beflubutamid_CONF31_octanol

Title:	beflubutamid_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358270
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_CONF31_octanol
H	0.556263	-2.125433	-1.492111
C	0.651672	-1.773736	-0.473328
C	1.896084	-1.521903	0.078457
C	3.153281	-1.743503	-0.704683
C	1.968391	-1.061726	1.386706
F	3.167677	-0.817444	1.931303
C	0.834755	-0.855458	2.135654
C	-0.411954	-1.114425	1.582904
H	-1.284724	-0.949598	2.199051
C	-0.505894	-1.572049	0.273969
O	-1.666382	-1.849595	-0.364129
F	3.910217	-2.703814	-0.157943
F	3.905435	-0.636731	-0.762491
F	2.907697	-2.113246	-1.963769
C	-2.886913	-1.375792	0.179880
C	-3.998276	-1.927181	-0.705608
C	-5.389675	-1.516111	-0.249976
H	-3.916934	-3.016537	-0.692605
H	-3.833805	-1.608610	-1.738505
H	-5.570432	-0.448498	-0.376240
H	-5.561098	-1.764476	0.798785
H	-6.141728	-2.041948	-0.837367
C	-2.923676	0.154475	0.238417
H	-3.031661	-1.746338	1.200435
O	-3.423252	0.729480	1.193923
N	-2.425250	0.780137	-0.837524
H	2.173138	2.211152	0.089902
C	1.276059	2.793854	-0.080920
C	0.083309	2.141743	-0.374684
H	0.074466	1.060694	-0.424239
C	-1.080210	2.865946	-0.605114
C	-1.028240	4.257418	-0.530382
H	-1.928244	4.837293	-0.703908
C	0.159787	4.909477	-0.239018
H	0.180521	5.990899	-0.186944
C	1.320214	4.177929	-0.014217
H	2.249660	4.685743	0.210616
H	0.915634	-0.495878	3.153024
C	-2.391898	2.213767	-0.983255
H	-2.047215	0.225944	-1.590814
H	-3.203185	2.647754	-0.397029
H	-2.614474	2.446208	-2.027611

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	1.081995
C2	C10	1.392512
C2	C3	1.384358
C3	C5	1.388707
C3	C4	1.497651
C4	F13	1.339411
C4	F14	1.335035
C4	F12	1.339430
C5	F6	1.339607
C5	C7	1.374264
C7	C8	1.388121
C7	H38	1.082073
C8	C10	1.389804
C8	H9	1.080987
C10	O11	1.353120
O11	C15	1.417791
C15	H24	1.095349
C15	C16	1.524220
C15	C23	1.531827
C16	C17	1.520714
C16	H18	1.092466
C16	H19	1.093350
C17	H20	1.090144
C17	H21	1.091316
C17	H22	1.089549
C23	O25	1.221965
C23	N26	1.340720
N26	C39	1.441404
N26	H40	1.008705
H27	C28	1.083269
C28	C36	1.386385
C28	C29	1.390755
C29	H30	1.082220
C29	C31	1.389728
C31	C32	1.394446
C31	C39	1.512896
C32	H33	1.084608
C32	C34	1.386175
C34	H35	1.082874
C34	C36	1.390068
C36	H37	1.082726
C39	H42	1.092817
C39	H41	1.090959

Solvation input


CPCM Dielectric	-0.03099046Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.92886246	Eh
Nuclear Repulsion	2297.27782711	Eh
Electronic Energy	-3598.20668957	Eh
One Electron Energy	-6349.91178405	Eh
Two Electron Energy	2751.70509448	Eh
Potential Energy	-2596.69422102	Eh
Kinetic Energy	1295.76535856	Eh
Virial Ratio	2.00398491
Dispersion correction	-0.022536774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.03764	42.54888	-1.48876
y	15.35023	-15.52692	-0.17668
z	-1.46038	0.31037	-1.15001
μ [Debye]			4.80269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92886246	Eh
Final Single Point Energy	-1300.95139923
CPCM Dielectric	-0.03099046	Eh
Nuclear Repulsion	2297.27782711	Eh
Dispersion correction	-0.022536774	Eh

Report data

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