beflubutamid_CONF15_water

Title:	beflubutamid_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358227
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_CONF15_water
H	0.295102	-2.307811	-1.132946
C	0.475160	-1.666929	-0.280210
C	1.750956	-1.208069	0.006656
C	2.921863	-1.597140	-0.841962
C	1.932747	-0.376750	1.102860
F	3.158419	0.085663	1.384250
C	0.877624	-0.003585	1.900991
C	-0.397818	-0.466882	1.614073
H	-1.206250	-0.159908	2.262466
C	-0.602242	-1.300850	0.520513
O	-1.810561	-1.801979	0.152231
F	3.628463	-0.534397	-1.244639
F	2.551636	-2.254543	-1.942466
F	3.768893	-2.394605	-0.178377
C	-2.983499	-1.194925	0.670678
C	-4.183215	-2.012544	0.207975
C	-4.386414	-2.103471	-1.296329
H	-5.067317	-1.577947	0.678672
H	-4.076794	-3.013378	0.632553
H	-5.219103	-2.771697	-1.514631
H	-3.511043	-2.501408	-1.809545
H	-4.626695	-1.136844	-1.737979
C	-3.080618	0.276186	0.262972
H	-2.974032	-1.216202	1.765127
O	-3.632217	1.079849	1.007824
N	-2.555520	0.599759	-0.924093
H	0.538144	4.077617	1.768883
C	0.459956	3.491569	0.862352
C	-0.792528	3.142333	0.372311
H	-1.683998	3.459876	0.899359
C	-0.910837	2.393958	-0.794550
C	0.247061	1.988385	-1.455189
H	0.167025	1.402076	-2.363488
C	1.498265	2.334320	-0.967252
H	2.388310	2.018232	-1.494952
C	1.607673	3.089470	0.193780
H	2.583265	3.362869	0.574001
H	1.041617	0.651678	2.745786
C	-2.259975	1.966991	-1.313575
H	-2.086563	-0.121444	-1.452209
H	-3.047361	2.624914	-0.951118
H	-2.281443	2.012707	-2.401631

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	1.081808
C2	C10	1.391390
C2	C3	1.385821
C3	C5	1.387733
C3	C4	1.497515
C4	F14	1.339312
C4	F13	1.334300
C4	F12	1.338228
C5	F6	1.339880
C5	C7	1.374609
C7	C8	1.386982
C7	H38	1.081639
C8	C10	1.390383
C8	H9	1.080837
C10	O11	1.358969
O11	C15	1.418832
C15	C16	1.523783
C15	H24	1.094697
C15	C23	1.529648
C16	H18	1.091818
C16	H19	1.092365
C16	C17	1.520687
C17	H21	1.089963
C17	H22	1.089568
C17	H20	1.089749
C23	O25	1.226760
C23	N26	1.337741
N26	C39	1.452021
N26	H40	1.009436
H27	C28	1.082296
C28	C36	1.387778
C28	C29	1.389540
C29	C31	1.391268
C29	H30	1.083204
C31	C39	1.507269
C31	C32	1.393435
C32	C34	1.386818
C32	H33	1.084053
C34	C36	1.389322
C34	H35	1.081924
C36	H37	1.082171
C39	H42	1.089228
C39	H41	1.088216

Solvation input


CPCM Dielectric	-0.03477494Eh
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	-1300.91774607	Eh
Nuclear Repulsion	2387.62494951	Eh
Electronic Energy	-3688.54269558	Eh
One Electron Energy	-6530.94606371	Eh
Two Electron Energy	2842.40336813	Eh
Potential Energy	-2596.72049129	Eh
Kinetic Energy	1295.80274521	Eh
Virial Ratio	2.00394736
Dispersion correction	-0.026236267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.33641	38.39072	-0.94570
y	9.70822	-10.19230	-0.48408
z	-0.55398	-0.13057	-0.68455
μ [Debye]			3.21242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91774607	Eh
Final Single Point Energy	-1300.94398234
CPCM Dielectric	-0.03477494	Eh
Nuclear Repulsion	2387.62494951	Eh
Dispersion correction	-0.026236267	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License