beflubutamid_CONF11_water

Title:	beflubutamid_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358234
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H17F4NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
beflubutamid_CONF11_water
H	-0.343757	-1.118983	1.126244
C	0.179110	-1.192290	0.184124
C	1.552403	-0.952650	0.162441
C	2.264889	-0.630937	1.442892
C	2.235697	-1.076719	-1.033344
F	3.556897	-0.862418	-1.079526
C	1.581021	-1.416565	-2.201540
C	0.219385	-1.641110	-2.177575
H	-0.300457	-1.900444	-3.090780
C	-0.490475	-1.532047	-0.983793
O	-1.822712	-1.780745	-1.061250
F	1.424372	-0.167543	2.373318
F	3.221599	0.287506	1.294489
F	2.855608	-1.716527	1.962466
C	-2.651803	-1.488267	0.053702
C	-4.056365	-1.960213	-0.299463
C	-5.059436	-1.712341	0.816263
H	-4.002366	-3.030250	-0.510164
H	-4.387917	-1.470469	-1.218277
H	-4.729302	-2.152355	1.757966
H	-6.017989	-2.162760	0.561407
H	-5.238467	-0.650251	0.984941
C	-2.616899	0.003928	0.387005
H	-2.309453	-2.028899	0.942839
O	-2.575023	0.384142	1.551999
N	-2.660910	0.833317	-0.662166
H	1.905859	2.060921	-2.553189
C	1.339737	2.249756	-1.650221
C	-0.042622	2.146377	-1.667907
H	-0.549134	1.877663	-2.588114
C	-0.788496	2.389865	-0.515941
C	-0.123048	2.722983	0.658630
H	-0.689559	2.907424	1.563445
C	1.262714	2.829280	0.678269
H	1.768088	3.093659	1.598170
C	1.996559	2.595114	-0.475348
H	3.075126	2.679906	-0.462259
H	2.135700	-1.498701	-3.126749
C	-2.286633	2.232060	-0.551495
H	-2.606391	0.427831	-1.585633
H	-2.747503	2.663522	0.335156
H	-2.705527	2.752030	-1.411792

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.079979
C2	C3	1.394213
C2	C10	1.388456
C3	C5	1.382818
C3	C4	1.500230
C4	F12	1.336748
C4	F14	1.340676
C4	F13	1.334487
C5	C7	1.381585
C5	F6	1.339264
C7	H38	1.081863
C7	C8	1.380235
C8	H9	1.082328
C8	C10	1.393166
C10	O11	1.357463
O11	C15	1.419878
C15	H24	1.095468
C15	C16	1.523238
C15	C23	1.529364
C16	H18	1.091920
C16	H19	1.092701
C16	C17	1.520670
C17	H22	1.090202
C17	H20	1.090599
C17	H21	1.089336
C23	O25	1.226184
C23	N26	1.338127
N26	H40	1.010041
N26	C39	1.452175
H27	C28	1.082360
C28	C29	1.386332
C28	C36	1.389609
C29	C31	1.393786
C29	H30	1.084224
C31	C39	1.506845
C31	C32	1.390470
C32	C34	1.389972
C32	H33	1.083348
C34	H35	1.082366
C34	C36	1.387153
C36	H37	1.081974
C39	H42	1.089014
C39	H41	1.088444

Solvation input


CPCM Dielectric	-0.03756995Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.91834335	Eh
Nuclear Repulsion	2426.83176215	Eh
Electronic Energy	-3727.75010549	Eh
One Electron Energy	-6610.36367491	Eh
Two Electron Energy	2882.61356942	Eh
Potential Energy	-2596.71575198	Eh
Kinetic Energy	1295.79740863	Eh
Virial Ratio	2.00395196
Dispersion correction	-0.026709552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.65153	35.17835	-1.47318
y	4.97821	-5.38153	-0.40332
z	-11.10867	8.33476	-2.77392
μ [Debye]			8.04893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91834335	Eh
Final Single Point Energy	-1300.9450529
CPCM Dielectric	-0.03756995	Eh
Nuclear Repulsion	2426.83176215	Eh
Dispersion correction	-0.026709552	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License