pentoxazone_CONF44_water

Title:	pentoxazone_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362898
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_water
Cl	3.638441	-2.487209	-0.636019
F	-1.377531	-2.715870	-0.495103
O	3.092314	0.411031	-0.550664
O	-3.442655	1.146251	-1.125307
O	-2.395158	-0.738083	1.607038
O	-1.689344	1.050053	-2.514799
N	-1.697372	-0.001346	-0.454643
C	3.760346	0.632788	0.715590
C	3.029957	1.679101	1.541882
C	5.090868	1.298210	0.400324
C	3.352895	2.990244	0.826221
C	4.798248	2.812468	0.319560
C	1.985754	-0.361991	-0.512062
C	0.723119	0.211829	-0.475048
C	-0.414175	-0.579829	-0.476975
C	2.083768	-1.754564	-0.539361
C	-0.281259	-1.957822	-0.495444
C	0.957746	-2.560064	-0.525741
C	-2.603731	-0.126863	0.587672
C	-3.765658	0.639004	0.132918
C	-2.213731	0.761311	-1.478068
C	-4.947813	0.883541	0.704724
C	-5.994144	1.709305	0.035455
C	-5.318701	0.356448	2.049551
H	3.874285	-0.322076	1.235322
H	3.466890	1.672520	2.544162
H	1.962479	1.485602	1.661479
H	5.546138	0.891918	-0.503694
H	5.777555	1.084961	1.220546
H	3.242609	3.855565	1.479511
H	2.667413	3.138556	-0.010405
H	4.913102	3.192906	-0.695374
H	5.500394	3.367430	0.942002
H	0.628845	1.290338	-0.457516
H	1.037118	-3.638642	-0.552044
H	-6.873168	1.090286	-0.156245
H	-6.317667	2.504254	0.709854
H	-5.680778	2.159334	-0.902097
H	-6.277684	-0.160219	1.981624
H	-4.592591	-0.320077	2.485886
H	-5.465596	1.194003	2.734768

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	1.721371
F2	C17	1.332835
O3	C13	1.350381
O3	C8	1.448738
O4	C21	1.335243
O4	C20	1.394547
O5	C19	1.206731
O6	C21	1.197149
N7	C21	1.376834
N7	C19	1.386961
N7	C15	1.407741
C8	C10	1.520680
C8	H25	1.093101
C8	C9	1.520197
C9	H27	1.091446
C9	H26	1.093398
C9	C11	1.528252
C10	C12	1.544386
C10	H28	1.090684
C10	H29	1.090770
C11	C12	1.541867
C11	H31	1.091707
C11	H30	1.089831
C12	H33	1.090149
C12	H32	1.089961
C13	C14	1.387403
C13	C16	1.396285
C14	C15	1.385700
C14	H34	1.082763
C15	C17	1.384512
C16	C18	1.384536
C17	C18	1.377950
C18	H35	1.081814
C19	C20	1.464045
C20	C22	1.335759
C22	C23	1.491515
C22	C24	1.491290
C23	H36	1.092070
C23	H37	1.091524
C23	H38	1.086153
C24	H40	1.084117
C24	H39	1.091424
C24	H41	1.092062

Solvation input


CPCM Dielectric	-0.03412366Eh
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	-1573.89357110	Eh
Nuclear Repulsion	2243.81249850	Eh
Electronic Energy	-3817.70606959	Eh
One Electron Energy	-6616.62275541	Eh
Two Electron Energy	2798.91668582	Eh
Potential Energy	-3142.56627394	Eh
Kinetic Energy	1568.67270284	Eh
Virial Ratio	2.00332821
Dispersion correction	-0.020135801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04524	-0.13123	-1.17647
y	27.27215	-26.45086	0.82129
z	15.38725	-13.55328	1.83397
μ [Debye]			5.91865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.8935711	Eh
Final Single Point Energy	-1573.9137069
CPCM Dielectric	-0.03412366	Eh
Nuclear Repulsion	2243.8124985	Eh
Dispersion correction	-0.020135801	Eh

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