beflubutamid_CONF31_water

Title:	beflubutamid_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358215
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_CONF31_water
H	0.532966	-2.127012	-1.488046
C	0.637085	-1.759261	-0.475852
C	1.885318	-1.455665	0.044258
C	3.131999	-1.612128	-0.771354
C	1.969926	-0.969259	1.341722
F	3.172645	-0.668748	1.850946
C	0.847385	-0.787143	2.113602
C	-0.401153	-1.094683	1.591602
H	-1.264842	-0.948647	2.224404
C	-0.509055	-1.578658	0.293404
O	-1.684942	-1.896476	-0.308331
F	3.978419	-2.498703	-0.233476
F	3.797365	-0.454066	-0.873630
F	2.877272	-2.026148	-2.013314
C	-2.884355	-1.341804	0.210235
C	-4.032888	-1.924444	-0.602490
C	-5.389115	-1.395921	-0.163130
H	-4.005483	-3.008894	-0.481315
H	-3.875785	-1.718572	-1.663558
H	-5.514237	-0.337669	-0.392143
H	-5.544876	-1.529581	0.907396
H	-6.183218	-1.931746	-0.681767
C	-2.866035	0.186984	0.140693
H	-3.023639	-1.619654	1.259369
O	-3.288060	0.862437	1.072987
N	-2.427832	0.708680	-1.009398
H	2.154359	2.085843	0.141335
C	1.256214	2.669172	-0.019655
C	0.103836	2.038075	-0.470075
H	0.126995	0.972430	-0.656194
C	-1.062511	2.763921	-0.686415
C	-1.052554	4.135706	-0.446133
H	-1.955253	4.713677	-0.606915
C	0.098283	4.769416	-0.002304
H	0.087088	5.836210	0.179375
C	1.258112	4.036577	0.215456
H	2.155473	4.529371	0.564428
H	0.937064	-0.407766	3.122645
C	-2.317325	2.128654	-1.235601
H	-2.054458	0.089877	-1.713286
H	-3.195001	2.629605	-0.826496
H	-2.355578	2.285869	-2.314200

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	1.081951
C2	C10	1.392124
C2	C3	1.385919
C3	C5	1.388223
C3	C4	1.497971
C4	F13	1.339507
C4	F14	1.333703
C4	F12	1.338564
C5	F6	1.340205
C5	C7	1.374432
C7	C8	1.387772
C7	H38	1.081729
C8	C10	1.389674
C8	H9	1.080613
C10	O11	1.358604
O11	C15	1.419564
C15	H24	1.094204
C15	C16	1.522866
C15	C23	1.530479
C16	C17	1.520436
C16	H18	1.091543
C16	H19	1.092213
C17	H20	1.089954
C17	H21	1.090024
C17	H22	1.089354
C23	O25	1.226179
C23	N26	1.336749
N26	C39	1.442118
N26	H40	1.008853
H27	C28	1.082984
C28	C29	1.388934
C28	C36	1.387472
C29	H30	1.082024
C29	C31	1.390691
C31	C32	1.392706
C31	C39	1.509877
C32	H33	1.083867
C32	C34	1.386722
C34	C36	1.389128
C34	H35	1.082212
C36	H37	1.081612
C39	H42	1.090668
C39	H41	1.090245

Solvation input


CPCM Dielectric	-0.03893556Eh
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	-1300.91914509	Eh
Nuclear Repulsion	2316.18576234	Eh
Electronic Energy	-3617.10490744	Eh
One Electron Energy	-6387.94463821	Eh
Two Electron Energy	2770.83973077	Eh
Potential Energy	-2596.71224181	Eh
Kinetic Energy	1295.79309672	Eh
Virial Ratio	2.00395592
Dispersion correction	-0.023247607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.96861	42.47455	-1.49407
y	14.09509	-14.51317	-0.41808
z	-0.55684	-0.66077	-1.21761
μ [Debye]			5.01295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91914509	Eh
Final Single Point Energy	-1300.9423927
CPCM Dielectric	-0.03893556	Eh
Nuclear Repulsion	2316.18576234	Eh
Dispersion correction	-0.023247607	Eh

Report data

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