Fenoxycarb_CONF286_octanol

Title:	Fenoxycarb_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351344
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_CONF286_octanol
O	-1.852188	0.234183	-0.790351
O	3.321214	-0.620797	0.869986
O	-4.953863	1.533384	1.527953
O	-4.193085	2.398942	-0.411111
N	-4.632917	0.177380	-0.180679
C	-2.670775	-0.796448	-1.306477
C	-4.078012	-0.252113	-1.439415
C	-0.583304	-0.049844	-0.431075
C	2.049113	-0.446615	0.386238
C	0.120271	0.970631	0.207612
C	0.045770	-1.271156	-0.658225
C	1.430977	0.776885	0.604539
C	1.356500	-1.468363	-0.242277
C	4.293989	-1.138955	0.065682
C	-4.548677	1.448293	0.257454
C	5.300346	-1.862338	0.694648
C	4.330657	-0.929899	-1.308615
C	-4.945327	2.820484	2.155136
C	6.346778	-2.377277	-0.055433
C	5.379975	-1.460126	-2.046774
C	6.390201	-2.185265	-1.430102
C	-3.567690	3.232324	2.621534
H	-2.316684	-1.131030	-2.288330
H	-2.668962	-1.664337	-0.636474
H	-4.104606	0.575055	-2.147718
H	-4.705679	-1.041952	-1.854076
H	-0.364519	1.922435	0.388386
H	-0.463715	-2.087595	-1.151923
H	1.969939	1.576342	1.097601
H	1.824387	-2.430078	-0.414056
H	-4.882665	-0.537962	0.486060
H	5.262028	-2.016774	1.766067
H	3.557968	-0.357832	-1.806471
H	-5.613486	2.708603	3.008807
H	-5.381497	3.571556	1.493524
H	7.127338	-2.939866	0.440755
H	5.406014	-1.295952	-3.116562
H	7.203871	-2.594759	-2.014184
H	-3.124024	2.475083	3.269454
H	-2.886179	3.421993	1.792719
H	-3.649787	4.153959	3.199852

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	1.349006
O1	C6	1.413744
O2	C9	1.372076
O2	C14	1.364435
O3	C15	1.336257
O3	C18	1.431802
O4	C15	1.215384
N5	C15	1.346951
N5	H31	1.009272
N5	C7	1.441111
C6	C7	1.514691
C6	H23	1.096066
C6	H24	1.096421
C7	H25	1.089315
C7	H26	1.090759
C8	C11	1.392456
C8	C10	1.394384
C9	C12	1.388056
C9	C13	1.385176
C10	H27	1.083343
C10	C12	1.383126
C11	H28	1.081612
C11	C13	1.389214
C12	H29	1.082923
C13	H30	1.083200
C14	C17	1.390590
C14	C16	1.389833
C16	C19	1.386652
C16	H32	1.083170
C17	H33	1.082668
C17	C20	1.388196
C18	C22	1.511629
C18	H34	1.089820
C18	H35	1.091826
C19	H36	1.082582
C19	C21	1.388693
C20	H37	1.082625
C20	C21	1.388044
C21	H38	1.082079
C22	H39	1.090896
C22	H41	1.091147
C22	H40	1.089663

Solvation input


CPCM Dielectric	-0.03481360Eh
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	-1015.02745113	Eh
Nuclear Repulsion	1679.04790421	Eh
Electronic Energy	-2694.07535534	Eh
One Electron Energy	-4716.83762262	Eh
Two Electron Energy	2022.76226728	Eh
Potential Energy	-2025.66435936	Eh
Kinetic Energy	1010.63690823	Eh
Virial Ratio	2.00434433
Dispersion correction	-0.016604686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.72694	7.00301	-0.72393
y	2.12237	-3.93879	-1.81642
z	1.73285	-1.73322	-0.00038
μ [Debye]			4.97014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02745113	Eh
Final Single Point Energy	-1015.04405581
CPCM Dielectric	-0.0348136	Eh
Nuclear Repulsion	1679.04790421	Eh
Dispersion correction	-0.016604686	Eh

Report data

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