flupoxam_CONF188_water

Title:	flupoxam_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371714
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_CONF188_water
Cl	1.190701	-4.864811	-0.964168
F	1.625463	1.609967	1.333959
F	3.045777	1.173446	2.929247
F	4.072024	2.911721	1.286632
F	3.562920	1.785383	-0.470807
F	5.037391	1.022808	0.903715
O	2.486062	-0.747474	0.014806
O	-5.907998	2.124552	1.153751
N	-2.493598	-0.346199	-0.131511
N	-3.631895	-0.517589	0.532171
N	-3.418189	1.619390	-0.089272
N	-6.072475	-0.057752	1.732556
C	-1.605875	-1.434612	-0.318434
C	0.646605	-2.282892	-0.382158
C	-0.241415	-1.237636	-0.176867
C	2.138830	-2.069134	-0.317918
C	-2.375206	0.947678	-0.513943
C	-2.119331	-2.680110	-0.639104
C	0.117683	-3.530620	-0.699183
C	2.646962	-0.526155	1.391406
C	-1.259365	1.489805	-1.291975
C	-1.245982	-3.738548	-0.819536
C	2.782249	0.965073	1.618622
C	-4.152968	0.682433	0.535813
C	-0.595322	2.624576	-0.834395
C	-0.845945	0.872602	-2.471567
C	3.885653	1.681420	0.813351
C	0.490709	3.122999	-1.538719
C	0.236614	1.377564	-3.173434
C	0.911228	2.497934	-2.704614
C	-5.460958	0.984679	1.169762
H	0.133874	-0.262434	0.093767
H	2.599184	-2.784300	0.374046
H	2.566265	-2.267600	-1.304473
H	-3.182960	-2.834546	-0.754117
H	1.787552	-0.871714	1.980741
H	3.536779	-1.035579	1.779296
H	-1.632145	-4.717007	-1.069283
H	-0.912726	3.105421	0.081485
H	-1.369115	0.001292	-2.844596
H	1.010823	3.998139	-1.172828
H	0.554245	0.894710	-4.088031
H	1.761896	2.884607	-3.250188
H	-5.668156	-0.980020	1.720048
H	-6.967832	0.062937	2.179982

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	1.732527
F2	C23	1.354649
F3	C23	1.352998
F4	C27	1.331304
F5	C27	1.328167
F6	C27	1.329825
O7	C20	1.403531
O7	C16	1.406435
O8	C31	1.224505
N9	C13	1.416910
N9	N10	1.328747
N9	C17	1.354396
N10	C24	1.308275
N11	C17	1.311242
N11	C24	1.344812
N12	H44	1.007079
N12	C31	1.333174
N12	H45	1.008177
C13	C15	1.385854
C13	C18	1.384822
C14	C16	1.508826
C14	C19	1.391793
C14	C15	1.386825
C15	H32	1.079400
C16	H34	1.093334
C16	H33	1.096450
C17	C21	1.464355
C18	H35	1.080919
C18	C22	1.384047
C19	C22	1.384666
C20	C23	1.514494
C20	H37	1.096242
C20	H36	1.097867
C21	C25	1.392134
C21	C26	1.394020
C22	H38	1.081146
C23	C27	1.542438
C24	C31	1.484615
C25	H39	1.082032
C25	C28	1.387069
C26	H40	1.082607
C26	C29	1.385474
C28	C30	1.388112
C28	H41	1.081788
C29	C30	1.389289
C29	H42	1.081908
C30	H43	1.082037

Solvation input


CPCM Dielectric	-0.05668435Eh
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	-2061.56815589	Eh
Nuclear Repulsion	3407.75188169	Eh
Electronic Energy	-5469.32003758	Eh
One Electron Energy	-9612.96188755	Eh
Two Electron Energy	4143.64184997	Eh
Potential Energy	-4116.44592353	Eh
Kinetic Energy	2054.87776765	Eh
Virial Ratio	2.00325586
Dispersion correction	-0.025673792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.53854	25.25856	1.72001
y	-6.03720	2.08670	-3.95050
z	-10.04626	9.92752	-0.11874
μ [Debye]			10.95600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56815589	Eh
Final Single Point Energy	-2061.59382968
CPCM Dielectric	-0.05668435	Eh
Nuclear Repulsion	3407.75188169	Eh
Dispersion correction	-0.025673792	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License