beflubutamid_CONF99_water

Title:	beflubutamid_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358197
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_CONF99_water
H	-0.377235	-0.706505	1.307159
C	0.049299	-1.217601	0.456571
C	1.426612	-1.159889	0.261550
C	2.281114	-0.401048	1.229933
C	1.987239	-1.854699	-0.795491
F	3.312743	-1.836150	-0.985892
C	1.204264	-2.585126	-1.666732
C	-0.163089	-2.626865	-1.478147
H	-0.783985	-3.192973	-2.159935
C	-0.748935	-1.949730	-0.411415
O	-2.091559	-2.080440	-0.281326
F	2.881101	-1.222732	2.102104
F	1.564191	0.466393	1.950315
F	3.246728	0.296258	0.626707
C	-2.815777	-1.099781	0.444397
C	-4.268426	-1.543644	0.489348
C	-4.463854	-2.849563	1.243247
H	-4.655555	-1.625778	-0.528848
H	-4.836138	-0.748708	0.978114
H	-4.091918	-2.776026	2.266241
H	-3.954308	-3.682884	0.760347
H	-5.522594	-3.102163	1.294734
C	-2.679803	0.233401	-0.291138
H	-2.444528	-1.023320	1.472561
O	-2.865223	0.285586	-1.502253
N	-2.381688	1.287876	0.472361
H	1.860818	1.636529	-2.393977
C	1.393940	2.192929	-1.591428
C	0.034344	2.052804	-1.360653
H	-0.543369	1.388603	-1.990493
C	-0.588338	2.762827	-0.333210
C	0.181142	3.613134	0.453312
H	-0.289097	4.171177	1.254377
C	1.543489	3.759945	0.219459
H	2.125973	4.430861	0.837495
C	2.153432	3.049512	-0.803314
H	3.213233	3.163535	-0.990122
H	1.663758	-3.113210	-2.491476
C	-2.063000	2.599939	-0.059647
H	-2.128794	1.117804	1.435096
H	-2.389790	3.343799	0.665692
H	-2.648709	2.762071	-0.963283

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	1.080116
C2	C3	1.392248
C2	C10	1.388017
C3	C4	1.497925
C3	C5	1.383618
C4	F13	1.336182
C4	F12	1.340086
C4	F14	1.335113
C5	F6	1.339238
C5	C7	1.380447
C7	H38	1.081763
C7	C8	1.380927
C8	C10	1.392711
C8	H9	1.082047
C10	O11	1.355230
O11	C15	1.418752
C15	H24	1.095807
C15	C16	1.519613
C15	C23	1.528684
C16	C17	1.520520
C16	H18	1.092400
C16	H19	1.092297
C17	H20	1.090991
C17	H22	1.089673
C17	H21	1.089612
C23	O25	1.226337
C23	N26	1.335560
N26	C39	1.451242
N26	H40	1.009821
H27	C28	1.082424
C28	C36	1.389851
C28	C29	1.386143
C29	C31	1.395530
C29	H30	1.082411
C31	C39	1.508641
C31	C32	1.390589
C32	C34	1.390047
C32	H33	1.083624
C34	C36	1.386654
C34	H35	1.082305
C36	H37	1.082163
C39	H41	1.089145
C39	H42	1.088990

Solvation input


CPCM Dielectric	-0.04407752Eh
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	-1300.91788553	Eh
Nuclear Repulsion	2376.62475658	Eh
Electronic Energy	-3677.54264211	Eh
One Electron Energy	-6509.85466800	Eh
Two Electron Energy	2832.31202590	Eh
Potential Energy	-2596.72669282	Eh
Kinetic Energy	1295.80880729	Eh
Virial Ratio	2.00394277
Dispersion correction	-0.023898315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.62448	33.50360	-1.12088
y	4.59438	-4.25612	0.33826
z	-2.77455	4.55959	1.78504
μ [Debye]			5.42611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91788553	Eh
Final Single Point Energy	-1300.94178384
CPCM Dielectric	-0.04407752	Eh
Nuclear Repulsion	2376.62475658	Eh
Dispersion correction	-0.023898315	Eh

Report data

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