flumorph_E_CONF2_octanol

Title:	flumorph_E_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399177
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_E_CONF2_octanol
F	2.995213	4.215700	0.479057
O	4.615149	-0.787629	1.626721
O	2.146451	-2.013874	-2.395151
O	-4.536452	-2.043418	0.769120
O	-5.720852	0.145074	0.135971
N	2.689917	-1.684696	-0.228382
C	2.357267	-1.534844	1.177059
C	4.104694	-1.936927	-0.448700
C	3.249370	-0.484955	1.812415
C	4.929028	-0.873791	0.254386
C	1.814881	-1.719416	-1.249551
C	-0.160901	-0.267346	-0.612235
C	0.376190	-1.437588	-0.985375
C	-1.620918	-0.130046	-0.425107
C	0.666263	0.932652	-0.352371
C	-2.375588	-1.192140	0.093465
C	-2.273656	1.046601	-0.758358
C	-3.742077	-1.080688	0.265307
C	0.487943	1.656081	0.827699
C	1.637472	1.362125	-1.254865
C	-4.394999	0.121562	-0.081060
C	-3.650386	1.169304	-0.594827
C	1.272774	2.759348	1.118844
C	2.428547	2.469256	-0.983042
C	2.234083	3.145699	0.204374
C	-3.952861	-3.282938	1.113182
C	-6.428281	1.331805	-0.162041
H	2.506057	-2.496379	1.681593
H	1.313642	-1.261706	1.306830
H	4.327778	-1.924110	-1.512794
H	4.362214	-2.930242	-0.065191
H	3.015761	0.503118	1.395256
H	3.063769	-0.448698	2.887113
H	5.988901	-1.120923	0.175173
H	4.772215	0.095724	-0.239321
H	-0.278499	-2.263652	-1.244446
H	-1.866477	-2.100264	0.388700
H	-1.722653	1.883476	-1.167045
H	-0.264157	1.346772	1.542250
H	1.773647	0.843919	-2.195602
H	-4.125748	2.099447	-0.875888
H	1.138395	3.308397	2.041754
H	3.175870	2.801420	-1.692042
H	-3.491895	-3.773125	0.251113
H	-4.761202	-3.912732	1.479095
H	-3.205933	-3.181190	1.905472
H	-6.066124	2.182762	0.421240
H	-7.466930	1.145968	0.103084
H	-6.379368	1.583190	-1.225034

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	1.341518
O2	C9	1.411186
O2	C10	1.410407
O3	C11	1.228431
O4	C18	1.345997
O4	C26	1.412575
O5	C21	1.343704
O5	C27	1.413364
N6	C8	1.453876
N6	C11	1.345243
N6	C7	1.452025
C7	C9	1.517166
C7	H28	1.096012
C7	H29	1.086553
C8	H30	1.087303
C8	H31	1.095477
C8	C10	1.517931
C9	H32	1.097672
C9	H33	1.091209
C10	H34	1.091183
C10	H35	1.099225
C11	C13	1.489647
C12	C15	1.480447
C12	C13	1.340584
C12	C14	1.478350
C13	H36	1.085411
C14	C16	1.402315
C14	C17	1.386226
C15	C20	1.393625
C15	C19	1.395605
C16	C18	1.381754
C16	H37	1.082149
C17	C22	1.391828
C17	H38	1.082123
C18	C21	1.411270
C19	H39	1.082548
C19	C23	1.384891
C20	C24	1.387597
C20	H40	1.082621
C21	C22	1.384257
C22	H41	1.081726
C23	C25	1.381896
C23	H42	1.082255
C24	C25	1.380343
C24	H43	1.082361
C26	H46	1.093608
C26	H45	1.088094
C26	H44	1.093589
C27	H47	1.093390
C27	H48	1.087942
C27	H49	1.093408

Solvation input


CPCM Dielectric	-0.03964788Eh
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	-1269.07982050	Eh
Nuclear Repulsion	2497.63253300	Eh
Electronic Energy	-3766.71235350	Eh
One Electron Energy	-6695.90754680	Eh
Two Electron Energy	2929.19519330	Eh
Potential Energy	-2532.77745309	Eh
Kinetic Energy	1263.69763259	Eh
Virial Ratio	2.00425908
Dispersion correction	-0.027021803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.63195	5.61161	-1.02034
y	-11.04138	11.30880	0.26742
z	4.53394	-3.02335	1.51059
μ [Debye]			4.68304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.0798205	Eh
Final Single Point Energy	-1269.10684231
CPCM Dielectric	-0.03964788	Eh
Nuclear Repulsion	2497.632533	Eh
Dispersion correction	-0.027021803	Eh

Report data

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