flupoxam_CONF145_water

Title:	flupoxam_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371728
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_CONF145_water
Cl	1.336742	-4.476071	0.855852
F	5.508433	0.618920	-0.662675
F	4.054227	-0.239956	-2.035132
F	2.151157	1.501731	-1.138157
F	3.959387	2.457636	-1.798193
F	3.536188	2.298835	0.308904
O	2.412896	-0.856353	0.396917
O	-6.391589	1.969022	-0.894321
N	-2.757502	-0.306641	0.101747
N	-3.969384	-0.563652	-0.378189
N	-3.759068	1.618130	0.066355
N	-6.588118	-0.264893	-1.205337
C	-1.789919	-1.331654	0.225794
C	0.480252	-2.079206	-0.094023
C	-0.515061	-1.125191	-0.268129
C	1.860263	-1.741863	-0.569316
C	-2.638634	1.012526	0.379397
C	-2.120352	-2.519961	0.857495
C	0.144069	-3.255320	0.569001
C	3.789600	-0.630662	0.300903
C	-1.455588	1.641743	0.967627
C	-1.148387	-3.490208	1.017200
C	4.193907	0.328001	-0.811393
C	-4.534268	0.616892	-0.385594
C	-0.994613	2.848003	0.445500
C	-0.793953	1.059228	2.047817
C	3.440021	1.669823	-0.859548
C	0.125658	3.457370	0.989304
C	0.325633	1.672176	2.586385
C	0.789872	2.869017	2.056820
C	-5.925771	0.837259	-0.853263
H	-0.276754	-0.210615	-0.796952
H	2.486609	-2.630795	-0.680895
H	1.783392	-1.270320	-1.552085
H	-3.119230	-2.690016	1.235296
H	4.110804	-0.205626	1.253416
H	4.353749	-1.560190	0.148314
H	-1.394841	-4.418825	1.512748
H	-1.503307	3.303458	-0.393886
H	-1.157114	0.137197	2.482864
H	0.481430	4.391166	0.574886
H	0.832446	1.216168	3.426209
H	1.663033	3.346280	2.481238
H	-6.161147	-1.175946	-1.166128
H	-7.532860	-0.196282	-1.549862

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	1.730603
F2	C23	1.354522
F3	C23	1.356327
F4	C27	1.329304
F5	C27	1.330956
F6	C27	1.330483
O7	C20	1.398381
O7	C16	1.422370
O8	C31	1.224565
N9	C13	1.415011
N9	N10	1.328552
N9	C17	1.353300
N10	C24	1.308752
N11	C17	1.311535
N11	C24	1.344496
N12	H45	1.007940
N12	H44	1.006906
N12	C31	1.333191
C13	C18	1.385751
C13	C15	1.382697
C14	C16	1.498043
C14	C19	1.391353
C14	C15	1.389642
C15	H32	1.083002
C16	H33	1.093142
C16	H34	1.092747
C17	C21	1.463396
C18	H35	1.081392
C18	C22	1.382607
C19	C22	1.387983
C20	C23	1.523057
C20	H37	1.097984
C20	H36	1.091379
C21	C25	1.392903
C21	C26	1.394236
C22	H38	1.081035
C23	C27	1.539854
C24	C31	1.484438
C25	C28	1.386383
C25	H39	1.082025
C26	H40	1.082263
C26	C29	1.385364
C28	H41	1.081800
C28	C30	1.388139
C29	H42	1.081715
C29	C30	1.388663
C30	H43	1.081814

Solvation input


CPCM Dielectric	-0.05627273Eh
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	-2061.56772750	Eh
Nuclear Repulsion	3393.99389522	Eh
Electronic Energy	-5455.56162272	Eh
One Electron Energy	-9585.53368229	Eh
Two Electron Energy	4129.97205957	Eh
Potential Energy	-4116.46402316	Eh
Kinetic Energy	2054.89629566	Eh
Virial Ratio	2.00324660
Dispersion correction	-0.025930752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.19925	27.12577	1.92651
y	-2.15434	-1.13526	-3.28960
z	10.13037	-9.47196	0.65841
μ [Debye]			9.83331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5677275	Eh
Final Single Point Energy	-2061.59365825
CPCM Dielectric	-0.05627273	Eh
Nuclear Repulsion	3393.99389522	Eh
Dispersion correction	-0.025930752	Eh

Report data

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