beflubutamid_CONF188_water

Title:	beflubutamid_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358222
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_CONF188_water
H	0.441031	-3.264878	-0.200542
C	0.771849	-2.286467	0.121225
C	2.121134	-1.979060	0.186180
C	3.169095	-2.993961	-0.152771
C	2.500755	-0.706926	0.592408
F	3.803444	-0.395053	0.644641
C	1.568384	0.238534	0.947357
C	0.218322	-0.077390	0.896563
H	-0.487012	0.684708	1.197519
C	-0.186017	-1.337161	0.468678
O	-1.473932	-1.741340	0.370569
F	3.939388	-2.601155	-1.174129
F	2.644921	-4.171929	-0.493950
F	3.985949	-3.217277	0.884514
C	-2.510337	-0.806312	0.583924
C	-3.832946	-1.564546	0.566167
C	-4.185043	-2.222686	-0.758649
H	-4.617707	-0.862488	0.853974
H	-3.794567	-2.312299	1.361548
H	-5.102557	-2.801266	-0.649596
H	-3.409065	-2.907457	-1.099090
H	-4.359972	-1.491121	-1.548489
C	-2.459808	0.269206	-0.503449
H	-2.400908	-0.338647	1.570064
O	-1.905554	0.055795	-1.575220
N	-3.084677	1.407685	-0.188904
H	1.456157	3.839756	-0.447911
C	0.418816	4.072171	-0.244035
C	-0.581777	3.251861	-0.743815
H	-0.314657	2.384978	-1.335781
C	-1.923846	3.537992	-0.493474
C	-2.240911	4.661985	0.261544
H	-3.279948	4.894547	0.463048
C	-1.240425	5.487121	0.761183
H	-1.503869	6.358586	1.346585
C	0.091844	5.192873	0.511118
H	0.872730	5.833799	0.899168
H	1.883398	1.223757	1.265358
C	-3.011607	2.618137	-0.986047
H	-3.428224	1.510154	0.755699
H	-3.977973	3.119818	-0.938327
H	-2.848014	2.340250	-2.025715

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	1.081787
C2	C3	1.385384
C2	C10	1.392628
C3	C5	1.388329
C3	C4	1.497710
C4	F13	1.333705
C4	F12	1.338215
C4	F14	1.339060
C5	F6	1.340519
C5	C7	1.374481
C7	C8	1.387464
C7	H38	1.082138
C8	H9	1.081140
C8	C10	1.390539
C10	O11	1.353407
O11	C15	1.412067
C15	C16	1.524641
C15	H24	1.096885
C15	C23	1.530252
C16	H18	1.091590
C16	H19	1.092355
C16	C17	1.520611
C17	H21	1.089474
C17	H22	1.090704
C17	H20	1.090174
C23	O25	1.225330
C23	N26	1.336239
N26	H40	1.010346
N26	C39	1.451196
H27	C28	1.082432
C28	C36	1.390374
C28	C29	1.387038
C29	H30	1.083173
C29	C31	1.394880
C31	C39	1.507311
C31	C32	1.390663
C32	C34	1.389770
C32	H33	1.083645
C34	C36	1.387103
C34	H35	1.082381
C36	H37	1.082198
C39	H42	1.088528
C39	H41	1.089874

Solvation input


CPCM Dielectric	-0.04500316Eh
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	-1300.91873010	Eh
Nuclear Repulsion	2241.99097320	Eh
Electronic Energy	-3542.90970331	Eh
One Electron Energy	-6240.39734945	Eh
Two Electron Energy	2697.48764614	Eh
Potential Energy	-2596.71201647	Eh
Kinetic Energy	1295.79328637	Eh
Virial Ratio	2.00395545
Dispersion correction	-0.021252888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.26485	43.07471	-3.19014
y	26.75234	-24.45562	2.29672
z	1.44821	0.76279	2.21100
μ [Debye]			11.46360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.9187301	Eh
Final Single Point Energy	-1300.93998299
CPCM Dielectric	-0.04500316	Eh
Nuclear Repulsion	2241.9909732	Eh
Dispersion correction	-0.021252888	Eh

Report data

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