beflubutamid_CONF8_water

Title:	beflubutamid_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358203
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_CONF8_water
H	0.362731	-2.261963	-1.271004
C	0.492868	-1.641467	-0.394467
C	1.758521	-1.285043	0.041331
C	2.982870	-1.755877	-0.680603
C	1.876790	-0.474520	1.161921
F	3.092013	-0.089497	1.575480
C	0.769812	-0.044987	1.853074
C	-0.496271	-0.412684	1.422246
H	-1.343267	-0.066135	1.996584
C	-0.638738	-1.202311	0.286754
O	-1.825746	-1.598214	-0.235540
F	2.681664	-2.497835	-1.747847
F	3.767715	-2.504802	0.105185
F	3.731635	-0.734048	-1.114010
C	-3.026785	-1.050239	0.282761
C	-4.186030	-1.753675	-0.408252
C	-4.226252	-3.247364	-0.123493
H	-4.136791	-1.573399	-1.484921
H	-5.107151	-1.285793	-0.054494
H	-4.272936	-3.445646	0.948347
H	-3.354595	-3.764948	-0.523032
H	-5.108010	-3.695232	-0.581187
C	-3.083955	0.463792	0.067971
H	-3.096681	-1.228515	1.361963
O	-3.565046	1.195358	0.926366
N	-2.609483	0.902745	-1.104565
H	0.505304	4.132523	1.962708
C	0.437527	3.567300	1.041907
C	-0.806561	3.332736	0.466057
H	-1.700756	3.718625	0.941114
C	-0.911408	2.610695	-0.717887
C	0.249845	2.117721	-1.312364
H	0.180599	1.550933	-2.234279
C	1.490897	2.346769	-0.738214
H	2.383444	1.955399	-1.209818
C	1.587566	3.074812	0.442330
H	2.555751	3.254553	0.891801
H	0.886141	0.583018	2.725899
C	-2.254105	2.294475	-1.327208
H	-2.158796	0.230750	-1.709197
H	-3.031663	2.939019	-0.921173
H	-2.234843	2.458683	-2.403892

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	1.081789
C2	C10	1.391924
C2	C3	1.385220
C3	C5	1.388041
C3	C4	1.497299
C4	F12	1.334255
C4	F14	1.338890
C4	F13	1.339527
C5	C7	1.373896
C5	F6	1.340164
C7	H38	1.081548
C7	C8	1.387004
C8	C10	1.390378
C8	H9	1.080446
C10	O11	1.355920
O11	C15	1.418241
C15	H24	1.096059
C15	C16	1.521897
C15	C23	1.530259
C16	C17	1.521122
C16	H18	1.092767
C16	H19	1.092027
C17	H20	1.091025
C17	H22	1.089755
C17	H21	1.089638
C23	O25	1.226164
C23	N26	1.338897
N26	C39	1.453539
N26	H40	1.010087
H27	C28	1.082564
C28	C36	1.387309
C28	C29	1.390819
C29	C31	1.390705
C29	H30	1.083593
C31	C39	1.508013
C31	C32	1.394609
C32	C34	1.386478
C32	H33	1.084422
C34	C36	1.390351
C34	H35	1.082692
C36	H37	1.082457
C39	H42	1.089304
C39	H41	1.088530

Solvation input


CPCM Dielectric	-0.03453753Eh
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	-1300.91956489	Eh
Nuclear Repulsion	2369.70392625	Eh
Electronic Energy	-3670.62349114	Eh
One Electron Energy	-6495.17035138	Eh
Two Electron Energy	2824.54686024	Eh
Potential Energy	-2596.70865866	Eh
Kinetic Energy	1295.78909376	Eh
Virial Ratio	2.00395934
Dispersion correction	-0.025518730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.44896	38.32993	-1.11902
y	9.29064	-9.57935	-0.28872
z	0.04725	-1.03820	-0.99095
μ [Debye]			3.86951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91956489	Eh
Final Single Point Energy	-1300.94508362
CPCM Dielectric	-0.03453753	Eh
Nuclear Repulsion	2369.70392625	Eh
Dispersion correction	-0.025518730	Eh

Report data

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