beflubutamid_CONF16_water

Title:	beflubutamid_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358226
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_CONF16_water
H	0.399033	-2.113060	-1.173669
C	0.497221	-1.566673	-0.245237
C	1.735785	-1.128895	0.192709
C	2.978793	-1.421458	-0.588664
C	1.813611	-0.415296	1.381015
F	3.003231	0.032336	1.805280
C	0.692181	-0.152175	2.130047
C	-0.546618	-0.598701	1.694031
H	-1.408197	-0.380446	2.309363
C	-0.648527	-1.300997	0.499234
O	-1.810941	-1.760974	-0.027634
F	2.716524	-2.066556	-1.726669
F	3.826402	-2.189260	0.107957
F	3.644037	-0.306837	-0.916903
C	-3.038168	-1.310387	0.523051
C	-4.165906	-2.085843	-0.147962
C	-4.288793	-1.903758	-1.653018
H	-5.095389	-1.789344	0.341997
H	-4.021182	-3.141715	0.091317
H	-3.359436	-2.133511	-2.174970
H	-4.585710	-0.890555	-1.921642
H	-5.051679	-2.576432	-2.043659
C	-3.202339	0.205231	0.375024
H	-3.077287	-1.529092	1.595593
O	-3.851290	0.831735	1.205944
N	-2.621474	0.752767	-0.697733
H	2.089411	2.009480	-2.160210
C	1.379098	2.297417	-1.396210
C	0.022315	2.104007	-1.608019
H	-0.318974	1.663973	-2.538506
C	-0.908404	2.467969	-0.636568
C	-0.456429	3.038051	0.548710
H	-1.169501	3.322729	1.313253
C	0.901846	3.244322	0.758622
H	1.240877	3.693114	1.683394
C	1.822892	2.868200	-0.209194
H	2.880878	3.025410	-0.044595
H	0.776647	0.403540	3.053837
C	-2.370253	2.174108	-0.856442
H	-2.107254	0.144416	-1.318665
H	-2.990166	2.722763	-0.151022
H	-2.675294	2.477449	-1.858600

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	1.081742
C2	C3	1.384734
C2	C10	1.391962
C3	C5	1.388291
C3	C4	1.497066
C4	F13	1.339120
C4	F12	1.334163
C4	F14	1.338906
C5	F6	1.339989
C5	C7	1.374004
C7	C8	1.387126
C7	H38	1.081361
C8	H9	1.081012
C8	C10	1.389656
C10	O11	1.356604
O11	C15	1.418580
C15	H24	1.095312
C15	C16	1.524265
C15	C23	1.531653
C16	H19	1.092275
C16	C17	1.521003
C16	H18	1.091746
C17	H21	1.089449
C17	H22	1.089535
C17	H20	1.090378
C23	O25	1.226406
C23	N26	1.337164
N26	C39	1.452071
N26	H40	1.009985
H27	C28	1.082196
C28	C36	1.389875
C28	C29	1.386770
C29	H30	1.084396
C29	C31	1.393708
C31	C39	1.507216
C31	C32	1.390740
C32	C34	1.389792
C32	H33	1.083531
C34	C36	1.387970
C34	H35	1.082386
C36	H37	1.082193
C39	H41	1.087627
C39	H42	1.090590

Solvation input


CPCM Dielectric	-0.03499809Eh
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	-1300.91740757	Eh
Nuclear Repulsion	2383.51221957	Eh
Electronic Energy	-3684.42962714	Eh
One Electron Energy	-6522.66967491	Eh
Two Electron Energy	2838.24004777	Eh
Potential Energy	-2596.71416900	Eh
Kinetic Energy	1295.79676143	Eh
Virial Ratio	2.00395174
Dispersion correction	-0.025727973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.07065	38.18776	-0.88288
y	9.04154	-9.34274	-0.30121
z	-3.97372	3.11118	-0.86254
μ [Debye]			3.22936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91740757	Eh
Final Single Point Energy	-1300.94313555
CPCM Dielectric	-0.03499809	Eh
Nuclear Repulsion	2383.51221957	Eh
Dispersion correction	-0.025727973	Eh

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