Teflubenzuron_CONF1_water

Title:	Teflubenzuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343373
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H6Cl2F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Teflubenzuron_CONF1_water
Cl	4.354563	-2.647562	-0.582304
Cl	4.769155	2.590153	0.431544
F	1.509822	-2.111378	-0.440667
F	5.714827	-0.105131	-0.099177
F	-4.046355	1.545187	-1.670000
F	-4.254275	-1.770857	1.610654
O	-2.052522	-1.261274	-0.299966
O	-0.236214	2.288927	0.776660
N	0.213117	0.175239	0.034842
N	-1.968765	0.920381	0.351137
C	1.604949	0.190729	0.020351
C	-4.100252	-0.109825	-0.022645
C	2.245359	-1.021028	-0.231637
C	2.403243	1.313618	0.220608
C	3.619811	-1.135226	-0.275694
C	3.783842	1.204394	0.179779
C	-2.614329	-0.221189	-0.013181
C	-0.597112	1.189398	0.408056
C	4.393837	-0.008121	-0.063654
C	-4.773197	0.761398	-0.867694
C	-4.877626	-0.931752	0.781791
C	-6.148915	0.829224	-0.921766
C	-6.254891	-0.891375	0.773203
C	-6.881534	-0.004071	-0.089651
H	1.963540	2.278932	0.405821
H	-0.249909	-0.695370	-0.213959
H	-2.537616	1.710665	0.631174
H	-6.635546	1.515559	-1.601042
H	-6.823723	-1.538347	1.426841
H	-7.961430	0.037873	-0.113981

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	C15	1.709102
Cl2	C16	1.718882
F3	C13	1.331755
F4	C19	1.325024
F5	C20	1.336533
F6	C21	1.334046
O7	C17	1.216408
O8	C18	1.214529
N9	C18	1.350658
N9	C11	1.391994
N9	H26	1.016983
N10	C18	1.398943
N10	H27	1.013193
N10	C17	1.361125
C11	C14	1.392213
C11	C13	1.393549
C12	C17	1.490120
C12	C21	1.388161
C12	C20	1.387801
C13	C15	1.379891
C14	H25	1.076789
C14	C16	1.385515
C15	C19	1.383634
C16	C19	1.378966
C20	C22	1.378450
C21	C23	1.377883
C22	C24	1.386913
C22	H28	1.081333
C23	C24	1.387266
C23	H29	1.081381
C24	H30	1.080984

Solvation input


CPCM Dielectric	-0.02983438Eh
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	-2117.02467967	Eh
Nuclear Repulsion	2259.38319873	Eh
Electronic Energy	-4376.40787840	Eh
One Electron Energy	-7407.00859475	Eh
Two Electron Energy	3030.60071635	Eh
Potential Energy	-4228.37408180	Eh
Kinetic Energy	2111.34940213	Eh
Virial Ratio	2.00268799
Dispersion correction	-0.013494640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.16038	28.59421	-3.56616
y	5.46709	-5.05466	0.41243
z	1.26019	-1.27706	-0.01686
μ [Debye]			9.12499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2117.02467967	Eh
Final Single Point Energy	-2117.03817431
CPCM Dielectric	-0.02983438	Eh
Nuclear Repulsion	2259.38319873	Eh
Dispersion correction	-0.013494640	Eh

Report data

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