beflubutamid_CONF4_gas

Title:	beflubutamid_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358304
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_CONF4_gas
H	0.544432	-2.342019	-1.321958
C	0.638692	-1.707683	-0.451273
C	1.885757	-1.296128	-0.009790
C	3.135472	-1.719515	-0.723603
C	1.959913	-0.479157	1.109849
F	3.148431	-0.048479	1.542026
C	0.825172	-0.088607	1.780382
C	-0.420545	-0.506053	1.340092
H	-1.289736	-0.169103	1.886146
C	-0.518242	-1.313902	0.213410
O	-1.681792	-1.762748	-0.320244
F	3.923502	-2.464576	0.055088
F	3.854229	-0.666958	-1.126843
F	2.858701	-2.445008	-1.811951
C	-2.906489	-1.281048	0.202292
C	-4.023072	-2.037811	-0.507662
C	-5.406286	-1.694303	0.026489
H	-3.832989	-3.105924	-0.379969
H	-3.974150	-1.838422	-1.581359
H	-5.673569	-0.653660	-0.150573
H	-5.475165	-1.870543	1.100243
H	-6.159463	-2.314242	-0.457947
C	-3.034647	0.234953	0.016436
H	-2.974430	-1.476946	1.279482
O	-3.556963	0.930495	0.861948
N	-2.550107	0.701927	-1.155802
H	0.196377	3.968574	2.160750
C	0.215448	3.453454	1.208995
C	-0.977480	3.149590	0.567088
H	-1.922097	3.413259	1.025794
C	-0.971008	2.499819	-0.661047
C	0.250429	2.146064	-1.227934
H	0.274407	1.638531	-2.186224
C	1.442101	2.437494	-0.585088
H	2.382944	2.147564	-1.034351
C	1.426449	3.097023	0.636447
H	2.356628	3.329700	1.137875
H	0.908270	0.558955	2.641548
C	-2.260799	2.111804	-1.339817
H	-2.027822	0.057370	-1.726650
H	-3.096349	2.692436	-0.952322
H	-2.206926	2.304349	-2.412445

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	1.081369
C2	C10	1.391173
C2	C3	1.385444
C3	C5	1.387996
C3	C4	1.500191
C4	F14	1.336953
C4	F13	1.336821
C4	F12	1.335091
C5	F6	1.335977
C5	C7	1.374693
C7	C8	1.385614
C7	H38	1.080670
C8	C10	1.389812
C8	H9	1.080372
C10	O11	1.356502
O11	C15	1.415967
C15	H24	1.096964
C15	C16	1.524297
C15	C23	1.532718
C16	H19	1.093149
C16	H18	1.092384
C16	C17	1.522037
C17	H20	1.088912
C17	H21	1.090299
C17	H22	1.089164
C23	O25	1.213047
C23	N26	1.351660
N26	C39	1.450970
N26	H40	1.007027
H27	C28	1.082382
C28	C36	1.386138
C28	C29	1.388328
C29	C31	1.389446
C29	H30	1.082697
C31	C39	1.508259
C31	C32	1.392269
C32	C34	1.385014
C32	H33	1.084659
C34	C36	1.388298
C34	H35	1.082166
C36	H37	1.082036
C39	H42	1.091103
C39	H41	1.088774

Total SCF energy

	Value	Units
Total Energy	-1300.90480920	Eh
Nuclear Repulsion	2369.73094844	Eh
Electronic Energy	-3670.63575764	Eh
One Electron Energy	-6494.89288933	Eh
Two Electron Energy	2824.25713169	Eh
Potential Energy	-2596.74554117	Eh
Kinetic Energy	1295.84073198	Eh
Virial Ratio	2.00390795
Dispersion correction	-0.025733866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.03510	42.08026	-0.95484
y	11.83569	-11.83822	-0.00254
z	0.84534	-1.27879	-0.43345
μ [Debye]			2.66539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.9048092	Eh
Final Single Point Energy	-1300.93054306
Nuclear Repulsion	2369.73094844	Eh
Dispersion correction	-0.025733866	Eh

Report data

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