beflubutamid_CONF6_gas

Title:	beflubutamid_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358292
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_CONF6_gas
H	0.310237	-2.335365	-1.293570
C	0.460255	-1.690460	-0.438480
C	1.736192	-1.293524	-0.068921
C	2.934022	-1.707564	-0.874125
C	1.879837	-0.459184	1.030826
F	3.092779	-0.024507	1.382654
C	0.788163	-0.044932	1.757598
C	-0.485098	-0.442578	1.384788
H	-1.320861	-0.078338	1.964846
C	-0.654691	-1.260481	0.273799
O	-1.855714	-1.673574	-0.203673
F	2.613279	-2.611346	-1.804648
F	3.892885	-2.246054	-0.121681
F	3.473761	-0.662096	-1.514692
C	-3.030870	-1.060378	0.293193
C	-4.224294	-1.740292	-0.362687
C	-4.344709	-3.215036	-0.007904
H	-4.166581	-1.613081	-1.446830
H	-5.119214	-1.205768	-0.036787
H	-5.233825	-3.646681	-0.466180
H	-4.430546	-3.356144	1.070061
H	-3.484421	-3.785909	-0.352388
C	-3.039625	0.448856	0.023771
H	-3.108099	-1.188489	1.379922
O	-3.537521	1.219351	0.816514
N	-2.493702	0.820488	-1.154900
H	0.321417	4.072733	2.098635
C	0.345531	3.526668	1.164446
C	-0.841264	3.244746	0.502012
H	-1.786244	3.557819	0.927204
C	-0.828116	2.554868	-0.704311
C	0.393354	2.140256	-1.227605
H	0.423062	1.600135	-2.167545
C	1.578907	2.413465	-0.565542
H	2.518972	2.077621	-0.982483
C	1.556952	3.111773	0.633687
H	2.482328	3.329195	1.150514
H	0.926472	0.613315	2.603397
C	-2.114661	2.198057	-1.406280
H	-2.007673	0.115230	-1.683691
H	-2.927541	2.847298	-1.084803
H	-2.012693	2.323536	-2.485303

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	1.081474
C2	C10	1.391161
C2	C3	1.386415
C3	C5	1.387876
C3	C4	1.501526
C4	F13	1.332502
C4	F12	1.336253
C4	F14	1.339645
C5	F6	1.335648
C5	C7	1.375338
C7	C8	1.385028
C7	H38	1.080645
C8	C10	1.389973
C8	H9	1.080573
C10	O11	1.356865
O11	C15	1.415584
C15	H24	1.096976
C15	C16	1.522078
C15	C23	1.533118
C16	H19	1.092158
C16	H18	1.093105
C16	C17	1.521591
C17	H21	1.090545
C17	H20	1.089432
C17	H22	1.088421
C23	O25	1.212437
C23	N26	1.351076
N26	C39	1.450710
N26	H40	1.006595
H27	C28	1.082348
C28	C36	1.386140
C28	C29	1.388085
C29	C31	1.389719
C29	H30	1.082493
C31	C39	1.508401
C31	C32	1.392023
C32	C34	1.385102
C32	H33	1.084482
C34	C36	1.387900
C34	H35	1.081829
C36	H37	1.081990
C39	H42	1.091070
C39	H41	1.088869

Total SCF energy

	Value	Units
Total Energy	-1300.90489643	Eh
Nuclear Repulsion	2379.30072720	Eh
Electronic Energy	-3680.20562363	Eh
One Electron Energy	-6513.98077926	Eh
Two Electron Energy	2833.77515563	Eh
Potential Energy	-2596.75227316	Eh
Kinetic Energy	1295.84737673	Eh
Virial Ratio	2.00390287
Dispersion correction	-0.025930702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.17379	38.31511	-0.85868
y	8.84266	-8.94672	-0.10406
z	2.16958	-2.50564	-0.33606
μ [Debye]			2.35867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90489643	Eh
Final Single Point Energy	-1300.93082713
Nuclear Repulsion	2379.3007272	Eh
Dispersion correction	-0.025930702	Eh

Report data

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