Fenoxycarb_CONF244_octanol

Title:	Fenoxycarb_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351358
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_CONF244_octanol
O	-2.208996	-0.904244	0.064550
O	2.887310	-2.594536	-1.165404
O	-4.097665	3.310540	-0.115229
O	-4.452367	2.451734	1.936603
N	-2.588198	1.941335	0.740851
C	-2.597490	-0.453072	1.351975
C	-2.084154	0.945113	1.654326
C	-0.930393	-1.290495	-0.153202
C	1.644996	-2.131708	-0.809684
C	-0.569050	-1.497803	-1.483707
C	0.014380	-1.512860	0.846171
C	0.711249	-1.909507	-1.811194
C	1.293168	-1.938740	0.516232
C	3.999620	-1.961292	-0.689494
C	-3.770846	2.554327	0.934617
C	4.040829	-0.592287	-0.448315
C	5.129117	-2.745412	-0.487785
C	-5.307842	4.071694	-0.028735
C	5.220567	-0.018563	0.004699
C	6.302748	-2.155870	-0.042167
C	6.354611	-0.791772	0.211906
C	-5.504862	4.770008	-1.350660
H	-3.688214	-0.451686	1.339451
H	-2.289099	-1.150754	2.136517
H	-2.368733	1.205492	2.673381
H	-0.994637	0.978496	1.621549
H	-1.296910	-1.327037	-2.267461
H	-0.219162	-1.371675	1.892362
H	0.981651	-2.060915	-2.848823
H	2.009933	-2.116688	1.308505
H	-2.147399	2.022130	-0.162068
H	3.168710	0.028272	-0.611548
H	5.085737	-3.810371	-0.680038
H	-5.231771	4.798782	0.783833
H	-6.152952	3.413717	0.186472
H	5.249084	1.047272	0.192189
H	7.178929	-2.772043	0.114233
H	7.269397	-0.335806	0.567093
H	-5.621410	4.058908	-2.169377
H	-6.411323	5.373837	-1.303345
H	-4.673903	5.436641	-1.584739

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	1.353304
O1	C6	1.418431
O2	C14	1.365548
O2	C9	1.372622
O3	C15	1.334483
O3	C18	1.432259
O4	C15	1.216130
N5	H31	1.008015
N5	C7	1.442552
N5	C15	1.346091
C6	C7	1.519819
C6	H24	1.094245
C6	H23	1.090797
C7	H26	1.090521
C7	H25	1.089613
C8	C10	1.394198
C8	C11	1.393122
C9	C12	1.387184
C9	C13	1.385306
C10	C12	1.384165
C10	H27	1.083149
C11	H28	1.081199
C11	C13	1.387635
C12	H29	1.082920
C13	H30	1.083104
C14	C17	1.389710
C14	C16	1.390698
C16	C19	1.387863
C16	H32	1.082742
C17	C20	1.386919
C17	H33	1.083042
C18	H34	1.093028
C18	H35	1.092455
C18	C22	1.507961
C19	H36	1.082576
C19	C21	1.388108
C20	H37	1.082508
C20	C21	1.388527
C21	H38	1.082080
C22	H41	1.090727
C22	H40	1.090193
C22	H39	1.090662

Solvation input


CPCM Dielectric	-0.03088259Eh
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	-1015.02697781	Eh
Nuclear Repulsion	1657.28121607	Eh
Electronic Energy	-2672.30819388	Eh
One Electron Energy	-4672.25148623	Eh
Two Electron Energy	1999.94329235	Eh
Potential Energy	-2025.66111656	Eh
Kinetic Energy	1010.63413875	Eh
Virial Ratio	2.00434662
Dispersion correction	-0.016315275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.36345	9.93666	0.57321
y	12.41664	-11.78673	0.62991
z	1.03076	-1.14193	-0.11117
μ [Debye]			2.18316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02697781	Eh
Final Single Point Energy	-1015.04329308
CPCM Dielectric	-0.03088259	Eh
Nuclear Repulsion	1657.28121607	Eh
Dispersion correction	-0.016315275	Eh

Report data

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