flupoxam_CONF131_water

Title:	flupoxam_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371730
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_CONF131_water
Cl	1.834587	-3.465124	1.178090
F	3.430609	1.765383	-0.000572
F	2.196114	0.267037	0.999716
F	4.787758	0.571052	1.886587
F	5.514557	-0.082040	-0.032470
F	4.312064	-1.401007	1.176382
O	2.751231	-1.524316	-1.200987
O	-6.899647	1.393494	-0.579142
N	-2.743076	0.039377	-0.036022
N	-3.963318	-0.418798	0.229848
N	-4.090032	1.583045	-0.753310
N	-6.714177	-0.615210	0.448045
C	-1.612060	-0.762058	0.258324
C	0.443516	-1.804630	-0.450346
C	-0.650017	-0.990397	-0.713485
C	1.473318	-2.040908	-1.521049
C	-2.825789	1.255422	-0.622621
C	-1.503850	-1.340445	1.511267
C	0.528974	-2.393908	0.809390
C	2.873964	-0.127963	-1.240178
C	-1.696737	2.098274	-1.014471
C	-0.428276	-2.168260	1.783795
C	3.218125	0.432379	0.128414
C	-4.738625	0.535267	-0.217914
C	-1.757350	2.776741	-2.230200
C	-0.597732	2.279217	-0.176208
C	4.479413	-0.139930	0.802993
C	-0.724638	3.619929	-2.608164
C	0.426570	3.132832	-0.555227
C	0.368477	3.800254	-1.771668
C	-6.219789	0.476763	-0.134584
H	-0.751305	-0.549387	-1.697263
H	1.617028	-3.110331	-1.680894
H	1.112338	-1.619415	-2.464347
H	-2.249900	-1.159311	2.272582
H	3.664242	0.151799	-1.942001
H	1.958759	0.375592	-1.573452
H	-0.343905	-2.634345	2.755615
H	-2.607944	2.639375	-2.884450
H	-0.550415	1.782092	0.783942
H	-0.776583	4.138311	-3.556253
H	1.264113	3.288144	0.109430
H	1.170933	4.464620	-2.063880
H	-6.118851	-1.348085	0.797913
H	-7.710865	-0.729742	0.545011

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	1.728603
F2	C23	1.355982
F3	C23	1.353149
F4	C27	1.332197
F5	C27	1.331493
F6	C27	1.325798
O7	C20	1.402284
O7	C16	1.415051
O8	C31	1.224841
N9	C13	1.417087
N9	N10	1.330264
N9	C17	1.352666
N10	C24	1.308370
N11	C24	1.343563
N11	C17	1.312527
N12	H44	1.006939
N12	H45	1.007922
N12	C31	1.332772
C13	C18	1.384235
C13	C15	1.386390
C14	C19	1.393372
C14	C16	1.504235
C14	C15	1.388536
C15	H32	1.082852
C16	H33	1.090811
C16	H34	1.094429
C17	C21	1.462431
C18	C22	1.384344
C18	H35	1.081203
C19	C22	1.384453
C20	H37	1.096467
C20	H36	1.093326
C20	C23	1.518379
C21	C25	1.393552
C21	C26	1.394000
C22	H38	1.081105
C23	C27	1.540598
C24	C31	1.484659
C25	H39	1.081861
C25	C28	1.385755
C26	H40	1.082248
C26	C29	1.386185
C28	H41	1.081800
C28	C30	1.388216
C29	C30	1.388724
C29	H42	1.080449
C30	H43	1.081992

Solvation input


CPCM Dielectric	-0.05722258Eh
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	-2061.56702069	Eh
Nuclear Repulsion	3432.06864106	Eh
Electronic Energy	-5493.63566175	Eh
One Electron Energy	-9661.27169429	Eh
Two Electron Energy	4167.63603254	Eh
Potential Energy	-4116.46739867	Eh
Kinetic Energy	2054.90037798	Eh
Virial Ratio	2.00324427
Dispersion correction	-0.026770925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.37341	32.82585	1.45244
y	8.73137	-10.35716	-1.62579
z	-15.00241	14.60929	-0.39312
μ [Debye]			5.63070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56702069	Eh
Final Single Point Energy	-2061.59379162
CPCM Dielectric	-0.05722258	Eh
Nuclear Repulsion	3432.06864106	Eh
Dispersion correction	-0.026770925	Eh

Report data

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