beflubutamid_CONF123_octanol

Title:	beflubutamid_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358286
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_CONF123_octanol
H	-0.148733	-0.200807	1.075356
C	0.184780	-1.161168	0.707449
C	1.547259	-1.368438	0.509574
C	2.541978	-0.286591	0.800797
C	1.984031	-2.594688	0.042143
F	3.293076	-2.799003	-0.158605
C	1.097832	-3.617580	-0.225913
C	-0.252749	-3.408756	-0.029204
H	-0.959046	-4.201582	-0.240015
C	-0.719695	-2.180370	0.434010
O	-2.054814	-2.086021	0.604952
F	3.442316	-0.673117	1.713872
F	1.960530	0.818302	1.273318
F	3.227466	0.069408	-0.293134
C	-2.641783	-0.836356	0.889026
C	-4.122503	-1.080639	1.166275
C	-4.911412	-1.657956	0.000805
H	-4.562165	-0.132713	1.483778
H	-4.188306	-1.746986	2.029797
H	-4.977418	-0.965143	-0.838442
H	-5.931346	-1.875220	0.317827
H	-4.481678	-2.590539	-0.365377
C	-2.439108	0.111630	-0.297931
H	-2.196345	-0.399625	1.792156
O	-2.218561	-0.312866	-1.421158
N	-2.559722	1.409208	0.008939
H	2.091622	2.181405	-2.389836
C	1.378853	2.672711	-1.739622
C	0.043096	2.296823	-1.772508
H	-0.275395	1.510856	-2.446446
C	-0.889491	2.924330	-0.949696
C	-0.459571	3.938491	-0.098540
H	-1.176802	4.440912	0.540855
C	0.875626	4.317064	-0.064094
H	1.193858	5.110665	0.600048
C	1.799138	3.682203	-0.883318
H	2.840717	3.976368	-0.858844
H	1.462944	-4.568679	-0.590696
C	-2.332093	2.485446	-0.936692
H	-2.657326	1.667197	0.979825
H	-2.975970	3.316698	-0.651128
H	-2.650173	2.159163	-1.925689

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	1.081147
C2	C3	1.392287
C2	C10	1.389826
C3	C4	1.498222
C3	C5	1.383095
C4	F14	1.339147
C4	F12	1.339297
C4	F13	1.334971
C5	F6	1.340016
C5	C7	1.379678
C7	H38	1.082110
C7	C8	1.380714
C8	C10	1.393391
C8	H9	1.082529
C10	O11	1.349320
O11	C15	1.409572
C15	H24	1.097631
C15	C16	1.526130
C15	C23	1.532521
C16	H19	1.092712
C16	C17	1.521181
C16	H18	1.092096
C17	H22	1.090170
C17	H20	1.090267
C17	H21	1.089941
C23	N26	1.338815
C23	O25	1.220851
N26	H40	1.009309
N26	C39	1.450628
H27	C28	1.082682
C28	C36	1.388874
C28	C29	1.388027
C29	H30	1.083223
C29	C31	1.393019
C31	C32	1.392056
C31	C39	1.507942
C32	C34	1.388256
C32	H33	1.084285
C34	C36	1.388183
C34	H35	1.082663
C36	H37	1.082598
C39	H41	1.089543
C39	H42	1.088922

Solvation input


CPCM Dielectric	-0.03677996Eh
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	-1300.92867214	Eh
Nuclear Repulsion	2336.33970921	Eh
Electronic Energy	-3637.26838134	Eh
One Electron Energy	-6429.72066051	Eh
Two Electron Energy	2792.45227917	Eh
Potential Energy	-2596.71658875	Eh
Kinetic Energy	1295.78791661	Eh
Virial Ratio	2.00396728
Dispersion correction	-0.022211151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.04571	36.95815	-2.08756
y	9.88885	-8.83656	1.05229
z	-3.90609	5.56081	1.65473
μ [Debye]			7.28008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92867214	Eh
Final Single Point Energy	-1300.95088329
CPCM Dielectric	-0.03677996	Eh
Nuclear Repulsion	2336.33970921	Eh
Dispersion correction	-0.022211151	Eh

Report data

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