pentoxazone_CONF2_water

Title:	pentoxazone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362902
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClFNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
pentoxazone_CONF2_water
Cl	3.530032	-2.692253	0.243038
F	-1.442702	-2.577087	0.980474
O	3.113493	0.035457	-0.487167
O	-3.235408	1.467863	0.868156
O	-2.801995	-1.211569	-1.308877
O	-1.218048	1.698048	1.809948
N	-1.676386	0.049717	0.251796
C	3.128796	1.412323	-0.896888
C	4.547722	1.706593	-1.370448
C	2.893684	2.368327	0.292320
C	5.277453	2.172665	-0.115521
C	4.237763	3.072259	0.548199
C	1.956601	-0.540283	-0.146929
C	0.716264	0.087953	-0.158075
C	-0.427144	-0.600434	0.224897
C	2.007741	-1.887730	0.233812
C	-0.339427	-1.926634	0.601250
C	0.872588	-2.584781	0.598950
C	-2.786185	-0.321625	-0.494157
C	-3.826264	0.611958	-0.059767
C	-1.956855	1.131520	1.057501
C	-5.114521	0.725651	-0.393658
C	-5.991130	1.777110	0.198583
C	-5.779883	-0.186811	-1.367124
H	2.397953	1.544560	-1.699579
H	4.503643	2.526563	-2.091334
H	5.003431	0.855130	-1.877684
H	2.575215	1.809300	1.174240
H	2.096493	3.078518	0.072362
H	6.211254	2.690734	-0.335424
H	5.518966	1.321440	0.526403
H	4.424254	3.236225	1.609575
H	4.244642	4.051884	0.065414
H	0.614607	1.120550	-0.462621
H	0.928383	-3.624418	0.892651
H	-6.554227	2.272447	-0.593837
H	-6.726883	1.305861	0.854124
H	-5.460136	2.533184	0.769997
H	-6.062700	0.379234	-2.257265
H	-5.177230	-1.033483	-1.676263
H	-6.707286	-0.561905	-0.930775

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	C16	1.721834
F2	C17	1.335708
O3	C8	1.436616
O3	C13	1.336277
O4	C20	1.393817
O4	C21	1.335543
O5	C19	1.206656
O6	C21	1.197066
N7	C19	1.387802
N7	C15	1.408554
N7	C21	1.377723
C8	C9	1.524534
C8	H25	1.093586
C8	C10	1.543838
C9	C11	1.524655
C9	H26	1.092690
C9	H27	1.090848
C10	H29	1.090076
C10	C12	1.538682
C10	H28	1.091658
C11	H30	1.090292
C11	C12	1.526679
C11	H31	1.093151
C12	H32	1.090038
C12	H33	1.092151
C13	C14	1.390410
C13	C16	1.401140
C14	C15	1.388498
C14	H34	1.081360
C15	C17	1.381355
C16	C18	1.381223
C17	C18	1.379182
C18	H35	1.081766
C19	C20	1.463570
C20	C22	1.335670
C22	C23	1.491563
C22	C24	1.490949
C23	H38	1.086332
C23	H36	1.091039
C23	H37	1.092310
C24	H40	1.084256
C24	H39	1.092128
C24	H41	1.091408

Solvation input


CPCM Dielectric	-0.03443466Eh
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	-1573.89744631	Eh
Nuclear Repulsion	2238.46490054	Eh
Electronic Energy	-3812.36234686	Eh
One Electron Energy	-6606.02905235	Eh
Two Electron Energy	2793.66670549	Eh
Potential Energy	-3142.56235659	Eh
Kinetic Energy	1568.66491027	Eh
Virial Ratio	2.00333566
Dispersion correction	-0.019639497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86487	0.39902	-1.46586
y	28.23473	-26.76849	1.46624
z	-7.74018	6.78258	-0.95761
μ [Debye]			5.80488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.89744631	Eh
Final Single Point Energy	-1573.91708581
CPCM Dielectric	-0.03443466	Eh
Nuclear Repulsion	2238.46490054	Eh
Dispersion correction	-0.019639497	Eh

Report data

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