flupoxam_CONF104_water

Title:	flupoxam_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371738
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_CONF104_water
Cl	1.481851	-3.764184	1.179478
F	3.556210	2.111122	-0.188702
F	3.271288	0.628778	1.385438
F	5.849164	1.027385	0.386546
F	5.206872	0.178014	-1.484710
F	5.091168	-0.981223	0.329193
O	2.501528	-1.231906	-0.645195
O	-7.077580	-0.612660	-0.416876
N	-3.049987	-0.204491	-0.045591
N	-4.302656	-0.644398	-0.118498
N	-4.213859	1.547982	-0.561393
N	-6.966091	1.574405	-0.995990
C	-1.977884	-1.089329	0.226762
C	0.208339	-1.925453	-0.350474
C	-0.881283	-1.107908	-0.620046
C	1.412823	-1.904192	-1.251053
C	-3.001048	1.121396	-0.300317
C	-2.032425	-1.914531	1.336804
C	0.149932	-2.732671	0.783935
C	2.420386	0.161378	-0.767975
C	-1.791773	1.943876	-0.243816
C	-0.961208	-2.747843	1.611051
C	3.521157	0.781803	0.063422
C	-4.965708	0.439309	-0.432989
C	-1.518042	2.825539	-1.285832
C	-0.929691	1.873825	0.849650
C	4.943631	0.235237	-0.182055
C	-0.382605	3.620233	-1.240759
C	0.201244	2.674092	0.890981
C	0.479531	3.543755	-0.155638
C	-6.437059	0.413051	-0.614496
H	-0.862222	-0.484588	-1.505369
H	1.752483	-2.916984	-1.467561
H	1.149906	-1.437857	-2.206825
H	-2.890703	-1.909753	1.994538
H	2.527823	0.483188	-1.810328
H	1.469395	0.566679	-0.397474
H	-0.993816	-3.394302	2.476871
H	-2.184024	2.883161	-2.136621
H	-1.145826	1.208996	1.676089
H	-0.170345	4.297453	-2.056891
H	0.864196	2.618785	1.744013
H	1.363281	4.166446	-0.122290
H	-6.395392	2.391328	-1.139497
H	-7.960727	1.654580	-1.138322

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	1.730457
F2	C23	1.353471
F3	C23	1.354097
F4	C27	1.330712
F5	C27	1.330218
F6	C27	1.327749
O7	C20	1.401035
O7	C16	1.415737
O8	C31	1.225318
N9	C13	1.416517
N9	N10	1.329667
N9	C17	1.351021
N10	C24	1.308802
N11	C24	1.345704
N11	C17	1.311887
N12	H44	1.006804
N12	H45	1.007962
N12	C31	1.331974
C13	C18	1.384242
C13	C15	1.385627
C14	C19	1.393519
C14	C16	1.504087
C14	C15	1.388641
C15	H32	1.082907
C16	H33	1.089951
C16	H34	1.095488
C17	C21	1.463561
C18	H35	1.081332
C18	C22	1.384603
C19	C22	1.385274
C20	H36	1.096177
C20	C23	1.512562
C20	H37	1.098146
C21	C26	1.394188
C21	C25	1.392141
C22	H38	1.081026
C23	C27	1.543511
C24	C31	1.482737
C25	C28	1.386646
C25	H39	1.081986
C26	H40	1.082457
C26	C29	1.386055
C28	H41	1.081551
C28	C30	1.388026
C29	H42	1.081771
C29	C30	1.388945
C30	H43	1.081605

Solvation input


CPCM Dielectric	-0.05604833Eh
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	-2061.56967852	Eh
Nuclear Repulsion	3370.37015825	Eh
Electronic Energy	-5431.93983678	Eh
One Electron Energy	-9537.58273788	Eh
Two Electron Energy	4105.64290110	Eh
Potential Energy	-4116.47257276	Eh
Kinetic Energy	2054.90289424	Eh
Virial Ratio	2.00324433
Dispersion correction	-0.026038315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.15096	36.99442	0.84346
y	11.63564	-9.44482	2.19082
z	-7.44374	6.19332	-1.25041
μ [Debye]			6.76073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56967852	Eh
Final Single Point Energy	-2061.59571684
CPCM Dielectric	-0.05604833	Eh
Nuclear Repulsion	3370.37015825	Eh
Dispersion correction	-0.026038315	Eh

Report data

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