Fenoxycarb_CONF305_octanol

Title:	Fenoxycarb_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351338
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_CONF305_octanol
O	-1.912319	-0.197961	0.597657
O	2.969836	-2.215424	-0.950062
O	-4.137034	2.866330	-0.979602
O	-3.540144	2.587722	1.179024
N	-4.461563	0.899211	-0.036605
C	-3.060937	-1.021445	0.631145
C	-4.265686	-0.152140	0.928334
C	-0.732609	-0.748823	0.237286
C	1.777138	-1.701652	-0.508576
C	-0.515761	-2.115185	0.094217
C	0.320755	0.135844	0.001309
C	0.741060	-2.585253	-0.269212
C	1.565096	-0.333354	-0.375672
C	4.148761	-1.813875	-0.392793
C	-4.000229	2.151260	0.143103
C	5.272336	-1.883603	-1.208757
C	4.264622	-1.401008	0.929762
C	-3.845402	4.266578	-0.928369
C	6.513673	-1.535359	-0.699152
C	5.513456	-1.045862	1.422045
C	6.641446	-1.108251	0.616194
C	-5.029001	5.071449	-0.440821
H	-3.192697	-1.531576	-0.330396
H	-2.979958	-1.789324	1.408669
H	-5.143910	-0.799176	0.932580
H	-4.189842	0.281374	1.924315
H	-1.303174	-2.835733	0.268086
H	0.154239	1.201307	0.102272
H	0.903884	-3.650628	-0.375723
H	2.363338	0.371728	-0.572284
H	-4.781746	0.639225	-0.957177
H	5.170168	-2.211858	-2.235921
H	3.398675	-1.356010	1.577913
H	-3.597228	4.536357	-1.954508
H	-2.961456	4.453994	-0.316856
H	7.384562	-1.592784	-1.339626
H	5.600236	-0.722645	2.451587
H	7.610335	-0.830564	1.009916
H	-5.912675	4.890490	-1.054243
H	-5.276515	4.848204	0.597367
H	-4.793863	6.134700	-0.504351

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	1.350937
O1	C6	1.413708
O2	C9	1.371641
O2	C14	1.364425
O3	C15	1.338098
O3	C18	1.431212
O4	C15	1.214623
N5	C15	1.346384
N5	H31	1.008743
N5	C7	1.440421
C6	H24	1.095783
C6	C7	1.515069
C6	H23	1.096428
C7	H26	1.088882
C7	H25	1.090849
C8	C11	1.395671
C8	C10	1.390840
C9	C12	1.382571
C9	C13	1.390994
C10	C12	1.390196
C10	H27	1.081406
C11	C13	1.382261
C11	H28	1.083112
C12	H29	1.082996
C13	H30	1.083045
C14	C17	1.390336
C14	C16	1.390352
C16	C19	1.386322
C16	H32	1.083169
C17	C20	1.388545
C17	H33	1.082584
C18	H34	1.089648
C18	C22	1.512094
C18	H35	1.091070
C19	H36	1.082567
C19	C21	1.388842
C20	C21	1.387678
C20	H37	1.082570
C21	H38	1.082069
C22	H41	1.090793
C22	H40	1.090383
C22	H39	1.090831

Solvation input


CPCM Dielectric	-0.03452661Eh
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	-1015.02761311	Eh
Nuclear Repulsion	1661.60493997	Eh
Electronic Energy	-2676.63255308	Eh
One Electron Energy	-4681.98500367	Eh
Two Electron Energy	2005.35245058	Eh
Potential Energy	-2025.66043953	Eh
Kinetic Energy	1010.63282641	Eh
Virial Ratio	2.00434855
Dispersion correction	-0.016045967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.18367	10.05322	-1.13045
y	9.38050	-10.08531	-0.70480
z	0.59967	-1.34442	-0.74475
μ [Debye]			3.87932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02761311	Eh
Final Single Point Energy	-1015.04365908
CPCM Dielectric	-0.03452661	Eh
Nuclear Repulsion	1661.60493997	Eh
Dispersion correction	-0.016045967	Eh

Report data

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