Fenoxycarb_CONF97_octanol

Title:	Fenoxycarb_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351287
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF97_octanol
O	-2.716498	-2.001977	0.439672
O	2.455678	-0.974368	-1.153388
O	-2.069143	2.647095	0.356639
O	-3.865868	1.994818	-0.845583
N	-3.220303	0.885461	1.024369
C	-3.868892	-1.298725	0.006465
C	-4.216445	-0.154214	0.941905
C	-1.476597	-1.671053	0.014327
C	1.173975	-1.196916	-0.716280
C	-0.431495	-2.364313	0.627724
C	-1.177214	-0.743560	-0.978489
C	0.882447	-2.138149	0.263669
C	0.145724	-0.506230	-1.331522
C	3.457157	-0.754340	-0.252516
C	-3.110247	1.852159	0.096874
C	4.735921	-1.133930	-0.642747
C	3.249571	-0.142445	0.978728
C	-1.805750	3.728052	-0.545056
C	5.809011	-0.901338	0.203608
C	4.333142	0.073985	1.819168
C	5.614063	-0.303557	1.441825
C	-1.018633	3.285437	-1.757291
H	-3.781800	-0.961109	-1.028225
H	-4.686682	-2.021059	0.033324
H	-5.171482	0.267141	0.625199
H	-4.366277	-0.543891	1.948418
H	-0.657055	-3.097384	1.392477
H	-1.946971	-0.191058	-1.498593
H	1.672860	-2.700267	0.745811
H	0.369037	0.219442	-2.103749
H	-2.502533	0.807070	1.727193
H	4.885249	-1.605983	-1.606243
H	2.258914	0.166875	1.287149
H	-1.227036	4.439873	0.042652
H	-2.735422	4.221062	-0.833781
H	6.802692	-1.198685	-0.106495
H	4.168035	0.546972	2.778985
H	6.451938	-0.131041	2.104469
H	-0.771018	4.159698	-2.361057
H	-0.082095	2.806853	-1.469537
H	-1.583047	2.599775	-2.388606

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.417831
O1	C8	1.351955
O2	C14	1.364897
O2	C9	1.372353
O3	C18	1.432096
O3	C15	1.335402
O4	C15	1.216363
N5	H31	1.007621
N5	C15	1.344197
N5	C7	1.442229
C6	H24	1.091452
C6	H23	1.091858
C6	C7	1.518468
C7	H25	1.090843
C7	H26	1.089663
C8	C11	1.391243
C8	C10	1.396103
C9	C12	1.389679
C9	C13	1.383065
C10	C12	1.382074
C10	H27	1.083106
C11	H28	1.080876
C11	C13	1.389648
C12	H29	1.083139
C13	H30	1.082960
C14	C17	1.390492
C14	C16	1.389822
C16	C19	1.386340
C16	H32	1.083262
C17	H33	1.082684
C17	C20	1.388275
C18	H34	1.089495
C18	H35	1.091197
C18	C22	1.511613
C19	H36	1.082581
C19	C21	1.388715
C20	C21	1.387690
C20	H37	1.082694
C21	H38	1.082078
C22	H39	1.090953
C22	H41	1.089612
C22	H40	1.090389

Solvation input


CPCM Dielectric	-0.02910193Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02508231	Eh
Nuclear Repulsion	1759.78986665	Eh
Electronic Energy	-2774.81494896	Eh
One Electron Energy	-4877.63485182	Eh
Two Electron Energy	2102.81990286	Eh
Potential Energy	-2025.66541838	Eh
Kinetic Energy	1010.64033607	Eh
Virial Ratio	2.00433858
Dispersion correction	-0.019467832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86373	2.97941	0.11568
y	7.66387	-7.50148	0.16239
z	-0.46731	1.64065	1.17334
μ [Debye]			3.02514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02508231	Eh
Final Single Point Energy	-1015.04455014
CPCM Dielectric	-0.02910193	Eh
Nuclear Repulsion	1759.78986665	Eh
Dispersion correction	-0.019467832	Eh

Report data

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