pentoxazone_CONF6_octanol

Title:	pentoxazone_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362906
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_CONF6_octanol
Cl	3.707745	-2.454542	0.647081
F	-1.302468	-2.920596	0.652612
O	3.072738	0.314542	0.325478
O	-3.791901	0.272153	0.955217
O	-1.611480	0.698381	-1.718956
O	-2.550656	-0.821012	2.463496
N	-1.728572	-0.215564	0.389652
C	2.961300	1.702033	-0.024967
C	2.429868	1.888937	-1.464805
C	4.378449	2.269906	-0.039181
C	3.577251	2.531727	-2.257204
C	4.833213	2.133278	-1.488576
C	1.960951	-0.418655	0.425432
C	0.669484	0.093522	0.394976
C	-0.429253	-0.749057	0.478568
C	2.116264	-1.801005	0.583483
C	-0.241452	-2.111507	0.607180
C	1.027404	-2.646965	0.680781
C	-2.227712	0.469908	-0.709202
C	-3.602730	0.797447	-0.315994
C	-2.673313	-0.316267	1.388039
C	-4.574621	1.454293	-0.954906
C	-5.927519	1.637315	-0.350956
C	-4.390065	2.056233	-2.307851
H	2.339785	2.202112	0.723585
H	1.520190	2.489774	-1.489907
H	2.173012	0.919239	-1.897696
H	5.027330	1.787207	0.693049
H	4.325375	3.328656	0.226261
H	3.476009	3.620133	-2.251096
H	3.586303	2.215161	-3.300799
H	5.105688	1.097109	-1.708149
H	5.696827	2.756252	-1.724160
H	0.492894	1.155979	0.303026
H	1.159797	-3.715129	0.792204
H	-6.171013	2.700821	-0.302679
H	-6.678317	1.177217	-0.997758
H	-6.034690	1.216688	0.645493
H	-3.405140	1.904915	-2.735862
H	-5.132687	1.648093	-2.996838
H	-4.578154	3.131098	-2.251670

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	1.721618
F2	C17	1.335082
O3	C8	1.435396
O3	C13	1.335529
O4	C21	1.335969
O4	C20	1.388415
O5	C19	1.204801
O6	C21	1.194328
N7	C15	1.407391
N7	C19	1.387982
N7	C21	1.378207
C8	C9	1.546120
C8	C10	1.526759
C8	H25	1.093933
C9	H26	1.090481
C9	C11	1.535436
C9	H27	1.092558
C10	C12	1.525196
C10	H29	1.092807
C10	H28	1.090965
C11	H31	1.090590
C11	H30	1.093122
C11	C12	1.525448
C12	H33	1.090608
C12	H32	1.093664
C13	C14	1.389655
C13	C16	1.399998
C14	H34	1.080950
C14	C15	1.387137
C15	C17	1.381333
C16	C18	1.382292
C17	C18	1.379177
C18	H35	1.082089
C19	C20	1.467164
C20	C22	1.335750
C22	C23	1.492845
C22	C24	1.492264
C23	H37	1.092584
C23	H36	1.092092
C23	H38	1.086887
C24	H39	1.084513
C24	H41	1.092643
C24	H40	1.092140

Solvation input


CPCM Dielectric	-0.02860585Eh
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	-1573.90713293	Eh
Nuclear Repulsion	2248.13666102	Eh
Electronic Energy	-3822.04379395	Eh
One Electron Energy	-6625.13131772	Eh
Two Electron Energy	2803.08752377	Eh
Potential Energy	-3142.59113636	Eh
Kinetic Energy	1568.68400343	Eh
Virial Ratio	2.00332963
Dispersion correction	-0.019849993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35987	0.41692	-0.94295
y	33.81855	-31.50033	2.31822
z	-18.21368	16.82126	-1.39243
μ [Debye]			7.27955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.90713293	Eh
Final Single Point Energy	-1573.92698293
CPCM Dielectric	-0.02860585	Eh
Nuclear Repulsion	2248.13666102	Eh
Dispersion correction	-0.019849993	Eh

Report data

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