beflubutamid_CONF8_octanol

Title:	beflubutamid_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358241
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_CONF8_octanol
H	0.341416	-2.274083	-1.261970
C	0.473111	-1.656900	-0.383035
C	1.738524	-1.289979	0.044393
C	2.962523	-1.736398	-0.693214
C	1.858338	-0.483634	1.168020
F	3.072998	-0.093327	1.577039
C	0.752429	-0.066942	1.868804
C	-0.513283	-0.444260	1.445484
H	-1.359775	-0.104062	2.024792
C	-0.657475	-1.232491	0.309224
O	-1.843283	-1.634858	-0.205144
F	2.663001	-2.491527	-1.752187
F	3.775942	-2.461622	0.084211
F	3.677627	-0.697514	-1.143466
C	-3.041072	-1.065446	0.295255
C	-4.204256	-1.759703	-0.398368
C	-4.262413	-3.252315	-0.110855
H	-4.150356	-1.581687	-1.475692
H	-5.121941	-1.281260	-0.048901
H	-4.301276	-3.449539	0.961884
H	-3.402420	-3.783577	-0.518306
H	-5.155627	-3.689340	-0.557802
C	-3.078727	0.447773	0.064416
H	-3.124939	-1.230520	1.375778
O	-3.590449	1.188369	0.891860
N	-2.544362	0.868951	-1.089915
H	0.498715	4.136749	1.967001
C	0.446538	3.582001	1.038708
C	-0.790127	3.316232	0.462364
H	-1.694460	3.665709	0.946042
C	-0.875682	2.609545	-0.732516
C	0.299165	2.164386	-1.336410
H	0.248391	1.612443	-2.268526
C	1.533827	2.424595	-0.761599
H	2.437282	2.073538	-1.243742
C	1.610435	3.136513	0.429425
H	2.573815	3.341515	0.878649
H	0.869654	0.557465	2.744305
C	-2.211662	2.259236	-1.339939
H	-2.098869	0.188414	-1.687357
H	-3.000537	2.897449	-0.945279
H	-2.192749	2.404842	-2.419893

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	1.082028
C2	C10	1.391966
C2	C3	1.385134
C3	C5	1.388195
C3	C4	1.497173
C4	F12	1.334675
C4	F14	1.339172
C4	F13	1.338652
C5	C7	1.373960
C5	F6	1.339789
C7	H38	1.081724
C7	C8	1.386937
C8	C10	1.390391
C8	H9	1.080685
C10	O11	1.353741
O11	C15	1.417508
C15	H24	1.096272
C15	C16	1.521875
C15	C23	1.531188
C16	C17	1.521163
C16	H18	1.093262
C16	H19	1.092328
C17	H20	1.091410
C17	H22	1.090222
C17	H21	1.089882
C23	O25	1.222704
C23	N26	1.339932
N26	C39	1.451239
N26	H40	1.009223
H27	C28	1.082680
C28	C36	1.387206
C28	C29	1.390017
C29	C31	1.390850
C29	H30	1.083465
C31	C39	1.508815
C31	C32	1.393958
C32	C34	1.386545
C32	H33	1.084463
C34	C36	1.389689
C34	H35	1.082559
C36	H37	1.082557
C39	H42	1.089890
C39	H41	1.088759

Solvation input


CPCM Dielectric	-0.02874658Eh
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	-1300.92917528	Eh
Nuclear Repulsion	2367.00658372	Eh
Electronic Energy	-3667.93575900	Eh
One Electron Energy	-6489.77341832	Eh
Two Electron Energy	2821.83765932	Eh
Potential Energy	-2596.72574954	Eh
Kinetic Energy	1295.79657426	Eh
Virial Ratio	2.00396096
Dispersion correction	-0.025265254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.30051	38.19979	-1.10073
y	9.17906	-9.44316	-0.26410
z	0.15619	-1.02472	-0.86853
μ [Debye]			3.62658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92917528	Eh
Final Single Point Energy	-1300.95444053
CPCM Dielectric	-0.02874658	Eh
Nuclear Repulsion	2367.00658372	Eh
Dispersion correction	-0.025265254	Eh

Report data

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