flupoxam_CONF36_water

Title:	flupoxam_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371676
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_CONF36_water
Cl	0.974835	-4.917940	1.097653
F	3.590481	1.388848	0.613007
F	5.239433	0.949566	-0.747738
F	1.864423	1.513605	-1.457544
F	3.385316	0.828246	-2.825604
F	3.609990	2.715477	-1.809657
O	2.301960	-0.921772	-0.166770
O	-6.411288	-0.078660	-1.185109
N	-2.583645	-0.314913	0.167984
N	-3.811478	-0.543005	-0.293980
N	-3.491598	1.646950	0.000014
N	-6.097509	2.143552	-0.874038
C	-1.712153	-1.411199	0.388771
C	0.493106	-2.375116	0.311337
C	-0.368255	-1.313510	0.063686
C	1.964733	-2.271078	0.032455
C	-2.396863	1.015156	0.354200
C	-2.234612	-2.578372	0.922598
C	-0.050282	-3.549211	0.824937
C	3.666487	-0.736508	-0.411369
C	-1.196416	1.671330	0.874238
C	-1.397260	-3.660040	1.125316
C	3.918719	0.750859	-0.533718
C	-4.319166	0.657952	-0.381622
C	-0.506602	1.179617	1.981799
C	-0.763253	2.843123	0.256824
C	3.173448	1.465300	-1.676852
C	0.616559	1.844425	2.447063
C	0.357332	3.506958	0.730836
C	1.052036	3.006445	1.822593
C	-5.709333	0.869800	-0.854477
H	0.012533	-0.407303	-0.383594
H	2.532891	-2.681732	0.876430
H	2.225324	-2.872940	-0.848867
H	-3.281636	-2.653836	1.179490
H	4.285497	-1.111773	0.414675
H	3.996982	-1.246108	-1.323853
H	-1.795249	-4.580038	1.530278
H	-0.848172	0.287250	2.489790
H	-1.295394	3.230011	-0.601998
H	1.148534	1.457610	3.305808
H	0.689289	4.413187	0.242069
H	1.927558	3.524116	2.191269
H	-5.480848	2.886265	-0.587665
H	-7.029455	2.383790	-1.173753

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	1.731663
F2	C23	1.352682
F3	C23	1.352618
F4	C27	1.328148
F5	C27	1.330548
F6	C27	1.330845
O7	C16	1.405005
O7	C20	1.398601
O8	C31	1.225412
N9	C13	1.417776
N9	N10	1.331544
N9	C17	1.355967
N10	C24	1.306800
N11	C24	1.344854
N11	C17	1.312652
N12	C31	1.331731
N12	H45	1.008001
N12	H44	1.006927
C13	C15	1.386104
C13	C18	1.385723
C14	C16	1.501428
C14	C19	1.391961
C14	C15	1.389346
C15	H32	1.079940
C16	H33	1.097148
C16	H34	1.098578
C17	C21	1.463584
C18	H35	1.080716
C18	C22	1.382844
C19	C22	1.384507
C20	C23	1.513556
C20	H37	1.096151
C20	H36	1.098338
C21	C26	1.393531
C21	C25	1.394387
C22	H38	1.081104
C23	C27	1.540328
C24	C31	1.483589
C25	H39	1.082148
C25	C28	1.385616
C26	H40	1.081865
C26	C29	1.386029
C28	H41	1.081696
C28	C30	1.389206
C29	C30	1.387465
C29	H42	1.081822
C30	H43	1.081871

Solvation input


CPCM Dielectric	-0.05196048Eh
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	-2061.56914953	Eh
Nuclear Repulsion	3395.72322820	Eh
Electronic Energy	-5457.29237773	Eh
One Electron Energy	-9589.42344887	Eh
Two Electron Energy	4132.13107114	Eh
Potential Energy	-4116.45489712	Eh
Kinetic Energy	2054.88574759	Eh
Virial Ratio	2.00325244
Dispersion correction	-0.025192601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.78371	23.54283	2.75912
y	2.13962	-1.68260	0.45702
z	11.25816	-10.15142	1.10674
μ [Debye]			7.64507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56914953	Eh
Final Single Point Energy	-2061.59434213
CPCM Dielectric	-0.05196048	Eh
Nuclear Repulsion	3395.7232282	Eh
Dispersion correction	-0.025192601	Eh

Report data

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