Fluxametamide_CONF46_octanol

Title:	Fluxametamide_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348390
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2F3N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Fluxametamide_CONF46_octanol
Cl	5.324373	3.505275	-0.723672
Cl	5.870739	-1.355921	-2.924005
F	3.487722	0.285539	2.851664
F	2.100258	-1.347191	3.061599
F	4.024260	-1.679665	2.155535
O	1.936606	-1.754062	0.397010
O	-6.004640	1.155553	1.601148
O	-9.417750	0.488764	-1.744596
N	0.568586	-1.762758	0.354719
N	-6.201419	0.223675	-0.452082
N	-8.086962	0.163345	-1.719687
C	2.421433	-0.497859	0.877572
C	1.170385	0.382983	0.986179
C	3.496556	0.031750	-0.047368
C	0.108711	-0.623486	0.677862
C	3.018270	-0.811490	2.254159
C	-1.327403	-0.354039	0.692069
C	4.119428	-0.816367	-0.953791
C	3.870901	1.368696	0.030272
C	-2.245191	-1.363228	0.405261
C	-1.795700	0.920781	0.995591
C	-3.612599	-1.127656	0.376243
C	4.861389	1.842686	-0.812731
C	5.103185	-0.306003	-1.785377
C	-4.063522	0.170522	0.658084
C	-3.155875	1.170348	0.991214
C	5.492541	1.020964	-1.731816
C	-4.535315	-2.273162	0.071193
C	-5.506489	0.551843	0.669741
C	-7.543476	0.486998	-0.622630
C	-9.984438	0.072228	-2.969055
H	1.166672	1.185221	0.245776
H	1.032113	0.851307	1.961859
H	3.843809	-1.858394	-1.028900
H	3.391841	2.044867	0.726229
H	-1.888765	-2.365737	0.203817
H	-1.112266	1.723878	1.237894
H	-3.511826	2.163936	1.231339
H	6.260965	1.405050	-2.388337
H	-4.043253	-3.220108	0.287516
H	-4.817568	-2.298637	-0.983423
H	-5.453705	-2.240640	0.656309
H	-5.715924	-0.207931	-1.227324
H	-8.057685	0.960137	0.207671
H	-9.927897	-1.011992	-3.098856
H	-9.510068	0.557402	-3.826273
H	-11.032150	0.367017	-2.935260

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.728146
Cl2	C24	1.728566
F3	C16	1.334492
F4	C16	1.334796
F5	C16	1.332468
O6	C12	1.429700
O6	N9	1.368701
O7	C29	1.216610
O8	N11	1.370224
O8	C31	1.412068
N9	C15	1.270373
N10	C30	1.378239
N10	C29	1.359819
N10	H43	1.011429
N11	C30	1.266358
C12	C14	1.513899
C12	C16	1.532831
C12	C13	1.533884
C13	H32	1.091694
C13	H33	1.091054
C13	C15	1.495055
C14	C19	1.390535
C14	C18	1.388839
C15	C17	1.461242
C17	C20	1.393935
C17	C21	1.391616
C18	C24	1.385563
C18	H34	1.080476
C19	C23	1.384336
C19	H35	1.082156
C20	C22	1.387855
C20	H36	1.082887
C21	C26	1.382888
C21	H37	1.082016
C22	C25	1.402866
C22	C28	1.502213
C23	C27	1.385026
C24	C27	1.383947
C25	C29	1.492547
C25	C26	1.390845
C26	H38	1.082395
C27	H39	1.081211
C28	H42	1.089430
C28	H40	1.088865
C28	H41	1.092031
C30	H44	1.085206
C31	H45	1.093425
C31	H46	1.093272
C31	H47	1.088918

Solvation input


CPCM Dielectric	-0.03940784Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2381.75110116	Eh
Nuclear Repulsion	3228.02637811	Eh
Electronic Energy	-5609.77747927	Eh
One Electron Energy	-9691.14177501	Eh
Two Electron Energy	4081.36429574	Eh
Potential Energy	-4756.48572403	Eh
Kinetic Energy	2374.73462287	Eh
Virial Ratio	2.00295464
Dispersion correction	-0.023262036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.53871	70.05968	-0.47904
y	-2.16421	2.84134	0.67713
z	-10.83605	9.60390	-1.23215
μ [Debye]			3.77537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.75110116	Eh
Final Single Point Energy	-2381.77436319
CPCM Dielectric	-0.03940784	Eh
Nuclear Repulsion	3228.02637811	Eh
Dispersion correction	-0.023262036	Eh

Report data

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