beflubutamid_CONF5_gas

Title:	beflubutamid_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358296
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_CONF5_gas
H	0.312378	-2.305827	-1.333583
C	0.458625	-1.673673	-0.468527
C	1.733314	-1.308248	-0.068803
C	2.941565	-1.770620	-0.825971
C	1.875476	-0.489655	1.042659
F	3.091873	-0.095656	1.428185
C	0.780201	-0.057330	1.751268
C	-0.493600	-0.427919	1.352726
H	-1.330705	-0.056370	1.925717
C	-0.659337	-1.230420	0.229972
O	-1.857172	-1.620681	-0.271530
F	2.608370	-2.541048	-1.865733
F	3.765650	-2.485135	-0.057552
F	3.639789	-0.738268	-1.312122
C	-3.037699	-1.072881	0.282816
C	-4.220716	-1.756068	-0.387756
C	-4.253374	-3.259361	-0.151265
H	-4.208453	-1.540735	-1.459481
H	-5.127784	-1.295147	0.009108
H	-4.276063	-3.492911	0.914111
H	-3.385529	-3.755264	-0.582578
H	-5.143214	-3.697613	-0.601848
C	-3.092138	0.448820	0.099295
H	-3.084470	-1.265078	1.361997
O	-3.583805	1.162718	0.947086
N	-2.583868	0.894877	-1.070926
H	2.426164	1.980936	-1.211174
C	1.536972	2.347008	-0.715115
C	0.291525	2.131122	-1.280637
H	0.222822	1.605838	-2.227143
C	-0.866209	2.583627	-0.653006
C	-0.752767	3.255139	0.557695
H	-1.647051	3.596070	1.064213
C	0.495281	3.484069	1.122078
H	0.570183	4.016327	2.061528
C	1.641452	3.029983	0.488881
H	2.614179	3.203240	0.929864
H	0.917003	0.588523	2.606742
C	-2.217196	2.286001	-1.255370
H	-2.100814	0.224872	-1.646854
H	-2.989929	2.909798	-0.809720
H	-2.215382	2.494299	-2.326627

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	1.081355
C2	C10	1.390760
C2	C3	1.384972
C3	C5	1.387679
C3	C4	1.498987
C4	F12	1.336295
C4	F14	1.337763
C4	F13	1.334210
C5	C7	1.374285
C5	F6	1.335473
C7	H38	1.080591
C7	C8	1.385186
C8	C10	1.389983
C8	H9	1.080330
C10	O11	1.355956
O11	C15	1.414577
C15	H24	1.097159
C15	C16	1.521821
C15	C23	1.533694
C16	C17	1.522132
C16	H18	1.093212
C16	H19	1.092118
C17	H20	1.090911
C17	H22	1.089452
C17	H21	1.088626
C23	O25	1.212492
C23	N26	1.351563
N26	C39	1.450412
N26	H40	1.006946
H27	C28	1.082010
C28	C36	1.388156
C28	C29	1.384760
C29	H30	1.084674
C29	C31	1.392490
C31	C32	1.389098
C31	C39	1.508837
C32	H33	1.082838
C32	C34	1.388726
C34	C36	1.385944
C34	H35	1.082347
C36	H37	1.081981
C39	H42	1.091322
C39	H41	1.088505

Total SCF energy

	Value	Units
Total Energy	-1300.90510034	Eh
Nuclear Repulsion	2376.62325893	Eh
Electronic Energy	-3677.52835927	Eh
One Electron Energy	-6508.59689036	Eh
Two Electron Energy	2831.06853109	Eh
Potential Energy	-2596.76397534	Eh
Kinetic Energy	1295.85887500	Eh
Virial Ratio	2.00389412
Dispersion correction	-0.025812918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.02628	38.17441	-0.85187
y	9.28949	-9.31241	-0.02293
z	1.34695	-1.75954	-0.41260
μ [Debye]			2.40660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90510034	Eh
Final Single Point Energy	-1300.93091325
Nuclear Repulsion	2376.62325893	Eh
Dispersion correction	-0.025812918	Eh

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