beflubutamid_CONF34_gas

Title:	beflubutamid_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358309
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_CONF34_gas
H	1.384729	-2.073736	-1.209221
C	1.316208	-1.967491	-0.135416
C	2.388414	-2.293862	0.675575
C	3.673436	-2.799384	0.087921
C	2.252195	-2.153432	2.051153
F	3.266757	-2.476385	2.855936
C	1.084407	-1.682770	2.603911
C	0.012600	-1.349133	1.787470
H	-0.887502	-0.973198	2.253633
C	0.124855	-1.498427	0.410737
O	-0.851758	-1.221001	-0.482988
F	3.632925	-2.810268	-1.247859
F	3.935931	-4.045655	0.485442
F	4.709257	-2.036155	0.441384
C	-2.104820	-0.761120	-0.015704
C	-3.073451	-0.852771	-1.192281
C	-4.517177	-0.552869	-0.816650
H	-3.002532	-1.866842	-1.591972
H	-2.744469	-0.179575	-1.988459
H	-5.166588	-0.718855	-1.675365
H	-4.657635	0.475847	-0.490387
H	-4.862786	-1.201733	-0.011272
C	-2.033063	0.669106	0.524201
H	-2.475413	-1.396808	0.797659
O	-2.797997	1.039130	1.392621
N	-1.109012	1.452859	-0.062856
H	-0.963492	5.861559	-3.320898
C	-1.547056	5.287531	-2.613182
C	-0.907059	4.489989	-1.673809
H	0.175877	4.448073	-1.655391
C	-1.639030	3.749424	-0.755302
C	-3.029814	3.820570	-0.785939
H	-3.608492	3.257198	-0.064162
C	-3.670311	4.613329	-1.723225
H	-4.750945	4.664664	-1.734887
C	-2.930421	5.348930	-2.640187
H	-3.432674	5.969952	-3.370054
H	1.008433	-1.573231	3.677055
C	-0.948627	2.857884	0.244279
H	-0.571599	1.075301	-0.825450
H	0.118964	3.083759	0.277825
H	-1.342193	3.025355	1.246019

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	1.081222
C2	C3	1.383420
C2	C10	1.391986
C3	C5	1.389421
C3	C4	1.500724
C4	F13	1.334211
C4	F12	1.336438
C4	F14	1.334309
C5	C7	1.375061
C5	F6	1.334657
C7	H38	1.081392
C7	C8	1.388042
C8	H9	1.081119
C8	C10	1.389346
C10	O11	1.352584
O11	C15	1.414217
C15	C23	1.530422
C15	H24	1.096813
C15	C16	1.526755
C16	H19	1.093308
C16	H18	1.092301
C16	C17	1.521639
C17	H21	1.088316
C17	H20	1.089347
C17	H22	1.090460
C23	O25	1.214988
C23	N26	1.346393
N26	C39	1.447118
N26	H40	1.006435
H27	C28	1.082089
C28	C36	1.384990
C28	C29	1.388557
C29	H30	1.083903
C29	C31	1.388479
C31	C32	1.392940
C31	C39	1.506872
C32	H33	1.083152
C32	C34	1.384633
C34	H35	1.081915
C34	C36	1.389016
C36	H37	1.081958
C39	H41	1.091740
C39	H42	1.089231

Total SCF energy

	Value	Units
Total Energy	-1300.90675449	Eh
Nuclear Repulsion	2190.06885463	Eh
Electronic Energy	-3490.97560912	Eh
One Electron Energy	-6135.24840834	Eh
Two Electron Energy	2644.27279922	Eh
Potential Energy	-2596.75123000	Eh
Kinetic Energy	1295.84447550	Eh
Virial Ratio	2.00390655
Dispersion correction	-0.019878556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.98006	47.11799	-0.86207
y	30.96750	-30.31351	0.65400
z	-11.57508	10.80253	-0.77255
μ [Debye]			3.37946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90675449	Eh
Final Single Point Energy	-1300.92663305
Nuclear Repulsion	2190.06885463	Eh
Dispersion correction	-0.019878556	Eh

Report data

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