flupoxam_CONF77_water

Title:	flupoxam_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371639
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF77_water
Cl	1.767658	-3.939292	-1.320084
F	4.153599	0.045863	2.626190
F	5.087985	-0.094258	0.657898
F	2.788471	0.858892	-0.486469
F	3.691961	2.144531	0.986622
F	1.889372	1.068962	1.459739
O	2.214919	-1.702735	1.946344
O	-5.330124	0.213651	2.708153
N	-2.348078	0.088251	-0.043085
N	-3.212262	-0.147659	0.939785
N	-3.714597	1.768452	-0.098889
N	-5.937565	2.077221	1.571759
C	-1.340098	-0.860078	-0.350626
C	0.455739	-2.287159	0.400188
C	-0.514788	-1.321669	0.656120
C	1.323907	-2.727644	1.550478
C	-2.649028	1.251220	-0.663237
C	-1.211781	-1.335066	-1.647511
C	0.580924	-2.744717	-0.907953
C	3.328031	-1.559315	1.104906
C	-1.882513	1.840353	-1.760070
C	-0.240081	-2.276669	-1.925488
C	3.907612	-0.177998	1.315145
C	-4.015036	0.882428	0.868672
C	-2.556326	2.363671	-2.860774
C	-0.491269	1.900905	-1.706215
C	3.045720	0.994731	0.812368
C	-1.841453	2.926548	-3.906446
C	0.217722	2.468736	-2.752340
C	-0.454811	2.976802	-3.855814
C	-5.156626	1.024113	1.805067
H	-0.630447	-0.944671	1.664691
H	0.692237	-2.925668	2.416228
H	1.861364	-3.652335	1.325259
H	-1.867828	-0.991373	-2.435709
H	4.107095	-2.294631	1.340898
H	3.084033	-1.675066	0.044011
H	-0.132488	-2.654307	-2.932566
H	-3.636286	2.318408	-2.908021
H	0.038774	1.524813	-0.841369
H	-2.368801	3.322811	-4.763697
H	1.297179	2.517268	-2.701708
H	0.100960	3.415162	-4.673980
H	-5.747154	2.718524	0.819135
H	-6.731229	2.257701	2.166124

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	C19	1.733551
F2	C23	1.352576
F3	C23	1.353612
F4	C27	1.331017
F5	C27	1.330425
F6	C27	1.327306
O7	C20	1.402714
O7	C16	1.414585
O8	C31	1.225771
N9	C17	1.351908
N9	C13	1.417721
N9	N10	1.329850
N10	C24	1.307892
N11	C17	1.312042
N11	C24	1.345911
N12	H44	1.006960
N12	H45	1.007842
N12	C31	1.331666
C13	C15	1.381210
C13	C18	1.387080
C14	C19	1.391497
C14	C16	1.506954
C14	C15	1.392693
C15	H32	1.082922
C16	H34	1.092995
C16	H33	1.089836
C17	C21	1.462076
C18	C22	1.381336
C18	H35	1.081563
C19	C22	1.388703
C20	C23	1.512664
C20	H36	1.096961
C20	H37	1.094729
C21	C26	1.393602
C21	C25	1.392636
C22	H38	1.080922
C23	C27	1.539784
C24	C31	1.483286
C25	H39	1.081940
C25	C28	1.386111
C26	C29	1.385452
C26	H40	1.081827
C28	H41	1.081665
C28	C30	1.388476
C29	H42	1.081733
C29	C30	1.388556
C30	H43	1.081867

Solvation input


CPCM Dielectric	-0.05304750Eh
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	-2061.56798489	Eh
Nuclear Repulsion	3395.67963949	Eh
Electronic Energy	-5457.24762437	Eh
One Electron Energy	-9588.66496698	Eh
Two Electron Energy	4131.41734260	Eh
Potential Energy	-4116.47053421	Eh
Kinetic Energy	2054.90254932	Eh
Virial Ratio	2.00324367
Dispersion correction	-0.025186440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.29938	28.94234	0.64295
y	4.17102	-3.83751	0.33351
z	-13.50794	10.29809	-3.20985
μ [Debye]			8.36393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56798489	Eh
Final Single Point Energy	-2061.59317133
CPCM Dielectric	-0.0530475	Eh
Nuclear Repulsion	3395.67963949	Eh
Dispersion correction	-0.025186440	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License