Diflubenzuron_CONF1_water

Title:	Diflubenzuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344162
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9ClF2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Diflubenzuron_CONF1_water
Cl	-6.858424	0.402767	-0.185777
F	3.434630	2.338423	0.756058
F	3.403537	-2.014747	-0.962918
O	1.303437	1.175613	-0.671955
O	-0.529333	-2.088066	1.072006
N	-0.972764	-0.097918	0.038588
N	1.208069	-0.802453	0.449269
C	3.351006	0.157945	-0.092647
C	-2.370476	-0.064151	0.022148
C	1.864081	0.232661	-0.143713
C	4.090514	1.257949	0.331846
C	4.076078	-0.947159	-0.522924
C	-3.206817	-1.077664	0.487446
C	-2.946907	1.092089	-0.508885
C	-0.169958	-1.052702	0.542446
C	5.468231	1.264410	0.356576
C	5.453965	-0.978733	-0.537072
C	6.142731	0.136830	-0.087313
C	-4.584725	-0.926655	0.420522
C	-4.318694	1.242568	-0.575214
C	-5.136675	0.226219	-0.107409
H	-0.507325	0.711265	-0.362383
H	-2.814193	-1.990019	0.903165
H	-2.313239	1.891529	-0.873982
H	1.761766	-1.520805	0.899011
H	6.001501	2.133841	0.715772
H	5.974545	-1.855454	-0.896988
H	7.223622	0.128060	-0.082645
H	-5.218765	-1.722898	0.786330
H	-4.739349	2.148604	-0.989320

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	C21	1.732550
F2	C11	1.333253
F3	C12	1.336282
O4	C10	1.217588
O5	C15	1.217195
N6	C9	1.398216
N6	C15	1.345356
N6	H22	1.015967
N7	H25	1.012362
N7	C10	1.361411
N7	C15	1.403661
C8	C10	1.489677
C8	C11	1.391788
C8	C12	1.390008
C9	C14	1.396839
C9	C13	1.393979
C11	C16	1.377954
C12	C17	1.378321
C13	C19	1.387773
C13	H23	1.076739
C14	C20	1.381609
C14	H24	1.083483
C16	H26	1.081346
C16	C18	1.386876
C17	H27	1.081288
C17	C18	1.386060
C18	H28	1.080937
C19	H29	1.081585
C19	C21	1.382924
C20	H30	1.081358
C20	C21	1.385965

Solvation input


CPCM Dielectric	-0.03340551Eh
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	-1458.91973424	Eh
Nuclear Repulsion	1652.79310049	Eh
Electronic Energy	-3111.71283473	Eh
One Electron Energy	-5284.39390605	Eh
Two Electron Energy	2172.68107132	Eh
Potential Energy	-2913.27158641	Eh
Kinetic Energy	1454.35185217	Eh
Virial Ratio	2.00314084
Dispersion correction	-0.012282836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.91078	-4.59639	3.31439
y	-0.92863	1.20975	0.28112
z	0.57919	-0.61227	-0.03308
μ [Debye]			8.45518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.91973424	Eh
Final Single Point Energy	-1458.93201708
CPCM Dielectric	-0.03340551	Eh
Nuclear Repulsion	1652.79310049	Eh
Dispersion correction	-0.012282836	Eh

Report data

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