Fenoxycarb_CONF84_octanol

Title:	Fenoxycarb_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351296
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_CONF84_octanol
O	-2.708659	-2.171148	-0.671065
O	2.088797	0.187583	0.664396
O	-1.725135	1.991692	-0.097341
O	-3.386899	1.277419	1.254647
N	-3.292831	0.681079	-0.933291
C	-3.896992	-1.603145	-0.134488
C	-4.313361	-0.340242	-0.874874
C	-1.519422	-1.616739	-0.305038
C	0.940087	-0.473254	0.314200
C	-0.606095	-1.318716	-1.311581
C	-1.176346	-1.369313	1.019462
C	0.618192	-0.746483	-1.008837
C	0.052033	-0.800317	1.325091
C	3.295504	-0.196892	0.156540
C	-2.841529	1.311125	0.168233
C	3.600377	-1.516985	-0.154034
C	4.252045	0.800489	0.009151
C	-1.115276	2.733314	0.965217
C	4.870674	-1.827032	-0.620356
C	5.518854	0.473123	-0.449328
C	5.834579	-0.839819	-0.771570
C	-1.734155	4.101034	1.136058
H	-4.678919	-2.353643	-0.257339
H	-3.802697	-1.415244	0.936741
H	-4.571010	-0.585096	-1.904310
H	-5.220991	0.047171	-0.407389
H	-0.865802	-1.514672	-2.344511
H	-1.850574	-1.618098	1.828226
H	1.302736	-0.497194	-1.810177
H	0.310359	-0.600348	2.357327
H	-2.707621	0.699342	-1.753320
H	2.865650	-2.302774	-0.030945
H	4.003191	1.824953	0.257521
H	-0.069320	2.822137	0.673835
H	-1.148605	2.165022	1.895753
H	5.106010	-2.855805	-0.860749
H	6.260173	1.254177	-0.560588
H	6.822331	-1.091270	-1.134781
H	-1.680552	4.680416	0.213965
H	-2.775956	4.045299	1.451323
H	-1.185643	4.649250	1.903088

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	C8	1.362215
O1	C6	1.422209
O2	C14	1.364507
O2	C9	1.370722
O3	C18	1.432118
O3	C15	1.334180
O4	C15	1.216084
N5	C15	1.346843
N5	H31	1.007597
N5	C7	1.444988
C6	H23	1.090756
C6	H24	1.091664
C6	C7	1.521992
C7	H26	1.091981
C7	H25	1.089071
C8	C11	1.390403
C8	C10	1.391443
C9	C13	1.384742
C9	C12	1.388775
C10	C12	1.384913
C10	H27	1.082955
C11	H28	1.081932
C11	C13	1.387833
C12	H29	1.083001
C13	H30	1.082696
C14	C17	1.389771
C14	C16	1.389982
C16	C19	1.388251
C16	H32	1.082792
C17	C20	1.386426
C17	H33	1.083117
C18	H34	1.089411
C18	C22	1.510912
C18	H35	1.090855
C19	C21	1.388009
C19	H36	1.082380
C20	H37	1.082579
C20	C21	1.388286
C21	H38	1.082037
C22	H41	1.090753
C22	H40	1.089884
C22	H39	1.090327

Solvation input


CPCM Dielectric	-0.02955606Eh
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	-1015.02314772	Eh
Nuclear Repulsion	1804.80453261	Eh
Electronic Energy	-2819.82768032	Eh
One Electron Energy	-4968.18332775	Eh
Two Electron Energy	2148.35564742	Eh
Potential Energy	-2025.67471161	Eh
Kinetic Energy	1010.65156390	Eh
Virial Ratio	2.00432551
Dispersion correction	-0.021220275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.73403	3.91603	0.18200
y	6.99739	-7.03487	-0.03748
z	0.47585	-1.56453	-1.08867
μ [Debye]			2.80721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02314772	Eh
Final Single Point Energy	-1015.04436799
CPCM Dielectric	-0.02955606	Eh
Nuclear Repulsion	1804.80453261	Eh
Dispersion correction	-0.021220275	Eh

Report data

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