507	-3.357911	-1.013691
F	-7.518957	-2.463294	0.573080
F	-7.749239	-1.757592	-1.441210
F	7.187790	1.848620	-0.716062
F	6.551444	-2.700008	0.140080
O	-2.828434	1.542106	0.197453
O	2.978533	-0.610640	2.283984
O	4.807876	0.284468	-1.309771
N	2.562291	0.231933	0.201519
N	4.697268	-0.444548	0.844479
N	-3.462278	-0.610737	-0.289514
C	1.198174	0.507199	0.268189
C	-1.521593	1.147848	0.201806
C	0.421785	0.367659	1.416627
C	0.607275	0.966660	-0.910580
C	-0.923975	0.684164	1.360446
C	-0.737273	1.275330	-0.934582
C	-3.787516	0.613878	0.025272
C	-5.765387	-1.192015	-0.335549
C	-5.110432	1.035218	0.192421
C	6.817713	-0.415388	-0.284541
C	-6.112041	0.113581	0.010009
C	3.344235	-0.287560	1.170973
C	-4.428383	-1.507154	-0.468508
C	5.348228	-0.164184	-0.316756
C	-6.846818	-2.198126	-0.554571
C	7.698979	0.630121	-0.528465
C	7.373876	-1.669354	-0.075753
C	9.065664	0.459371	-0.553860
C	8.734349	-1.892168	-0.103845
C	9.573302	-0.814618	-0.342707
H	0.840248	0.024166	2.346847
H	1.200788	1.079004	-1.809009
H	3.017965	0.438471	-0.683066
H	-7.146468	0.407765	0.135889
H	-4.100235	-2.504463	-0.728460
H	5.248588	-0.788334	1.621514
H	9.718178	1.302645	-0.733506
H	9.127047	-2.887282	0.054044
H	10.642832	-0.969893	-0.364433

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	1.722034
Cl2	C20	1.720152
Cl3	C23	1.716066
F4	C29	1.333780
F5	C29	1.339284
F6	C29	1.339613
F7	C30	1.334634
F8	C31	1.336123
O9	C16	1.365024
O9	C21	1.345768
O10	C26	1.215283
O11	C28	1.216284
N12	C26	1.349500
N12	C15	1.393209
N12	H37	1.016261
N13	C26	1.400693
N13	H40	1.012880
N13	C28	1.360448
N14	C27	1.330023
N14	C21	1.305585
C15	C18	1.396339
C15	C17	1.393256
C16	C19	1.383690
C16	C20	1.386646
C17	H35	1.076294
C17	C19	1.383619
C18	C20	1.379733
C18	H36	1.082614
C21	C23	1.398418
C22	C25	1.394331
C22	C27	1.380062
C22	C29	1.493226
C23	C25	1.373284
C24	C31	1.387566
C24	C28	1.491150
C24	C30	1.388963
C25	H38	1.082788
C27	H39	1.081611
C30	C32	1.377544
C31	C33	1.378884
C32	H41	1.081276
C32	C34	1.387563
C33	H42	1.081385
C33	C34	1.386366
C34	H43	1.080961

Solvation input


CPCM Dielectric	-0.04044854Eh
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	-3037.57917362	Eh
Nuclear Repulsion	3866.98948786	Eh
Electronic Energy	-6904.56866147	Eh
One Electron Energy	-11877.76877312	Eh
Two Electron Energy	4973.20011165	Eh
Potential Energy	-6067.11200073	Eh
Kinetic Energy	3029.53282712	Eh
Virial Ratio	2.00265597
Dispersion correction	-0.022433892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.03798	-42.38973	3.64825
y	-2.56915	2.10294	-0.46621
z	0.80769	-1.07947	-0.27178
μ [Debye]			9.37401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.57917362	Eh
Final Single Point Energy	-3037.60160751
CPCM Dielectric	-0.04044854	Eh
Nuclear Repulsion	3866.98948786	Eh
Dispersion correction	-0.022433892	Eh

Report data

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