Hexaflumuron_CONF1_octanol

Title:	Hexaflumuron_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343600
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_octanol
Cl	-2.854373	-2.719208	0.079206
Cl	-3.206516	2.545511	-0.939920
F	-4.820910	1.216768	1.305977
F	-4.602927	-0.880349	1.708566
F	-6.633091	-1.454025	-0.056184
F	-6.867295	0.679979	-0.464830
F	5.780360	-1.887144	-1.489006
F	5.463877	1.443107	1.767843
O	-4.271259	-0.150662	-0.378765
O	1.800647	2.252033	-0.900880
O	3.492407	-1.318222	0.310452
N	1.277440	0.132149	-0.233172
N	3.484316	0.851638	-0.385318
C	-0.112626	0.142650	-0.290171
C	-2.906227	-0.051381	-0.313987
C	-0.740946	-1.084620	-0.076259
C	-0.886572	1.270931	-0.550366
C	-2.117004	-1.175577	-0.096014
C	-2.266933	1.155868	-0.557478
C	-4.989599	-0.003715	0.763471
C	5.573245	-0.213358	0.124938
C	2.121602	1.144450	-0.527690
C	4.086543	-0.295869	0.032646
C	-6.472850	-0.218050	0.462228
C	6.374813	-1.058000	-0.630214
C	6.217106	0.644466	1.005155
C	7.750127	-1.050324	-0.542801
C	7.589473	0.682509	1.133858
C	8.347788	-0.171423	0.347639
H	-0.149999	-1.974663	0.099101
H	-0.439553	2.231945	-0.742512
H	1.708111	-0.748361	0.037085
H	4.082811	1.625149	-0.651630
H	-7.086266	-0.112515	1.359189
H	8.339228	-1.716298	-1.157724
H	8.054025	1.361137	1.835567
H	9.425612	-0.153937	0.431641

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	1.719655
Cl2	C19	1.720519
F3	C20	1.346235
F4	C20	1.345811
F5	C24	1.349838
F6	C24	1.349622
F7	C25	1.333558
F8	C26	1.336740
O9	C15	1.370170
O9	C20	1.357317
O10	C22	1.212033
O11	C23	1.214652
N12	C22	1.350594
N12	H32	1.016767
N12	C14	1.391274
N13	H33	1.013626
N13	C22	1.401070
N13	C23	1.361669
C14	C17	1.392735
C14	C16	1.395255
C15	C19	1.387600
C15	C18	1.390756
C16	C18	1.379202
C16	H30	1.082657
C17	H31	1.077169
C17	C19	1.385167
C20	C24	1.528633
C21	C23	1.491847
C21	C25	1.387871
C21	C26	1.387516
C24	H34	1.091767
C25	C27	1.378111
C26	C28	1.378914
C27	H35	1.081060
C27	C29	1.386560
C28	H36	1.081083
C28	C29	1.386500
C29	H37	1.081234

Solvation input


CPCM Dielectric	-0.03370781Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2469.43813656	Eh
Nuclear Repulsion	3087.93146513	Eh
Electronic Energy	-5557.36960170	Eh
One Electron Energy	-9547.72418871	Eh
Two Electron Energy	3990.35458701	Eh
Potential Energy	-4932.01326535	Eh
Kinetic Energy	2462.57512879	Eh
Virial Ratio	2.00278692
Dispersion correction	-0.018045002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.45474	-37.81767	3.63707
y	1.54860	-1.66170	-0.11310
z	-0.29142	1.04520	0.75379
μ [Debye]			9.44552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.43813656	Eh
Final Single Point Energy	-2469.45618156
CPCM Dielectric	-0.03370781	Eh
Nuclear Repulsion	3087.93146513	Eh
Dispersion correction	-0.018045002	Eh

Report data

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