flumorph_Z_CONF3_octanol

Title:	flumorph_Z_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399153
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_Z_CONF3_octanol
F	-6.378989	0.925044	-0.047213
O	3.563297	-1.726224	1.831241
O	0.739795	-3.393754	-1.770231
O	1.026805	3.240986	1.249516
O	2.941673	3.102331	-0.453998
N	1.420663	-2.665122	0.256192
C	1.184864	-2.095159	1.570133
C	2.747160	-3.244011	0.123013
C	2.292449	-1.118457	1.921487
C	3.793396	-2.222602	0.531048
C	0.520395	-2.763934	-0.738296
C	-1.085652	-0.815769	-0.520007
C	-0.816943	-2.127646	-0.575386
C	-0.028770	0.215867	-0.572013
C	-2.485304	-0.352227	-0.386818
C	-0.042425	1.259802	0.364275
C	0.990526	0.171639	-1.507768
C	0.957254	2.213037	0.383235
C	-3.392720	-1.030269	0.427903
C	-2.929276	0.778081	-1.075068
C	2.008001	2.141505	-0.556571
C	2.004033	1.127372	-1.498887
C	-4.707734	-0.608838	0.545579
C	-4.241792	1.210936	-0.974159
C	-5.109345	0.507059	-0.161463
C	-0.033082	3.411616	2.167756
C	4.043016	3.061427	-1.338138
H	1.164303	-2.905398	2.307802
H	0.221254	-1.594663	1.613410
H	2.921115	-3.552037	-0.905077
H	2.822024	-4.135199	0.755615
H	2.237566	-0.241075	1.263667
H	2.165269	-0.775055	2.949438
H	4.780610	-2.687775	0.527586
H	3.805099	-1.400878	-0.199255
H	-1.638060	-2.835854	-0.624783
H	-0.843827	1.298497	1.090643
H	1.004928	-0.595851	-2.270637
H	-3.066820	-1.890621	0.998599
H	-2.247057	1.325291	-1.713071
H	2.783699	1.063994	-2.246175
H	-5.403139	-1.134153	1.187389
H	-4.582085	2.081825	-1.519443
H	-0.994701	3.543177	1.663598
H	0.189694	4.315023	2.731606
H	-0.110327	2.574402	2.867052
H	4.616991	2.136472	-1.233024
H	4.682739	3.900217	-1.072000
H	3.737065	3.174074	-2.381913

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.341551
O2	C9	1.411588
O2	C10	1.410616
O3	C11	1.228698
O4	C18	1.346090
O4	C26	1.412671
O5	C21	1.343671
O5	C27	1.412917
N6	C8	1.453425
N6	C7	1.451516
N6	C11	1.345085
C7	H28	1.095931
C7	C9	1.517940
C7	H29	1.086698
C8	H31	1.095448
C8	C10	1.518018
C8	H30	1.087249
C9	H33	1.091230
C9	H32	1.097970
C10	H35	1.099413
C10	H34	1.091325
C11	C13	1.489924
C12	C15	1.480418
C12	C14	1.477828
C12	C13	1.340258
C13	H36	1.085464
C14	C16	1.402363
C14	C17	1.384398
C15	C19	1.395319
C15	C20	1.395849
C16	C18	1.381439
C16	H37	1.082291
C17	H38	1.082228
C17	C22	1.393090
C18	C21	1.411532
C19	H39	1.082640
C19	C23	1.385898
C20	C24	1.385729
C20	H40	1.082548
C21	C22	1.384356
C22	H41	1.081820
C23	C25	1.380734
C23	H42	1.082342
C24	C25	1.381509
C24	H43	1.082396
C26	H46	1.093576
C26	H45	1.087980
C26	H44	1.093707
C27	H47	1.093635
C27	H49	1.093509
C27	H48	1.087954

Solvation input


CPCM Dielectric	-0.03920032Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.07998347	Eh
Nuclear Repulsion	2540.48275172	Eh
Electronic Energy	-3809.56273519	Eh
One Electron Energy	-6781.57228102	Eh
Two Electron Energy	2972.00954582	Eh
Potential Energy	-2532.77480691	Eh
Kinetic Energy	1263.69482344	Eh
Virial Ratio	2.00426144
Dispersion correction	-0.027773066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.29675	-22.95464	0.34211
y	0.80777	0.17113	0.97889
z	5.50307	-4.21876	1.28430
μ [Debye]			4.19566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07998347	Eh
Final Single Point Energy	-1269.10775654
CPCM Dielectric	-0.03920032	Eh
Nuclear Repulsion	2540.48275172	Eh
Dispersion correction	-0.027773066	Eh

Report data

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