pentoxazone_CONF31_octanol

Title:	pentoxazone_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362909
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_CONF31_octanol
Cl	3.577835	-2.657125	-0.052157
F	-1.359384	-2.603223	-1.001362
O	3.040600	0.135879	0.696074
O	-3.236208	1.415994	-0.866039
O	-2.779262	-1.234578	1.337118
O	-1.229473	1.635843	-1.832255
N	-1.671219	0.006206	-0.251581
C	3.864935	0.761953	-0.314541
C	5.134593	1.211893	0.385482
C	3.255529	2.072953	-0.785395
C	4.747000	2.512572	1.108629
C	3.478591	3.030939	0.390427
C	1.955555	-0.529877	0.255509
C	0.709192	0.079573	0.225472
C	-0.410538	-0.616678	-0.200037
C	2.049957	-1.867659	-0.133446
C	-0.280068	-1.939770	-0.587223
C	0.938919	-2.582026	-0.549223
C	-2.770124	-0.352897	0.516696
C	-3.811056	0.586595	0.088135
C	-1.960223	1.078102	-1.068859
C	-5.085187	0.727467	0.462437
C	-5.963531	1.784156	-0.119525
C	-5.729930	-0.154762	1.477905
H	4.046529	0.053291	-1.127703
H	5.888184	1.407084	-0.379629
H	5.541349	0.444857	1.045906
H	2.213254	1.992039	-1.099808
H	3.820353	2.401198	-1.662115
H	5.559228	3.237960	1.071408
H	4.545553	2.326529	2.163439
H	2.621477	3.012696	1.065358
H	3.585250	4.061919	0.053116
H	0.609848	1.105521	0.556901
H	1.017332	-3.618916	-0.847998
H	-5.435981	2.530530	-0.707822
H	-6.718474	1.318843	-0.758112
H	-6.505030	2.293745	0.679446
H	-6.684852	-0.515069	1.090273
H	-5.133790	-1.011502	1.773181
H	-5.959070	0.428637	2.372870

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	1.721707
F2	C17	1.332893
O3	C13	1.347090
O3	C8	1.446665
O4	C20	1.388813
O4	C21	1.335457
O5	C19	1.204382
O6	C21	1.194924
N7	C19	1.388091
N7	C15	1.407110
N7	C21	1.378560
C8	H25	1.093806
C8	C9	1.518061
C8	C10	1.520461
C9	H26	1.091510
C9	H27	1.090850
C9	C11	1.537835
C10	C12	1.532988
C10	H28	1.091668
C10	H29	1.093348
C11	C12	1.547055
C11	H30	1.089627
C11	H31	1.089870
C12	H32	1.091105
C12	H33	1.089988
C13	C14	1.387715
C13	C16	1.396373
C14	C15	1.385503
C14	H34	1.082721
C15	C17	1.384741
C16	C18	1.384773
C17	C18	1.378356
C18	H35	1.081922
C19	C20	1.466236
C20	C22	1.335424
C22	C23	1.492233
C22	C24	1.491709
C23	H36	1.086957
C23	H38	1.091447
C23	H37	1.092817
C24	H39	1.091767
C24	H40	1.084700
C24	H41	1.092622

Solvation input


CPCM Dielectric	-0.02688747Eh
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	-1573.90338305	Eh
Nuclear Repulsion	2246.18791055	Eh
Electronic Energy	-3820.09129360	Eh
One Electron Energy	-6621.39346891	Eh
Two Electron Energy	2801.30217531	Eh
Potential Energy	-3142.58909282	Eh
Kinetic Energy	1568.68570977	Eh
Virial Ratio	2.00332614
Dispersion correction	-0.020347049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36661	0.23428	-1.13233
y	26.96480	-26.14435	0.82045
z	6.56470	-6.47392	0.09079
μ [Debye]			3.56174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.90338305	Eh
Final Single Point Energy	-1573.9237301
CPCM Dielectric	-0.02688747	Eh
Nuclear Repulsion	2246.18791055	Eh
Dispersion correction	-0.020347049	Eh

Report data

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