tetflupyrolimet_CONF42_water

Title:	tetflupyrolimet_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370245
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tetflupyrolimet_CONF42_water
F	-2.102973	-1.211931	3.244751
F	-0.902985	0.531263	2.871684
F	-2.968194	0.748241	3.415405
F	1.647216	-1.180054	2.547613
O	2.499028	0.204083	-3.288666
O	1.309501	-2.533073	-1.708961
N	0.317321	0.443088	-3.937333
N	2.213739	-1.253333	-0.112237
C	-0.797601	-0.540609	-2.131430
C	0.657367	-0.247191	-1.750403
C	-1.007048	0.349067	-3.365289
C	1.294475	0.151750	-3.076062
C	-1.837545	-0.326488	-1.063300
C	1.412403	-1.432313	-1.185519
C	0.515770	1.014330	-5.245379
C	-1.515822	-0.248268	0.285265
C	-3.179654	-0.219805	-1.428951
C	-2.504668	-0.045528	1.243078
C	-4.165402	-0.028468	-0.475697
C	-3.835978	0.063083	0.868635
C	2.434347	-0.078225	0.633604
C	-2.122379	0.009622	2.689185
C	2.147212	-0.068739	1.993683
C	2.971059	1.075188	0.072478
C	2.358922	1.040297	2.785172
C	3.168279	2.209298	0.845584
C	2.866023	2.191266	2.200106
H	-0.861720	-1.579477	-2.468208
H	0.709777	0.629963	-1.097439
H	-1.698765	-0.091111	-4.083158
H	-1.385400	1.339813	-3.096688
H	1.569817	0.990312	-5.509414
H	0.173037	2.050131	-5.271856
H	-0.041175	0.448330	-5.991593
H	-3.464034	-0.284910	-2.472138
H	2.629887	-2.103923	0.247865
H	-5.199485	0.056640	-0.781307
H	-4.616645	0.220397	1.600497
H	3.230931	1.080469	-0.977488
H	2.120155	1.004141	3.840189
H	3.572596	3.101916	0.388838
H	3.026073	3.071142	2.808343
H	-0.486786	-0.347976	0.601265

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.342096
F2	C22	1.338782
F3	C22	1.337294
F4	C23	1.338602
O5	C12	1.224290
O6	C14	1.223214
N7	C12	1.334727
N7	C15	1.441070
N7	C11	1.445693
N8	C21	1.409193
N8	H36	1.013092
N8	C14	1.351335
C9	C13	1.506065
C9	H28	1.093973
C9	C11	1.535513
C9	C10	1.532386
C10	H29	1.094764
C10	C12	1.523953
C10	C14	1.514492
C11	H31	1.094018
C11	H30	1.089755
C13	C16	1.388615
C13	C17	1.395112
C15	H32	1.086879
C15	H33	1.091353
C15	H34	1.089669
C16	H43	1.081070
C16	C18	1.391519
C17	C19	1.384558
C17	H35	1.083213
C18	C20	1.387224
C18	C22	1.496801
C19	C20	1.387130
C19	H37	1.081651
C20	H38	1.081578
C21	C23	1.390090
C21	C24	1.390426
C23	C25	1.378853
C24	C26	1.386649
C24	H39	1.081661
C25	C27	1.387149
C25	H40	1.082302
C26	C27	1.387953
C26	H41	1.081136
C27	H42	1.081550

Solvation input


CPCM Dielectric	-0.05139130Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1393.21717336	Eh
Nuclear Repulsion	2610.97925707	Eh
Electronic Energy	-4004.19643043	Eh
One Electron Energy	-7101.20049560	Eh
Two Electron Energy	3097.00406517	Eh
Potential Energy	-2780.95477424	Eh
Kinetic Energy	1387.73760089	Eh
Virial Ratio	2.00394857
Dispersion correction	-0.024384586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.40938	-5.44543	-2.03605
y	10.03310	-7.60010	2.43300
z	-32.08577	31.40990	-0.67586
μ [Debye]			8.24490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.21717336	Eh
Final Single Point Energy	-1393.24155794
CPCM Dielectric	-0.0513913	Eh
Nuclear Repulsion	2610.97925707	Eh
Dispersion correction	-0.024384586	Eh

Report data

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