flupoxam_CONF289_water

Title:	flupoxam_CONF289_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371685
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_CONF289_water
Cl	0.832259	-4.758849	1.441240
F	2.382733	1.560884	-1.243626
F	3.340535	1.510660	0.706921
F	5.764879	1.099999	-0.489707
F	4.727698	2.862262	-1.165007
F	4.828921	1.124055	-2.432232
O	2.004544	-0.773111	-0.021674
O	-6.533917	-0.346927	-1.818472
N	-2.868323	-0.428760	-0.061072
N	-4.033530	-0.711606	-0.635853
N	-3.770704	1.501193	-0.455421
N	-6.246549	1.895735	-1.680812
C	-1.977202	-1.468435	0.300572
C	0.274165	-2.321815	0.398208
C	-0.627785	-1.335117	0.021102
C	1.742109	-2.147829	0.127353
C	-2.717289	0.911436	0.056293
C	-2.469232	-2.603402	0.923782
C	-0.235215	-3.466983	1.003569
C	3.280036	-0.499733	-0.527537
C	-1.577386	1.587493	0.677952
C	-1.588744	-3.614432	1.263504
C	3.405282	1.009704	-0.549270
C	-4.540903	0.472952	-0.857408
C	-1.108421	1.196377	1.930655
C	-0.965565	2.644595	0.008278
C	4.709250	1.533947	-1.172857
C	-0.030033	1.853776	2.500518
C	0.115374	3.296181	0.582505
C	0.586222	2.900247	1.826703
C	-5.868882	0.631369	-1.498596
H	-0.269779	-0.457618	-0.498151
H	2.337891	-2.562906	0.948066
H	2.018401	-2.701787	-0.780059
H	-3.521900	-2.705651	1.147829
H	4.072591	-0.922580	0.100935
H	3.408901	-0.902469	-1.538924
H	-1.958736	-4.509892	1.743253
H	-1.589705	0.389516	2.468287
H	-1.324215	2.947643	-0.966705
H	0.328119	1.549554	3.474834
H	0.591182	4.111952	0.054944
H	1.429443	3.409781	2.273678
H	-5.661016	2.666090	-1.402900
H	-7.134921	2.098955	-2.110937

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	1.732043
F2	C23	1.353343
F3	C23	1.353944
F4	C27	1.330172
F5	C27	1.328466
F6	C27	1.329796
O7	C16	1.407455
O7	C20	1.399111
O8	C31	1.225420
N9	C13	1.416265
N9	N10	1.329693
N9	C17	1.353777
N10	C24	1.307552
N11	C24	1.346135
N11	C17	1.311239
N12	C31	1.332087
N12	H45	1.007726
N12	H44	1.006743
C13	C18	1.385148
C13	C15	1.384487
C14	C19	1.391883
C14	C16	1.502828
C14	C15	1.388991
C15	H32	1.080646
C16	H33	1.095817
C16	H34	1.098455
C17	C21	1.463862
C18	H35	1.081093
C18	C22	1.383059
C19	C22	1.386127
C20	C23	1.514780
C20	H37	1.096224
C20	H36	1.096321
C21	C25	1.393616
C21	C26	1.392930
C22	H38	1.081158
C23	C27	1.537538
C24	C31	1.483154
C25	H39	1.082454
C25	C28	1.385582
C26	H40	1.082155
C26	C29	1.386625
C28	C30	1.388848
C28	H41	1.081719
C29	H42	1.081756
C29	C30	1.387981
C30	H43	1.081866

Solvation input


CPCM Dielectric	-0.05388671Eh
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	-2061.56939334	Eh
Nuclear Repulsion	3336.14734962	Eh
Electronic Energy	-5397.71674296	Eh
One Electron Energy	-9470.25997349	Eh
Two Electron Energy	4072.54323053	Eh
Potential Energy	-4116.46198832	Eh
Kinetic Energy	2054.89259498	Eh
Virial Ratio	2.00324922
Dispersion correction	-0.024427168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.55763	30.31284	2.75521
y	0.93983	-0.40946	0.53037
z	7.17768	-6.28490	0.89278
μ [Debye]			7.48409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56939334	Eh
Final Single Point Energy	-2061.59382051
CPCM Dielectric	-0.05388671	Eh
Nuclear Repulsion	3336.14734962	Eh
Dispersion correction	-0.024427168	Eh

Report data

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