flupoxam_CONF199_water

Title:	flupoxam_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371708
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_CONF199_water
Cl	1.249074	-4.527760	-0.504574
F	4.096613	0.740081	2.074040
F	4.352743	-0.639873	0.418501
F	3.772693	2.802824	0.384936
F	3.803917	1.492680	-1.329656
F	5.544161	1.665960	-0.072878
O	1.814421	-0.716677	1.670482
O	-6.688049	1.700644	0.719849
N	-2.868684	-0.345691	-0.074420
N	-4.123082	-0.687439	0.201134
N	-3.930065	1.537935	0.118077
N	-6.825872	-0.558446	0.746434
C	-1.867334	-1.339527	-0.194052
C	0.319270	-2.153611	0.397153
C	-0.678873	-1.195114	0.503478
C	1.630852	-2.004690	1.127036
C	-2.759299	1.001135	-0.131791
C	-2.104623	-2.449227	-0.987027
C	0.059438	-3.274868	-0.386575
C	2.192116	0.280103	0.753493
C	-1.539826	1.737957	-0.467133
C	-1.133283	-3.430579	-1.072598
C	3.698237	0.481413	0.807436
C	-4.723658	0.469723	0.309900
C	-1.178108	2.838274	0.306506
C	-0.765328	1.382679	-1.570472
C	4.215477	1.633979	-0.071206
C	-0.049471	3.574698	-0.019312
C	0.359022	2.126166	-1.894301
C	0.719291	3.221541	-1.120203
C	-6.171728	0.595487	0.612123
H	-0.533419	-0.335488	1.143887
H	1.663159	-2.699547	1.969622
H	2.451818	-2.281036	0.460513
H	-3.030348	-2.554765	-1.535481
H	1.888341	0.049182	-0.271725
H	1.697095	1.211507	1.038673
H	-1.304362	-4.307797	-1.680974
H	-1.774444	3.112940	1.166620
H	-1.048319	0.541502	-2.190521
H	0.228576	4.425590	0.588067
H	0.949836	1.853398	-2.758396
H	1.593829	3.803199	-1.378912
H	-6.361089	-1.445916	0.646324
H	-7.813281	-0.556140	0.948717

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	1.731732
F2	C23	1.352737
F3	C23	1.355334
F4	C27	1.330534
F5	C27	1.331557
F6	C27	1.329070
O7	C20	1.406091
O7	C16	1.409968
O8	C31	1.224567
N9	N10	1.328998
N9	C13	1.415883
N9	C17	1.352478
N10	C24	1.308260
N11	C17	1.311976
N11	C24	1.344494
N12	H44	1.006801
N12	H45	1.007919
N12	C31	1.333231
C13	C18	1.384395
C13	C15	1.385584
C14	C19	1.392465
C14	C16	1.508361
C14	C15	1.387916
C15	H32	1.081775
C16	H34	1.092980
C16	H33	1.092621
C17	C21	1.463720
C18	H35	1.081160
C18	C22	1.383429
C19	C22	1.384723
C20	C23	1.520472
C20	H36	1.093927
C20	H37	1.092651
C21	C25	1.392858
C21	C26	1.394068
C22	H38	1.081157
C23	C27	1.538817
C24	C31	1.484608
C25	C28	1.386470
C25	H39	1.082060
C26	H40	1.082646
C26	C29	1.386290
C28	H41	1.081775
C28	C30	1.388408
C29	H42	1.081723
C29	C30	1.388837
C30	H43	1.081699

Solvation input


CPCM Dielectric	-0.05510767Eh
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	-2061.57029306	Eh
Nuclear Repulsion	3374.38456129	Eh
Electronic Energy	-5435.95485435	Eh
One Electron Energy	-9544.68075936	Eh
Two Electron Energy	4108.72590501	Eh
Potential Energy	-4116.45088418	Eh
Kinetic Energy	2054.88059112	Eh
Virial Ratio	2.00325552
Dispersion correction	-0.026775666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.49786	33.59079	1.09293
y	1.04662	-3.48076	-2.43414
z	-2.75038	1.58661	-1.16377
μ [Debye]			7.39915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57029306	Eh
Final Single Point Energy	-2061.59706872
CPCM Dielectric	-0.05510767	Eh
Nuclear Repulsion	3374.38456129	Eh
Dispersion correction	-0.026775666	Eh

Report data

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