Fenoxycarb_CONF41_octanol

Title:	Fenoxycarb_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351314
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_CONF41_octanol
O	-2.930436	-1.884663	-0.569461
O	2.078393	-0.147874	0.923261
O	-1.791579	2.048051	0.440418
O	-3.424263	0.872553	1.454135
N	-3.329501	1.075478	-0.812133
C	-3.696117	-1.256678	-1.584135
C	-4.305536	0.062409	-1.133326
C	-1.673374	-1.452735	-0.292560
C	0.876248	-0.628025	0.471049
C	-0.819386	-0.857345	-1.217525
C	-1.225292	-1.652765	1.010020
C	0.443443	-0.433684	-0.832517
C	0.046867	-1.255766	1.387421
C	3.209501	-0.309865	0.176532
C	-2.889767	1.289126	0.445292
C	4.153209	0.707745	0.242134
C	3.454021	-1.451744	-0.578068
C	-1.216418	2.384574	1.708948
C	5.349010	0.578382	-0.448331
C	4.650797	-1.561809	-1.271870
C	5.602723	-0.552813	-1.212484
C	0.069913	3.128372	1.448768
H	-3.122963	-1.124732	-2.505967
H	-4.505983	-1.949894	-1.815643
H	-4.944565	0.425058	-1.940980
H	-4.949203	-0.096225	-0.269304
H	-1.123934	-0.686748	-2.241307
H	-1.881807	-2.117586	1.735007
H	1.078552	0.056911	-1.559873
H	0.382531	-1.410033	2.405553
H	-2.753173	1.414535	-1.568247
H	3.949740	1.591794	0.834359
H	2.726204	-2.252229	-0.625933
H	-1.024300	1.478244	2.286826
H	-1.912687	3.005434	2.278580
H	6.081952	1.373356	-0.392599
H	4.839045	-2.450885	-1.860234
H	6.533808	-0.648433	-1.755386
H	-0.096405	4.037947	0.870007
H	0.512494	3.418614	2.401748
H	0.796835	2.508958	0.921620

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	1.357734
O1	C6	1.417814
O2	C14	1.365009
O2	C9	1.371201
O3	C15	1.334919
O3	C18	1.432908
O4	C15	1.215312
N5	C7	1.442955
N5	C15	1.349122
N5	H31	1.009367
C6	C7	1.521384
C6	H23	1.093476
C6	H24	1.090884
C7	H25	1.091869
C7	H26	1.089039
C8	C11	1.391943
C8	C10	1.392604
C9	C13	1.386243
C9	C12	1.387218
C10	H27	1.081657
C10	C12	1.386527
C11	H28	1.082902
C11	C13	1.385073
C12	H29	1.083094
C13	H30	1.083080
C14	C16	1.389395
C14	C17	1.390359
C16	H32	1.083362
C16	C19	1.386873
C17	H33	1.082952
C17	C20	1.387713
C18	H34	1.091919
C18	H35	1.093041
C18	C22	1.508501
C19	H36	1.082725
C19	C21	1.388489
C20	H37	1.082620
C20	C21	1.388439
C21	H38	1.082037
C22	H39	1.090850
C22	H41	1.090859
C22	H40	1.090087

Solvation input


CPCM Dielectric	-0.03451676Eh
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	-1015.02370332	Eh
Nuclear Repulsion	1821.24366204	Eh
Electronic Energy	-2836.26736536	Eh
One Electron Energy	-5001.19312268	Eh
Two Electron Energy	2164.92575732	Eh
Potential Energy	-2025.65926484	Eh
Kinetic Energy	1010.63556152	Eh
Virial Ratio	2.00434196
Dispersion correction	-0.021840399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36080	-0.01386	0.34695
y	6.38192	-5.88239	0.49953
z	-2.69390	0.54205	-2.15185
μ [Debye]			5.68384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02370332	Eh
Final Single Point Energy	-1015.04554372
CPCM Dielectric	-0.03451676	Eh
Nuclear Repulsion	1821.24366204	Eh
Dispersion correction	-0.021840399	Eh

Report data

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