flupoxam_CONF229_water

Title:	flupoxam_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371700
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_CONF229_water
Cl	2.153426	-3.122150	-0.641824
F	4.969005	0.999608	1.594320
F	3.469307	1.119021	3.175433
F	3.094394	-1.679538	2.821809
F	4.983911	-0.962129	3.563404
F	4.824766	-1.650079	1.536231
O	3.097821	-0.153202	-0.099761
O	-5.648840	0.564201	2.419690
N	-2.698876	0.212307	-0.349740
N	-3.514561	0.095255	0.694209
N	-4.254473	1.679058	-0.699178
N	-6.455358	2.108312	0.971770
C	-1.528175	-0.581234	-0.425995
C	0.845991	-0.753748	-0.807803
C	-0.310178	0.010148	-0.719107
C	2.152343	-0.087590	-1.145363
C	-3.153035	1.165321	-1.194986
C	-1.613505	-1.941668	-0.182414
C	0.746633	-2.119836	-0.554236
C	2.716224	0.561706	1.041652
C	-2.535991	1.546064	-2.465837
C	-0.465402	-2.712786	-0.240462
C	3.826909	0.440348	2.060000
C	-4.431669	0.993573	0.445001
C	-2.400218	2.899300	-2.768747
C	-2.112569	0.585868	-3.383311
C	4.187722	-0.994238	2.498103
C	-1.834620	3.287627	-3.973150
C	-1.552233	0.980713	-4.587908
C	-1.408076	2.329989	-4.883297
C	-5.568486	1.200290	1.375388
H	-0.243035	1.079432	-0.875731
H	2.616917	-0.574524	-2.003678
H	1.958531	0.954012	-1.425211
H	-2.561962	-2.407301	0.047252
H	2.570795	1.629631	0.828991
H	1.785178	0.189227	1.483025
H	-0.524571	-3.775428	-0.050264
H	-2.724795	3.648294	-2.058651
H	-2.234999	-0.468531	-3.171584
H	-1.725282	4.339974	-4.198772
H	-1.232197	0.231650	-5.299563
H	-0.967027	2.634584	-5.823192
H	-6.343776	2.604625	0.102927
H	-7.258931	2.318591	1.542572

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	1.729558
F2	C23	1.354257
F3	C23	1.353760
F4	C27	1.330334
F5	C27	1.330344
F6	C27	1.327083
O7	C16	1.411211
O7	C20	1.399833
O8	C31	1.225411
N9	N10	1.329990
N9	C17	1.352382
N9	C13	1.416356
N10	C24	1.307734
N11	C17	1.312599
N11	C24	1.345524
N12	C31	1.331898
N12	H44	1.006809
N12	H45	1.007850
C13	C18	1.384700
C13	C15	1.385339
C14	C16	1.504749
C14	C19	1.392970
C14	C15	1.388572
C15	H32	1.082778
C16	H34	1.095816
C16	H33	1.090705
C17	C21	1.463137
C18	H35	1.081264
C18	C22	1.384245
C19	C22	1.385306
C20	C23	1.511748
C20	H37	1.095626
C20	H36	1.098562
C21	C25	1.393354
C21	C26	1.393923
C22	H38	1.081150
C23	C27	1.542776
C24	C31	1.483477
C25	H39	1.081933
C25	C28	1.386104
C26	C29	1.385977
C26	H40	1.082393
C28	H41	1.081801
C28	C30	1.388300
C29	H42	1.081652
C29	C30	1.388734
C30	H43	1.081991

Solvation input


CPCM Dielectric	-0.05657584Eh
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	-2061.56925992	Eh
Nuclear Repulsion	3292.36117188	Eh
Electronic Energy	-5353.93043180	Eh
One Electron Energy	-9382.07715139	Eh
Two Electron Energy	4028.14671959	Eh
Potential Energy	-4116.46901519	Eh
Kinetic Energy	2054.89975528	Eh
Virial Ratio	2.00324566
Dispersion correction	-0.023639989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.84717	38.18986	-0.65731
y	17.77213	-15.98022	1.79191
z	-30.52994	26.84328	-3.68666
μ [Debye]			10.55214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56925992	Eh
Final Single Point Energy	-2061.59289991
CPCM Dielectric	-0.05657584	Eh
Nuclear Repulsion	3292.36117188	Eh
Dispersion correction	-0.023639989	Eh

Report data

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