flupoxam_CONF58_water

Title:	flupoxam_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371650
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_CONF58_water
Cl	1.406576	-3.899142	1.360706
F	3.249150	1.895093	0.017921
F	4.187764	0.874363	1.702828
F	5.952968	1.098648	-0.166895
F	4.610839	0.512002	-1.738971
F	5.258364	-0.937660	-0.281613
O	2.129595	-0.543462	-0.803600
O	-7.016597	-0.701536	-0.650522
N	-3.021031	-0.256634	-0.017572
N	-4.265489	-0.705151	-0.160711
N	-4.172535	1.491023	-0.573476
N	-6.903418	1.513247	-1.114879
C	-1.963329	-1.146540	0.289423
C	0.267596	-1.948725	-0.162404
C	-0.802416	-1.110661	-0.460441
C	1.522081	-1.808197	-0.985269
C	-2.970153	1.073406	-0.256935
C	-2.103412	-2.044397	1.337493
C	0.120078	-2.831543	0.903045
C	2.594985	-0.328601	0.503124
C	-1.778005	1.914339	-0.148108
C	-1.057262	-2.895170	1.637223
C	3.706585	0.696144	0.450473
C	-4.921168	0.375163	-0.497913
C	-0.925961	1.822379	0.952314
C	-1.513411	2.842156	-1.152612
C	4.902839	0.333338	-0.456083
C	0.183988	2.647366	1.037137
C	-0.399236	3.662755	-1.062938
C	0.451557	3.565255	0.029215
C	-6.380402	0.339677	-0.762905
H	-0.717757	-0.430864	-1.299345
H	2.234349	-2.609199	-0.769882
H	1.269965	-1.870476	-2.044337
H	-3.012203	-2.081695	1.922359
H	1.809082	0.056838	1.164649
H	2.988135	-1.242252	0.961109
H	-1.154386	-3.596279	2.454626
H	-1.134262	1.122826	1.751798
H	-2.170549	2.915456	-2.009165
H	0.837006	2.576321	1.896597
H	-0.194563	4.376416	-1.849768
H	1.319049	4.208035	0.098245
H	-6.336506	2.342740	-1.182553
H	-7.890526	1.591707	-1.302653

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	1.733291
F2	C23	1.354189
F3	C23	1.353399
F4	C27	1.331202
F5	C27	1.327775
F6	C27	1.331268
O7	C16	1.414790
O7	C20	1.403667
O8	C31	1.225356
N9	C13	1.415949
N9	N10	1.330538
N9	C17	1.352364
N10	C24	1.307937
N11	C24	1.345847
N11	C17	1.311611
N12	H44	1.006989
N12	H45	1.007868
N12	C31	1.332178
C13	C18	1.387163
C13	C15	1.382499
C14	C19	1.391514
C14	C16	1.506847
C14	C15	1.391439
C15	H32	1.083075
C16	H34	1.090443
C16	H33	1.093308
C17	C21	1.462952
C18	H35	1.081370
C18	C22	1.381334
C19	C22	1.388955
C20	H36	1.097188
C20	H37	1.095023
C20	C23	1.512788
C21	C25	1.394763
C21	C26	1.392797
C22	H38	1.081265
C23	C27	1.544181
C24	C31	1.483524
C25	H39	1.082561
C25	C28	1.385563
C26	C29	1.386654
C26	H40	1.082075
C28	H41	1.081735
C28	C30	1.389252
C29	H42	1.081806
C29	C30	1.387859
C30	H43	1.081884

Solvation input


CPCM Dielectric	-0.05289289Eh
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	-2061.56769706	Eh
Nuclear Repulsion	3359.53167020	Eh
Electronic Energy	-5421.09936727	Eh
One Electron Energy	-9515.93934127	Eh
Two Electron Energy	4094.83997400	Eh
Potential Energy	-4116.45231414	Eh
Kinetic Energy	2054.88461707	Eh
Virial Ratio	2.00325229
Dispersion correction	-0.025939963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.18873	36.48593	1.29720
y	8.85954	-7.70547	1.15406
z	-1.68519	2.10891	0.42373
μ [Debye]			4.54274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56769706	Eh
Final Single Point Energy	-2061.59363703
CPCM Dielectric	-0.05289289	Eh
Nuclear Repulsion	3359.5316702	Eh
Dispersion correction	-0.025939963	Eh

Report data

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