Fenoxycarb_CONF287_octanol

Title:	Fenoxycarb_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351343
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_CONF287_octanol
O	-1.951042	-0.439130	-0.028821
O	3.508863	0.232287	-0.035609
O	-4.847951	2.474560	0.373331
O	-4.561678	0.596129	1.588928
N	-4.544831	0.566145	-0.687493
C	-2.660522	-0.957146	-1.136393
C	-4.140731	-0.807142	-0.854437
C	-0.608691	-0.327044	-0.101241
C	2.157494	-0.005545	-0.065819
C	0.164829	-0.786049	-1.163852
C	0.017254	0.295770	0.977838
C	1.543681	-0.616227	-1.146578
C	1.391806	0.446563	1.000135
C	4.387465	-0.780981	-0.287618
C	-4.634388	1.162548	0.516418
C	4.117530	-2.111855	0.011372
C	5.615582	-0.416559	-0.826779
C	-4.975167	3.269958	1.556649
C	5.084175	-3.074385	-0.246467
C	6.573799	-1.388748	-1.069874
C	6.312918	-2.722997	-0.787485
C	-3.637002	3.621963	2.164955
H	-2.399160	-0.414688	-2.052576
H	-2.426686	-2.015932	-1.296426
H	-4.687195	-1.238728	-1.694636
H	-4.422274	-1.377381	0.030010
H	-0.280929	-1.274809	-2.019548
H	-0.581052	0.657502	1.805180
H	2.128112	-0.966729	-1.988533
H	1.868902	0.927880	1.844647
H	-4.550490	1.152869	-1.508482
H	3.169501	-2.405516	0.443831
H	5.816087	0.623621	-1.052223
H	-5.623191	2.775037	2.282321
H	-5.487276	4.172160	1.223019
H	4.870275	-4.109891	-0.014147
H	7.527798	-1.098533	-1.491275
H	7.060109	-3.480231	-0.984885
H	-3.795162	4.305413	3.000677
H	-3.111527	2.747545	2.548469
H	-2.991964	4.125736	1.443654

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	1.348968
O1	C6	1.413654
O2	C9	1.372470
O2	C14	1.364611
O3	C18	1.431462
O3	C15	1.336959
O4	C15	1.215070
N5	H31	1.009109
N5	C7	1.441209
N5	C15	1.346521
C6	H23	1.096340
C6	H24	1.096046
C6	C7	1.514272
C7	H25	1.091249
C7	H26	1.089351
C8	C10	1.392178
C8	C11	1.394316
C9	C13	1.388142
C9	C12	1.384825
C10	C12	1.389378
C10	H27	1.081574
C11	H28	1.083197
C11	C13	1.382978
C12	H29	1.083189
C13	H30	1.082814
C14	C17	1.389881
C14	C16	1.390498
C16	H32	1.082597
C16	C19	1.388289
C17	H33	1.083052
C17	C20	1.386516
C18	C22	1.511499
C18	H34	1.091550
C18	H35	1.089740
C19	C21	1.387798
C19	H36	1.082589
C20	C21	1.388533
C20	H37	1.082551
C21	H38	1.081972
C22	H40	1.089869
C22	H39	1.091123
C22	H41	1.090934

Solvation input


CPCM Dielectric	-0.03474488Eh
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	-1015.02764462	Eh
Nuclear Repulsion	1676.12023404	Eh
Electronic Energy	-2691.14787866	Eh
One Electron Energy	-4710.96598739	Eh
Two Electron Energy	2019.81810873	Eh
Potential Energy	-2025.66768324	Eh
Kinetic Energy	1010.64003861	Eh
Virial Ratio	2.00434141
Dispersion correction	-0.016494058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.77234	7.35180	-0.42055
y	3.28847	-3.43488	-0.14640
z	0.28978	-2.21633	-1.92655
μ [Debye]			5.02600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02764462	Eh
Final Single Point Energy	-1015.04413868
CPCM Dielectric	-0.03474488	Eh
Nuclear Repulsion	1676.12023404	Eh
Dispersion correction	-0.016494058	Eh

Report data

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