flupoxam_CONF113_water

Title:	flupoxam_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371734
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_CONF113_water
Cl	1.402162	-3.933468	1.165359
F	3.453602	2.123381	-0.163628
F	3.225663	0.660554	1.437977
F	5.163672	0.200043	-1.428882
F	5.111566	-0.883676	0.435036
F	5.790926	1.155025	0.396766
O	2.506671	-1.264079	-0.552399
O	-7.033231	-0.607160	-0.581259
N	-3.015756	-0.235729	-0.063531
N	-4.268698	-0.662781	-0.190441
N	-4.160004	1.548253	-0.508511
N	-6.908510	1.620636	-0.971643
C	-1.965121	-1.146624	0.204452
C	0.220836	-2.009704	-0.335490
C	-0.841287	-1.156016	-0.606392
C	1.457443	-1.972495	-1.190427
C	-2.954445	1.102894	-0.245093
C	-2.074078	-2.016281	1.276550
C	0.106666	-2.860756	0.762682
C	2.392314	0.124431	-0.708291
C	-1.749171	1.923481	-0.120918
C	-1.032761	-2.885098	1.550706
C	3.469623	0.798945	0.113248
C	-4.920936	0.438655	-0.459864
C	-1.481041	2.885377	-1.092222
C	-0.897627	1.789772	0.975386
C	4.911468	0.302894	-0.125458
C	-0.366003	3.700605	-0.972010
C	0.212267	2.611835	1.092612
C	0.481147	3.565759	0.119303
C	-6.388221	0.430300	-0.676235
H	-0.782090	-0.497574	-1.464545
H	1.830037	-2.978503	-1.382144
H	1.220796	-1.524453	-2.161055
H	-2.956004	-2.015650	1.902356
H	2.499192	0.423522	-1.757302
H	1.428795	0.514058	-0.354682
H	-1.107880	-3.567483	2.385886
H	-2.139483	2.990342	-1.944503
H	-1.107201	1.060810	1.747792
H	-0.159670	4.442008	-1.732290
H	0.864545	2.510439	1.949448
H	1.346146	4.208220	0.215248
H	-6.336132	2.446879	-1.029786
H	-7.900597	1.711769	-1.124303

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	1.729500
F2	C23	1.353162
F3	C23	1.354096
F4	C27	1.331578
F5	C27	1.327457
F6	C27	1.331274
O7	C20	1.401906
O7	C16	1.417679
O8	C31	1.225309
N9	C13	1.416114
N9	N10	1.329791
N9	C17	1.352270
N10	C24	1.308115
N11	C24	1.346325
N11	C17	1.311909
N12	H44	1.006814
N12	H45	1.007892
N12	C31	1.332241
C13	C18	1.384763
C13	C15	1.385842
C14	C19	1.394025
C14	C16	1.503828
C14	C15	1.389344
C15	H32	1.083271
C16	H33	1.089786
C16	H34	1.094926
C17	C21	1.463376
C18	H35	1.081400
C18	C22	1.383599
C19	C22	1.385593
C20	H36	1.096039
C20	H37	1.097824
C20	C23	1.513437
C21	C26	1.394592
C21	C25	1.393043
C22	H38	1.081119
C23	C27	1.543361
C24	C31	1.483176
C25	C28	1.386491
C25	H39	1.082103
C26	H40	1.082552
C26	C29	1.386144
C28	H41	1.081794
C28	C30	1.388096
C29	H42	1.081626
C29	C30	1.389100
C30	H43	1.081751

Solvation input


CPCM Dielectric	-0.05589503Eh
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	-2061.56967611	Eh
Nuclear Repulsion	3368.01391909	Eh
Electronic Energy	-5429.58359520	Eh
One Electron Energy	-9532.87005694	Eh
Two Electron Energy	4103.28646174	Eh
Potential Energy	-4116.45208464	Eh
Kinetic Energy	2054.88240853	Eh
Virial Ratio	2.00325433
Dispersion correction	-0.025951109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.62958	36.48972	0.86014
y	11.34548	-9.18200	2.16349
z	-6.70101	5.68927	-1.01173
μ [Debye]			6.45243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56967611	Eh
Final Single Point Energy	-2061.59562722
CPCM Dielectric	-0.05589503	Eh
Nuclear Repulsion	3368.01391909	Eh
Dispersion correction	-0.025951109	Eh

Report data

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