Fenoxycarb_CONF50_octanol

Title:	Fenoxycarb_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351308
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_CONF50_octanol
O	-2.708032	-2.206919	-0.662435
O	2.062509	0.198543	0.684661
O	-1.973135	2.053309	0.055276
O	-3.719729	1.268283	1.244813
N	-3.374454	0.646742	-0.912757
C	-3.924509	-1.664054	-0.167661
C	-4.347579	-0.420422	-0.934645
C	-1.535434	-1.624180	-0.289335
C	0.920609	-0.468976	0.329401
C	-0.584063	-1.410182	-1.281913
C	-1.236177	-1.277942	1.024367
C	0.639276	-0.833502	-0.980430
C	-0.011518	-0.701916	1.328339
C	3.278187	-0.145167	0.168308
C	-3.072949	1.315647	0.216210
C	3.640380	-1.458612	-0.107235
C	4.186310	0.890359	-0.014518
C	-1.531772	2.840697	1.166627
C	4.921324	-1.723237	-0.572865
C	5.464963	0.608798	-0.470692
C	5.838091	-0.697359	-0.757292
C	-0.186582	3.421332	0.809456
H	-4.681506	-2.437167	-0.306216
H	-3.871012	-1.460963	0.904013
H	-4.520869	-0.673004	-1.980220
H	-5.302101	-0.075132	-0.532261
H	-0.811221	-1.681292	-2.305632
H	-1.940140	-1.455121	1.826750
H	1.353904	-0.655378	-1.774366
H	0.214292	-0.425304	2.350759
H	-2.712330	0.690148	-1.671709
H	2.942287	-2.272447	0.043554
H	3.890318	1.908368	0.207203
H	-1.455353	2.221595	2.062702
H	-2.255764	3.634456	1.367132
H	5.203739	-2.746279	-0.786175
H	6.169838	1.418778	-0.608138
H	6.835137	-0.914111	-1.117572
H	0.557727	2.641573	0.644621
H	-0.237457	4.047531	-0.081882
H	0.163685	4.043915	1.633035

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	1.361534
O1	C6	1.421028
O2	C14	1.364782
O2	C9	1.369572
O3	C15	1.334030
O3	C18	1.431741
O4	C15	1.215974
N5	C7	1.444400
N5	C15	1.346442
N5	H31	1.008117
C6	C7	1.521142
C6	H24	1.092059
C6	H23	1.090846
C7	H26	1.091902
C7	H25	1.089520
C8	C11	1.391132
C8	C10	1.391443
C9	C13	1.386001
C9	C12	1.388411
C10	H27	1.083098
C10	C12	1.385644
C11	H28	1.082023
C11	C13	1.387081
C12	H29	1.082938
C13	H30	1.082981
C14	C17	1.389398
C14	C16	1.390052
C16	C19	1.388400
C16	H32	1.082774
C17	H33	1.083104
C17	C20	1.386479
C18	H34	1.091823
C18	H35	1.092895
C18	C22	1.508060
C19	H36	1.082531
C19	C21	1.388128
C20	H37	1.082501
C20	C21	1.388312
C21	H38	1.082074
C22	H40	1.090503
C22	H39	1.090500
C22	H41	1.090220

Solvation input


CPCM Dielectric	-0.02952793Eh
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	-1015.02432856	Eh
Nuclear Repulsion	1803.88533186	Eh
Electronic Energy	-2818.90966042	Eh
One Electron Energy	-4966.16014284	Eh
Two Electron Energy	2147.25048242	Eh
Potential Energy	-2025.66556165	Eh
Kinetic Energy	1010.64123308	Eh
Virial Ratio	2.00433695
Dispersion correction	-0.021322305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57091	0.95180	0.38089
y	5.72897	-5.78113	-0.05216
z	-0.21099	-0.86381	-1.07481
μ [Debye]			2.90144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02432856	Eh
Final Single Point Energy	-1015.04565087
CPCM Dielectric	-0.02952793	Eh
Nuclear Repulsion	1803.88533186	Eh
Dispersion correction	-0.021322305	Eh

Report data

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