beflubutamid_CONF45_water

Title:	beflubutamid_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358212
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_CONF45_water
H	1.089370	-2.055576	-1.207592
C	1.090546	-1.955326	-0.130463
C	2.194071	-2.330144	0.616487
C	3.417868	-2.891169	-0.038509
C	2.150287	-2.184627	1.996680
F	3.212401	-2.545518	2.730669
C	1.040502	-1.675120	2.626336
C	-0.064635	-1.296544	1.875595
H	-0.919893	-0.897390	2.402513
C	-0.040773	-1.435977	0.493238
O	-1.053777	-1.094565	-0.338596
F	3.308648	-2.922715	-1.367108
F	3.662554	-4.144444	0.364184
F	4.509866	-2.170815	0.245962
C	-2.265882	-0.598532	0.196970
C	-3.318772	-0.676732	-0.901835
C	-3.606250	-2.099125	-1.352594
H	-3.005746	-0.061292	-1.749198
H	-4.232997	-0.227623	-0.510066
H	-3.921910	-2.723588	-0.515215
H	-2.739175	-2.569735	-1.815609
H	-4.410332	-2.103755	-2.088455
C	-2.154513	0.844153	0.685233
H	-2.594278	-1.210881	1.044529
O	-2.979383	1.266211	1.491982
N	-1.177280	1.578707	0.150606
H	-0.335304	6.140656	-2.961109
C	-1.036645	5.499990	-2.442443
C	-0.594049	4.689411	-1.403820
H	0.451359	4.703400	-1.119309
C	-1.478134	3.860368	-0.723471
C	-2.819686	3.850395	-1.103249
H	-3.526702	3.217317	-0.580120
C	-3.262990	4.654652	-2.141932
H	-4.307477	4.639231	-2.424957
C	-2.372009	5.482798	-2.815304
H	-2.719944	6.111147	-3.624672
H	1.028613	-1.566830	3.702481
C	-0.988763	2.991376	0.406307
H	-0.592675	1.161690	-0.559201
H	0.072976	3.172051	0.576706
H	-1.502578	3.244396	1.332663

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	1.081785
C2	C3	1.384265
C2	C10	1.392339
C3	C5	1.388533
C3	C4	1.497147
C4	F13	1.338929
C4	F12	1.333454
C4	F14	1.338766
C5	C7	1.373931
C5	F6	1.340548
C7	H38	1.081645
C7	C8	1.388618
C8	C10	1.389576
C8	H9	1.080941
C10	O11	1.354506
O11	C15	1.414948
C15	C23	1.527136
C15	H24	1.095980
C15	C16	1.523832
C16	H18	1.093058
C16	C17	1.519549
C16	H19	1.091325
C17	H20	1.091237
C17	H22	1.089982
C17	H21	1.089805
C23	O25	1.228571
C23	N26	1.334309
N26	C39	1.447949
N26	H40	1.009699
H27	C28	1.082288
C28	C29	1.389844
C28	C36	1.386549
C29	H30	1.083522
C29	C31	1.389890
C31	C32	1.394307
C31	C39	1.506993
C32	C34	1.386438
C32	H33	1.083662
C34	H35	1.082263
C34	C36	1.390361
C36	H37	1.082108
C39	H41	1.090399
C39	H42	1.089110

Solvation input


CPCM Dielectric	-0.03482814Eh
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	-1300.92067686	Eh
Nuclear Repulsion	2185.23941891	Eh
Electronic Energy	-3486.16009576	Eh
One Electron Energy	-6125.55982315	Eh
Two Electron Energy	2639.39972738	Eh
Potential Energy	-2596.70868919	Eh
Kinetic Energy	1295.78801233	Eh
Virial Ratio	2.00396104
Dispersion correction	-0.019451449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.72798	43.15227	-0.57572
y	28.83149	-28.12666	0.70482
z	-11.21255	10.25653	-0.95602
μ [Debye]			3.35498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92067686	Eh
Final Single Point Energy	-1300.9401283
CPCM Dielectric	-0.03482814	Eh
Nuclear Repulsion	2185.23941891	Eh
Dispersion correction	-0.019451449	Eh

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