beflubutamid_CONF44_gas

Title:	beflubutamid_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358300
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_CONF44_gas
H	1.144058	-2.106699	-1.208761
C	1.152992	-1.961419	-0.137384
C	2.243519	-2.353919	0.619043
C	3.442844	-2.985155	-0.025866
C	2.206753	-2.159300	1.994164
F	3.239538	-2.542615	2.747082
C	1.120347	-1.571538	2.599073
C	0.031430	-1.171871	1.836931
H	-0.802548	-0.705186	2.342388
C	0.043075	-1.373315	0.462173
O	-0.959555	-1.032574	-0.379453
F	3.328236	-3.009366	-1.357171
F	3.613433	-4.245940	0.378050
F	4.561668	-2.315877	0.259606
C	-2.174954	-0.549439	0.155688
C	-3.235056	-0.654089	-0.933326
C	-3.502255	-2.088044	-1.365821
H	-2.936437	-0.044772	-1.790917
H	-4.149431	-0.207375	-0.538691
H	-2.618830	-2.552604	-1.800608
H	-4.293882	-2.119616	-2.113602
H	-3.823721	-2.702131	-0.523240
C	-2.074721	0.896313	0.646584
H	-2.491308	-1.159320	1.011126
O	-2.856240	1.307595	1.480530
N	-1.114011	1.637677	0.064531
H	-0.738196	5.972122	-3.293734
C	-1.362281	5.421476	-2.602136
C	-0.777801	4.635061	-1.617994
H	0.302581	4.579288	-1.548261
C	-1.562080	3.923081	-0.720274
C	-2.949162	4.010692	-0.818060
H	-3.569337	3.468332	-0.114716
C	-3.534117	4.792860	-1.799686
H	-4.612480	4.857335	-1.863493
C	-2.742031	5.500337	-2.695094
H	-3.201257	6.113367	-3.459360
H	1.121675	-1.421089	3.669924
C	-0.931035	3.047967	0.331912
H	-0.573758	1.226537	-0.678353
H	0.139617	3.251020	0.399138
H	-1.358408	3.256706	1.311982

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	1.081219
C2	C3	1.384011
C2	C10	1.391852
C3	C5	1.389311
C3	C4	1.500915
C4	F13	1.334851
C4	F12	1.336448
C4	F14	1.334614
C5	C7	1.375375
C5	F6	1.334339
C7	H38	1.081369
C7	C8	1.387924
C8	C10	1.389487
C8	H9	1.081111
C10	O11	1.352666
O11	C15	1.413149
C15	C23	1.530106
C15	H24	1.097182
C15	C16	1.523391
C16	H19	1.091500
C16	H18	1.093573
C16	C17	1.521405
C17	H21	1.089425
C17	H20	1.088713
C17	H22	1.091048
C23	O25	1.214657
C23	N26	1.345871
N26	C39	1.447028
N26	H40	1.006373
H27	C28	1.082128
C28	C36	1.385125
C28	C29	1.388741
C29	H30	1.084066
C29	C31	1.388492
C31	C32	1.393282
C31	C39	1.507029
C32	H33	1.083266
C32	C34	1.384756
C34	H35	1.082171
C34	C36	1.389129
C36	H37	1.082034
C39	H41	1.091808
C39	H42	1.089384

Total SCF energy

	Value	Units
Total Energy	-1300.90800679	Eh
Nuclear Repulsion	2184.41843215	Eh
Electronic Energy	-3485.32643895	Eh
One Electron Energy	-6123.88800635	Eh
Two Electron Energy	2638.56156741	Eh
Potential Energy	-2596.74830468	Eh
Kinetic Energy	1295.84029789	Eh
Virial Ratio	2.00391075
Dispersion correction	-0.019442726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.01456	43.28736	-0.72720
y	29.67100	-29.01464	0.65636
z	-11.35711	10.66051	-0.69660
μ [Debye]			3.05532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90800679	Eh
Final Single Point Energy	-1300.92744952
Nuclear Repulsion	2184.41843215	Eh
Dispersion correction	-0.019442726	Eh

Report data

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