beflubutamid_CONF9_water

Title:	beflubutamid_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358198
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_CONF9_water
H	0.348510	-2.223139	-1.351430
C	0.485894	-1.634148	-0.454546
C	1.755973	-1.315235	-0.002846
C	2.976028	-1.782250	-0.734555
C	1.884453	-0.544335	1.144203
F	3.105491	-0.199318	1.575521
C	0.782756	-0.117456	1.845300
C	-0.488241	-0.448180	1.398485
H	-1.330760	-0.105441	1.981647
C	-0.640547	-1.198923	0.238109
O	-1.831962	-1.559704	-0.299376
F	3.758884	-2.546789	0.038139
F	3.728953	-0.757352	-1.153674
F	2.668707	-2.506432	-1.812189
C	-3.028550	-1.031003	0.247707
C	-4.193237	-1.707061	-0.461132
C	-4.240548	-3.208388	-0.222732
H	-4.146201	-1.492832	-1.531585
H	-5.111049	-1.246263	-0.090031
H	-5.124074	-3.637690	-0.694452
H	-4.289367	-3.439014	0.842438
H	-3.371069	-3.717788	-0.637035
C	-3.089162	0.489572	0.091062
H	-3.091023	-1.249758	1.319842
O	-3.583045	1.183654	0.972952
N	-2.607289	0.975449	-1.059522
H	2.381246	2.013584	-1.147196
C	1.493000	2.389269	-0.655694
C	0.248746	2.191746	-1.233879
H	0.172954	1.666194	-2.179140
C	-0.907441	2.663435	-0.613557
C	-0.794076	3.334967	0.598574
H	-1.684229	3.704169	1.093286
C	0.453334	3.539239	1.178135
H	0.527772	4.064446	2.121544
C	1.598110	3.066019	0.554054
H	2.568643	3.221465	1.006881
H	0.906772	0.479036	2.738916
C	-2.253705	2.375310	-1.227683
H	-2.148319	0.328396	-1.684875
H	-3.028037	3.002655	-0.790678
H	-2.240466	2.584017	-2.296557

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	1.081751
C2	C10	1.392143
C2	C3	1.385222
C3	C5	1.387990
C3	C4	1.497343
C4	F14	1.334234
C4	F13	1.339019
C4	F12	1.339567
C5	C7	1.373863
C5	F6	1.340151
C7	H38	1.081542
C7	C8	1.387247
C8	C10	1.390426
C8	H9	1.080456
C10	O11	1.355921
O11	C15	1.417973
C15	H24	1.096006
C15	C16	1.521842
C15	C23	1.529823
C16	C17	1.520873
C16	H18	1.092692
C16	H19	1.091984
C17	H21	1.090944
C17	H20	1.089696
C17	H22	1.089555
C23	O25	1.226132
C23	N26	1.338701
N26	C39	1.453585
N26	H40	1.010147
H27	C28	1.082448
C28	C36	1.390154
C28	C29	1.386175
C29	H30	1.084190
C29	C31	1.394295
C31	C32	1.390348
C31	C39	1.507512
C32	H33	1.083246
C32	C34	1.390557
C34	C36	1.387057
C34	H35	1.082314
C36	H37	1.082197
C39	H42	1.089140
C39	H41	1.088175

Solvation input


CPCM Dielectric	-0.03457758Eh
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	-1300.91981489	Eh
Nuclear Repulsion	2365.90505479	Eh
Electronic Energy	-3666.82486967	Eh
One Electron Energy	-6487.54440841	Eh
Two Electron Energy	2820.71953873	Eh
Potential Energy	-2596.71552215	Eh
Kinetic Energy	1295.79570726	Eh
Virial Ratio	2.00395441
Dispersion correction	-0.025363176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.41887	38.32399	-1.09488
y	9.88807	-10.10081	-0.21275
z	0.41117	-1.40535	-0.99418
μ [Debye]			3.79777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91981489	Eh
Final Single Point Energy	-1300.94517806
CPCM Dielectric	-0.03457758	Eh
Nuclear Repulsion	2365.90505479	Eh
Dispersion correction	-0.025363176	Eh

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