Teflubenzuron_CONF6_water

Title:	Teflubenzuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343371
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_CONF6_water
Cl	4.551464	-0.519868	-2.464326
Cl	4.548101	0.406243	2.810821
F	1.670899	-0.593468	-2.122219
F	5.691898	-0.017787	0.171431
F	-4.018547	-0.733457	-2.041129
F	-4.355354	0.545946	2.434835
O	-2.182413	-0.969570	1.185511
O	-0.076838	1.527966	-1.338349
N	0.192565	-0.137468	0.179023
N	-1.930125	0.611533	-0.437900
C	1.592404	-0.089160	0.172092
C	-4.137328	-0.087787	0.198333
C	2.307866	-0.313257	-0.994794
C	2.289555	0.137005	1.349862
C	3.690987	-0.269407	-1.008676
C	3.672752	0.144359	1.356534
C	-2.661451	-0.207213	0.368951
C	-0.543328	0.709551	-0.570478
C	4.368509	-0.044233	0.176577
C	-4.775328	-0.377566	-0.999117
C	-4.945614	0.251518	1.275048
C	-6.145756	-0.334218	-1.141689
C	-6.318662	0.317994	1.180021
C	-6.909505	0.018624	-0.039131
H	1.741094	0.304147	2.267164
H	-0.271624	-0.693547	0.889194
H	-2.434273	1.257889	-1.033326
H	-6.604862	-0.575862	-2.090508
H	-6.912352	0.598666	2.039145
H	-7.985832	0.060117	-0.130716

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	1.709406
Cl2	C16	1.717489
F3	C13	1.324890
F4	C19	1.323663
F5	C20	1.336101
F6	C21	1.334242
O7	C17	1.215498
O8	C18	1.215336
N9	C18	1.349345
N9	C11	1.400689
N9	H26	1.014415
N10	C18	1.396564
N10	H27	1.013150
N10	C17	1.362421
C11	C13	1.386985
C11	C14	1.387196
C12	C20	1.387409
C12	C17	1.490499
C12	C21	1.388441
C13	C15	1.383886
C14	C16	1.383233
C14	H25	1.081753
C15	C19	1.383678
C16	C19	1.382730
C20	C22	1.378506
C21	C23	1.377937
C22	C24	1.386883
C22	H28	1.081401
C23	C24	1.387462
C23	H29	1.081360
C24	H30	1.081013

Solvation input


CPCM Dielectric	-0.03628202Eh
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	-2117.02411641	Eh
Nuclear Repulsion	2263.53861499	Eh
Electronic Energy	-4380.56273140	Eh
One Electron Energy	-7415.73919407	Eh
Two Electron Energy	3035.17646267	Eh
Potential Energy	-4228.38755679	Eh
Kinetic Energy	2111.36344038	Eh
Virial Ratio	2.00268105
Dispersion correction	-0.013680269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.40247	29.02166	-3.38081
y	1.78773	-1.80260	-0.01487
z	2.78446	-2.14278	0.64168
μ [Debye]			8.74683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2117.02411641	Eh
Final Single Point Energy	-2117.03779668
CPCM Dielectric	-0.03628202	Eh
Nuclear Repulsion	2263.53861499	Eh
Dispersion correction	-0.013680269	Eh

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