pentoxazone_CONF44_octanol

Title:	pentoxazone_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362907
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_CONF44_octanol
Cl	3.640084	-2.462258	-0.653156
F	-1.375879	-2.737433	-0.522555
O	3.064593	0.428455	-0.537091
O	-3.462744	1.118037	-1.123999
O	-2.411731	-0.737250	1.622540
O	-1.714814	1.008898	-2.517502
N	-1.717170	-0.025368	-0.449315
C	3.746457	0.653006	0.718702
C	3.042928	1.725165	1.536743
C	5.093274	1.280876	0.383119
C	3.405534	3.021082	0.814367
C	4.860986	2.808498	0.360523
C	1.968386	-0.353561	-0.498430
C	0.699639	0.206706	-0.453576
C	-0.430469	-0.594758	-0.469153
C	2.078155	-1.745280	-0.546403
C	-0.285753	-1.970949	-0.506878
C	0.959128	-2.560994	-0.546507
C	-2.618975	-0.137956	0.598520
C	-3.782384	0.626366	0.135204
C	-2.235025	0.730768	-1.478688
C	-4.963874	0.875379	0.705697
C	-6.009649	1.695642	0.026829
C	-5.333898	0.359939	2.055937
H	3.842797	-0.296441	1.252370
H	3.474973	1.715567	2.541708
H	1.970000	1.560160	1.653245
H	5.494604	0.888301	-0.552093
H	5.805002	1.011545	1.164676
H	3.288375	3.899484	1.449606
H	2.750600	3.166287	-0.047359
H	5.040459	3.234596	-0.626831
H	5.551937	3.304058	1.043859
H	0.593645	1.283928	-0.426048
H	1.048569	-3.638512	-0.589554
H	-6.889923	1.077163	-0.163312
H	-6.334865	2.499459	0.690526
H	-5.693588	2.136319	-0.914890
H	-6.292038	-0.160272	1.995683
H	-4.605549	-0.311929	2.496972
H	-5.480905	1.201648	2.736765

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	1.721940
F2	C17	1.332711
O3	C8	1.446505
O3	C13	1.347113
O4	C21	1.335319
O4	C20	1.389065
O5	C19	1.204459
O6	C21	1.194617
N7	C21	1.378232
N7	C19	1.387042
N7	C15	1.407195
C8	C10	1.523402
C8	H25	1.093404
C8	C9	1.521075
C9	H27	1.091776
C9	H26	1.093942
C9	C11	1.527322
C10	C12	1.545347
C10	H29	1.090838
C10	H28	1.090781
C11	C12	1.539320
C11	H31	1.092060
C11	H30	1.090342
C12	H33	1.090844
C12	H32	1.090247
C13	C14	1.387671
C13	C16	1.396865
C14	C15	1.385544
C14	H34	1.082774
C15	C17	1.384293
C16	C18	1.384778
C17	C18	1.378206
C18	H35	1.082080
C19	C20	1.467096
C20	C22	1.335436
C22	C23	1.492427
C22	C24	1.491893
C23	H36	1.092498
C23	H37	1.091962
C23	H38	1.086704
C24	H40	1.084625
C24	H39	1.091917
C24	H41	1.092525

Solvation input


CPCM Dielectric	-0.02777481Eh
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	-1573.90331340	Eh
Nuclear Repulsion	2241.16870274	Eh
Electronic Energy	-3815.07201614	Eh
One Electron Energy	-6611.23160102	Eh
Two Electron Energy	2796.15958488	Eh
Potential Energy	-3142.58888325	Eh
Kinetic Energy	1568.68556986	Eh
Virial Ratio	2.00332619
Dispersion correction	-0.020085537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82527	-0.20765	-1.03292
y	27.36645	-26.56616	0.80029
z	15.43712	-13.72078	1.71634
μ [Debye]			5.48299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.9033134	Eh
Final Single Point Energy	-1573.92339893
CPCM Dielectric	-0.02777481	Eh
Nuclear Repulsion	2241.16870274	Eh
Dispersion correction	-0.020085537	Eh

Report data

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