flupoxam_CONF179_water

Title:	flupoxam_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371718
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_CONF179_water
Cl	1.820909	-4.074795	-1.982687
F	1.597484	1.028322	2.394276
F	2.272505	-0.298896	3.992470
F	4.155726	1.620841	1.762103
F	4.887968	0.185206	3.195972
F	3.736685	1.884372	3.853394
O	2.912952	-0.576732	0.516232
O	-3.829856	3.481441	1.766568
N	-1.837588	0.320577	-0.576766
N	-1.744037	0.855100	0.636204
N	-3.371309	1.857117	-0.519140
N	-2.121663	2.453517	2.839137
C	-0.974587	-0.742884	-0.936429
C	1.246744	-1.675113	-0.867035
C	0.360961	-0.645576	-0.583808
C	2.698907	-1.561335	-0.468989
C	-2.818516	0.938163	-1.276109
C	-1.462418	-1.862756	-1.589011
C	0.752527	-2.779891	-1.555165
C	2.613954	-1.027703	1.811931
C	-3.179304	0.657875	-2.666326
C	-0.582268	-2.879587	-1.915289
C	2.570277	0.157593	2.753406
C	-2.678437	1.769214	0.629793
C	-4.525900	0.550925	-3.006999
C	-2.203650	0.535893	-3.654535
C	3.865344	0.978987	2.887801
C	-4.892080	0.308752	-4.321941
C	-2.576208	0.297253	-4.967972
C	-3.918742	0.179761	-5.303308
C	-2.933371	2.647665	1.798834
H	0.713198	0.241567	-0.077416
H	3.079420	-2.531819	-0.132989
H	3.294057	-1.270859	-1.337663
H	-2.510612	-1.959176	-1.835599
H	1.633456	-1.516685	1.870609
H	3.359194	-1.748265	2.166955
H	-0.944813	-3.756830	-2.432981
H	-5.285536	0.644663	-2.242123
H	-1.155474	0.642917	-3.406707
H	-5.938939	0.219566	-4.579553
H	-1.816138	0.209173	-5.732643
H	-4.205893	-0.008481	-6.329395
H	-1.373586	1.779697	2.810407
H	-2.220060	3.023493	3.664496

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	1.732337
F2	C23	1.354057
F3	C23	1.353636
F4	C27	1.327966
F5	C27	1.330721
F6	C27	1.329904
O7	C16	1.409226
O7	C20	1.404141
O8	C31	1.224708
N9	C17	1.353777
N9	N10	1.328820
N9	C13	1.416008
N10	C24	1.307191
N11	C17	1.312653
N11	C24	1.344561
N12	H44	1.007213
N12	H45	1.007855
N12	C31	1.333714
C13	C15	1.384738
C13	C18	1.384903
C14	C16	1.510021
C14	C19	1.392231
C14	C15	1.387363
C15	H32	1.080521
C16	H33	1.095228
C16	H34	1.092325
C17	C21	1.463363
C18	H35	1.081117
C18	C22	1.383859
C19	C22	1.386112
C20	H36	1.097234
C20	H37	1.095735
C20	C23	1.514335
C21	C26	1.394036
C21	C25	1.393132
C22	H38	1.081203
C23	C27	1.539464
C24	C31	1.484360
C25	H39	1.082067
C25	C28	1.386293
C26	H40	1.082380
C26	C29	1.385953
C28	C30	1.388203
C28	H41	1.081773
C29	C30	1.388759
C29	H42	1.081751
C30	H43	1.082010

Solvation input


CPCM Dielectric	-0.05477198Eh
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	-2061.56913702	Eh
Nuclear Repulsion	3300.85177845	Eh
Electronic Energy	-5362.42091547	Eh
One Electron Energy	-9398.51964953	Eh
Two Electron Energy	4036.09873407	Eh
Potential Energy	-4116.44617418	Eh
Kinetic Energy	2054.87703716	Eh
Virial Ratio	2.00325669
Dispersion correction	-0.023383970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.50756	32.28796	1.78040
y	-4.31837	0.69574	-3.62263
z	-27.74791	26.35348	-1.39443
μ [Debye]			10.85491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56913702	Eh
Final Single Point Energy	-2061.59252099
CPCM Dielectric	-0.05477198	Eh
Nuclear Repulsion	3300.85177845	Eh
Dispersion correction	-0.023383970	Eh

Report data

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