beflubutamid_CONF73_octanol

Title:	beflubutamid_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358244
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_CONF73_octanol
H	-0.302526	-0.160744	1.056859
C	0.161069	-1.083356	0.739133
C	1.552484	-1.165292	0.720436
C	2.399519	-0.010777	1.167310
C	2.153910	-2.345977	0.324504
F	3.490874	-2.434286	0.307250
C	1.404728	-3.443677	-0.049896
C	0.027490	-3.360436	-0.025778
H	-0.571779	-4.214843	-0.313975
C	-0.605391	-2.182173	0.369127
O	-1.953708	-2.223836	0.381483
F	1.664612	1.055872	1.491976
F	3.264705	0.384765	0.225705
F	3.127515	-0.326119	2.247502
C	-2.711428	-1.056134	0.626147
C	-4.164083	-1.507823	0.739568
C	-5.133650	-0.377647	1.047933
H	-4.211546	-2.254599	1.535466
H	-4.455209	-2.008428	-0.187111
H	-4.836326	0.179428	1.938338
H	-6.128023	-0.782475	1.235222
H	-5.224500	0.329835	0.223881
C	-2.530975	-0.083685	-0.543100
H	-2.409157	-0.589533	1.572759
O	-2.420803	-0.500726	-1.685781
N	-2.546118	1.212004	-0.207358
H	2.118073	1.702194	-2.363362
C	1.390413	2.313904	-1.845748
C	0.053207	1.947174	-1.853844
H	-0.252503	1.048234	-2.374965
C	-0.898298	2.726264	-1.196646
C	-0.485683	3.882833	-0.543771
H	-1.217072	4.500664	-0.035157
C	0.853353	4.253361	-0.536468
H	1.159270	5.156245	-0.023106
C	1.794870	3.466986	-1.183763
H	2.839432	3.750963	-1.176176
H	1.896465	-4.357508	-0.357007
C	-2.342928	2.296549	-1.148800
H	-2.555095	1.455496	0.772125
H	-2.973776	3.131098	-0.841719
H	-2.690420	1.976454	-2.130475

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	1.080316
C2	C3	1.393951
C2	C10	1.389879
C3	C4	1.500023
C3	C5	1.382929
C4	F13	1.338514
C4	F14	1.340236
C4	F12	1.335379
C5	F6	1.339988
C5	C7	1.380722
C7	H38	1.082224
C7	C8	1.379962
C8	C10	1.394558
C8	H9	1.082678
C10	O11	1.349017
O11	C15	1.413339
C15	C16	1.525482
C15	H24	1.097797
C15	C23	1.531456
C16	C17	1.520673
C16	H18	1.092420
C16	H19	1.092746
C17	H22	1.089884
C17	H20	1.091584
C17	H21	1.089835
C23	N26	1.338567
C23	O25	1.221385
N26	H40	1.009334
N26	C39	1.450461
H27	C28	1.082406
C28	C36	1.389751
C28	C29	1.386606
C29	H30	1.083106
C29	C31	1.394364
C31	C32	1.390737
C31	C39	1.507946
C32	C34	1.389375
C32	H33	1.084128
C34	C36	1.387022
C34	H35	1.082740
C36	H37	1.082502
C39	H41	1.090294
C39	H42	1.089448

Solvation input


CPCM Dielectric	-0.03613867Eh
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	-1300.92834378	Eh
Nuclear Repulsion	2340.47472342	Eh
Electronic Energy	-3641.40306721	Eh
One Electron Energy	-6437.49198125	Eh
Two Electron Energy	2796.08891405	Eh
Potential Energy	-2596.69814698	Eh
Kinetic Energy	1295.76980320	Eh
Virial Ratio	2.00398106
Dispersion correction	-0.022663968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.70196	36.82985	-1.87211
y	9.20885	-8.34339	0.86547
z	-5.96325	7.44594	1.48269
μ [Debye]			6.45646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92834378	Eh
Final Single Point Energy	-1300.95100775
CPCM Dielectric	-0.03613867	Eh
Nuclear Repulsion	2340.47472342	Eh
Dispersion correction	-0.022663968	Eh

Report data

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