beflubutamid_CONF32_gas

Title:	beflubutamid_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358311
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_CONF32_gas
H	-0.364267	-1.121974	1.226748
C	0.090974	-1.331948	0.269811
C	1.479499	-1.370041	0.187564
C	2.323465	-1.080877	1.394613
C	2.076775	-1.643792	-1.029340
F	3.407302	-1.684132	-1.123231
C	1.318159	-1.875201	-2.159997
C	-0.058710	-1.822707	-2.077455
H	-0.663350	-1.994462	-2.958119
C	-0.682299	-1.544130	-0.864221
O	-2.032994	-1.480411	-0.893768
F	1.573507	-0.789019	2.461119
F	3.125470	-0.029589	1.186523
F	3.100814	-2.111735	1.725071
C	-2.749212	-1.294775	0.311653
C	-4.221285	-1.553942	0.017055
C	-4.501565	-2.973863	-0.451031
H	-4.573129	-0.832844	-0.725923
H	-4.774885	-1.347832	0.935055
H	-4.180088	-3.706369	0.290746
H	-3.994770	-3.200854	-1.387549
H	-5.569827	-3.117661	-0.610441
C	-2.576364	0.106988	0.906313
H	-2.409353	-2.007600	1.073678
O	-2.714141	0.276462	2.099795
N	-2.316915	1.083751	0.015839
H	2.587370	2.294350	0.042926
C	1.668486	2.756253	-0.289664
C	0.459039	2.345244	0.244326
H	0.441491	1.572271	1.002911
C	-0.734612	2.927281	-0.175652
C	-0.691254	3.929109	-1.136278
H	-1.613362	4.390666	-1.470062
C	0.520356	4.347281	-1.671032
H	0.538512	5.130917	-2.417107
C	1.701408	3.758600	-1.250507
H	2.647659	4.079618	-1.665591
H	1.808171	-2.090680	-3.099653
C	-2.049485	2.456017	0.387433
H	-2.192049	0.835210	-0.951747
H	-2.050145	2.505377	1.476028
H	-2.859582	3.103756	0.040820

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	1.080306
C2	C3	1.391480
C2	C10	1.388885
C3	C4	1.500954
C3	C5	1.382944
C4	F12	1.336059
C4	F14	1.332720
C4	F13	1.338551
C5	F6	1.334446
C5	C7	1.381099
C7	H38	1.081433
C7	C8	1.380339
C8	H9	1.081970
C8	C10	1.392266
C10	O11	1.352520
O11	C15	1.414379
C15	C16	1.523468
C15	H24	1.097409
C15	C23	1.532461
C16	H18	1.093523
C16	H19	1.091640
C16	C17	1.521130
C17	H21	1.088775
C17	H22	1.089621
C17	H20	1.090938
C23	O25	1.213303
C23	N26	1.346968
N26	H40	1.006770
N26	C39	1.446622
H27	C28	1.080888
C28	C29	1.384498
C28	C36	1.388885
C29	H30	1.083165
C29	C31	1.392821
C31	C32	1.388647
C31	C39	1.506003
C32	H33	1.083850
C32	C34	1.388823
C34	C36	1.385016
C34	H35	1.082147
C36	H37	1.082007
C39	H42	1.093601
C39	H41	1.089714

Total SCF energy

	Value	Units
Total Energy	-1300.90685251	Eh
Nuclear Repulsion	2335.12517700	Eh
Electronic Energy	-3636.03202950	Eh
One Electron Energy	-6425.43637705	Eh
Two Electron Energy	2789.40434755	Eh
Potential Energy	-2596.74812441	Eh
Kinetic Energy	1295.84127191	Eh
Virial Ratio	2.00390911
Dispersion correction	-0.022711787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.91824	34.98400	-0.93424
y	8.94520	-8.90380	0.04140
z	-12.62612	10.85745	-1.76866
μ [Debye]			5.08531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90685251	Eh
Final Single Point Energy	-1300.92956429
Nuclear Repulsion	2335.125177	Eh
Dispersion correction	-0.022711787	Eh

Report data

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