Hexaflumuron_CONF1_water

Title:	Hexaflumuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343595
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H8Cl2F6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Hexaflumuron_CONF1_water
Cl	-2.882018	-2.708962	0.076358
Cl	-3.190813	2.555369	-0.951366
F	-4.826244	1.256758	1.284101
F	-4.566646	-0.828846	1.721356
F	-6.610407	-1.459515	-0.020330
F	-6.894645	0.668413	-0.428384
F	5.797463	-1.843534	-1.522505
F	5.442526	1.407878	1.805598
O	-4.278721	-0.132966	-0.384553
O	1.802816	2.213300	-0.962727
O	3.500258	-1.334463	0.313032
N	1.275077	0.109796	-0.247464
N	3.484863	0.825659	-0.412580
C	-0.115928	0.128018	-0.306934
C	-2.910552	-0.044006	-0.325858
C	-0.752684	-1.094349	-0.090426
C	-0.881713	1.261531	-0.565995
C	-2.129518	-1.173730	-0.106975
C	-2.262618	1.157383	-0.571356
C	-4.984727	0.024056	0.769722
C	5.575106	-0.215273	0.132905
C	2.122710	1.110858	-0.564755
C	4.090515	-0.309129	0.030696
C	-6.468162	-0.219733	0.494569
C	6.385777	-1.033009	-0.641066
C	6.206779	0.629044	1.034043
C	7.760382	-1.016684	-0.548386
C	7.578007	0.674223	1.170316
C	8.346436	-0.155559	0.367564
H	-0.167859	-1.988301	0.085947
H	-0.430813	2.220450	-0.756476
H	1.699093	-0.768896	0.037480
H	4.082126	1.604365	-0.665599
H	-7.067788	-0.124918	1.401124
H	8.358345	-1.661117	-1.177697
H	8.034725	1.340284	1.889062
H	9.423399	-0.131724	0.457104

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	C18	1.719536
Cl2	C19	1.720558
F3	C20	1.345086
F4	C20	1.344560
F5	C24	1.349968
F6	C24	1.350012
F7	C25	1.334166
F8	C26	1.336399
O9	C15	1.372314
O9	C20	1.362149
O10	C22	1.214945
O11	C23	1.216317
N12	C22	1.349548
N12	H32	1.016407
N12	C14	1.392395
N13	H33	1.013472
N13	C22	1.399984
N13	C23	1.360534
C14	C17	1.392261
C14	C16	1.395176
C15	C19	1.386875
C15	C18	1.390755
C16	C18	1.379220
C16	H30	1.082718
C17	H31	1.076624
C17	C19	1.384837
C20	C24	1.528307
C21	C23	1.491062
C21	C25	1.387412
C21	C26	1.387059
C24	H34	1.091047
C25	C27	1.377823
C26	C28	1.378723
C27	H35	1.081150
C27	C29	1.387069
C28	H36	1.081122
C28	C29	1.386879
C29	H37	1.080942

Solvation input


CPCM Dielectric	-0.04003077Eh
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	-2469.42689166	Eh
Nuclear Repulsion	3088.08654838	Eh
Electronic Energy	-5557.51344003	Eh
One Electron Energy	-9548.06984258	Eh
Two Electron Energy	3990.55640255	Eh
Potential Energy	-4931.98957826	Eh
Kinetic Energy	2462.56268660	Eh
Virial Ratio	2.00278742
Dispersion correction	-0.018049156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.44767	-37.75065	3.69702
y	1.42469	-1.55541	-0.13072
z	-0.28072	1.14492	0.86420
μ [Debye]			9.65612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.42689166	Eh
Final Single Point Energy	-2469.44494081
CPCM Dielectric	-0.04003077	Eh
Nuclear Repulsion	3088.08654838	Eh
Dispersion correction	-0.018049156	Eh

Report data

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