pentoxazone_CONF36_gas

Title:	pentoxazone_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362921
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_CONF36_gas
Cl	3.587916	-2.681695	-0.476711
F	-1.306617	-2.730906	0.652063
O	3.041364	0.204253	-0.831059
O	-3.131043	1.336877	1.084590
O	-2.870868	-1.120737	-1.360293
O	-1.055485	1.451387	1.928812
N	-1.626004	-0.030435	0.244930
C	3.922124	0.648091	0.215739
C	3.311607	1.788715	1.019988
C	5.094038	1.315683	-0.479297
C	3.414169	3.011018	0.094205
C	4.548360	2.685457	-0.906861
C	1.974400	-0.523081	-0.454369
C	0.733496	0.077596	-0.303950
C	-0.380909	-0.658098	0.063691
C	2.072931	-1.900420	-0.250219
C	-0.247683	-2.020590	0.274123
C	0.965992	-2.653284	0.105121
C	-2.781221	-0.317894	-0.475039
C	-3.778060	0.598956	0.112491
C	-1.841060	0.972164	1.177219
C	-5.073072	0.771919	-0.156309
C	-5.901157	1.777064	0.579225
C	-5.792863	-0.021034	-1.199041
H	4.216807	-0.204026	0.836300
H	3.927562	1.931132	1.911744
H	2.299464	1.590663	1.378020
H	5.482902	0.719820	-1.305310
H	5.902383	1.431240	0.246535
H	3.614236	3.919695	0.661476
H	2.474145	3.179862	-0.432177
H	4.158652	2.635116	-1.923384
H	5.328895	3.446140	-0.908211
H	0.642741	1.140166	-0.485568
H	1.046464	-3.719916	0.260751
H	-5.342194	2.363625	1.302736
H	-6.368963	2.463079	-0.130095
H	-6.715048	1.272921	1.104848
H	-6.206724	0.652903	-1.952405
H	-5.171554	-0.755037	-1.699728
H	-6.641665	-0.537068	-0.745148

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	1.719555
F2	C17	1.329936
O3	C13	1.345111
O3	C8	1.438234
O4	C21	1.343745
O4	C20	1.381353
O5	C19	1.198444
O6	C21	1.188139
N7	C15	1.406083
N7	C19	1.391228
N7	C21	1.385863
C8	H25	1.094549
C8	C10	1.517279
C8	C9	1.523342
C9	C11	1.536756
C9	H27	1.091717
C9	H26	1.093120
C10	H29	1.092523
C10	H28	1.090213
C10	C12	1.535206
C11	H30	1.089733
C11	C12	1.547421
C11	H31	1.090519
C12	H33	1.089897
C12	H32	1.089828
C13	C14	1.386824
C13	C16	1.395868
C14	C15	1.385029
C14	H34	1.081793
C15	C17	1.385069
C16	C18	1.385058
C17	C18	1.379083
C18	H35	1.080926
C19	C20	1.476311
C20	C22	1.333876
C22	C23	1.495678
C22	C24	1.494712
C23	H37	1.092059
C23	H36	1.086260
C23	H38	1.092181
C24	H39	1.092259
C24	H40	1.084192
C24	H41	1.092142

Total SCF energy

	Value	Units
Total Energy	-1573.88365942	Eh
Nuclear Repulsion	2250.08855168	Eh
Electronic Energy	-3823.97221110	Eh
One Electron Energy	-6628.78594188	Eh
Two Electron Energy	2804.81373078	Eh
Potential Energy	-3142.61320515	Eh
Kinetic Energy	1568.72954574	Eh
Virial Ratio	2.00328553
Dispersion correction	-0.020431955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00170	1.32580	-0.67591
y	27.48486	-26.92323	0.56163
z	-1.83735	1.86885	0.03150
μ [Debye]			2.23515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.88365942	Eh
Final Single Point Energy	-1573.90409137
Nuclear Repulsion	2250.08855168	Eh
Dispersion correction	-0.020431955	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License