beflubutamid_CONF82_water

Title:	beflubutamid_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358201
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_CONF82_water
H	-0.370197	-0.315815	1.105432
C	0.049957	-1.118231	0.517230
C	1.434538	-1.199862	0.386535
C	2.327931	-0.206759	1.066318
C	1.983911	-2.242986	-0.335883
F	3.314748	-2.342589	-0.449646
C	1.188958	-3.194582	-0.941699
C	-0.182671	-3.107430	-0.814948
H	-0.815470	-3.848476	-1.285720
C	-0.762025	-2.072298	-0.083520
O	-2.111755	-2.096860	0.000937
F	2.990173	-0.767110	2.088924
F	1.647040	0.826536	1.566134
F	3.250184	0.299107	0.240324
C	-2.810692	-0.974484	0.505247
C	-4.284714	-1.351907	0.564101
C	-4.567712	-2.499795	1.520697
H	-4.633917	-1.596545	-0.442094
H	-4.839331	-0.466380	0.880647
H	-4.245360	-2.258923	2.534519
H	-4.068121	-3.420012	1.219543
H	-5.636975	-2.707260	1.554819
C	-2.610348	0.204883	-0.448803
H	-2.468957	-0.728756	1.518709
O	-2.626140	0.024868	-1.661079
N	-2.472470	1.397570	0.136769
H	2.065796	1.783856	-2.355800
C	1.470573	2.349553	-1.650932
C	0.101468	2.140093	-1.583478
H	-0.359488	1.412699	-2.239429
C	-0.683262	2.864366	-0.686310
C	-0.068024	3.799747	0.139058
H	-0.666867	4.369535	0.839873
C	1.303243	4.014761	0.069944
H	1.765746	4.749135	0.716730
C	2.075614	3.288931	-0.824588
H	3.143467	3.455021	-0.881369
H	1.640652	-3.997761	-1.508520
C	-2.167505	2.619190	-0.584912
H	-2.338378	1.420344	1.137436
H	-2.646023	3.444944	-0.060210
H	-2.622934	2.563958	-1.572115

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	1.079992
C2	C3	1.393129
C2	C10	1.389410
C3	C4	1.498836
C3	C5	1.382681
C4	F13	1.334589
C4	F14	1.337429
C4	F12	1.341000
C5	F6	1.339399
C5	C7	1.380036
C7	H38	1.081855
C7	C8	1.380227
C8	C10	1.393605
C8	H9	1.082225
C10	O11	1.352593
O11	C15	1.415122
C15	H24	1.097392
C15	C16	1.522712
C15	C23	1.530116
C16	C17	1.520793
C16	H18	1.092803
C16	H19	1.091769
C17	H20	1.090764
C17	H22	1.089738
C17	H21	1.089534
C23	O25	1.225670
C23	N26	1.335817
N26	H40	1.009868
N26	C39	1.451269
H27	C28	1.082193
C28	C29	1.386677
C28	C36	1.389730
C29	H30	1.082522
C29	C31	1.394734
C31	C39	1.507770
C31	C32	1.390931
C32	C34	1.389741
C32	H33	1.083703
C34	H35	1.082380
C34	C36	1.386930
C36	H37	1.082183
C39	H41	1.089110
C39	H42	1.088594

Solvation input


CPCM Dielectric	-0.04423990Eh
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	-1300.91914229	Eh
Nuclear Repulsion	2358.78086983	Eh
Electronic Energy	-3659.70001212	Eh
One Electron Energy	-6474.29912510	Eh
Two Electron Energy	2814.59911298	Eh
Potential Energy	-2596.71277145	Eh
Kinetic Energy	1295.79362916	Eh
Virial Ratio	2.00395550
Dispersion correction	-0.023136081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.90455	34.37218	-1.53237
y	5.69828	-5.03487	0.66341
z	-2.25444	4.07698	1.82254
μ [Debye]			6.28288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91914229	Eh
Final Single Point Energy	-1300.94227837
CPCM Dielectric	-0.0442399	Eh
Nuclear Repulsion	2358.78086983	Eh
Dispersion correction	-0.023136081	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License