Fenoxycarb_CONF41_water

Title:	Fenoxycarb_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351172
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_water
O	-2.955324	-1.877194	-0.549884
O	2.078091	-0.188714	0.936898
O	-1.767977	2.008613	0.423020
O	-3.442536	0.914551	1.457785
N	-3.352443	1.089554	-0.813709
C	-3.713965	-1.247093	-1.572096
C	-4.327485	0.068296	-1.125196
C	-1.690870	-1.450868	-0.275135
C	0.869110	-0.653812	0.479563
C	-0.828492	-0.879320	-1.206962
C	-1.249529	-1.635095	1.031838
C	0.440972	-0.468970	-0.826584
C	0.028073	-1.252480	1.404810
C	3.210289	-0.318784	0.179427
C	-2.893532	1.292773	0.437655
C	4.151560	0.696459	0.292266
C	3.458595	-1.427718	-0.620818
C	-1.193701	2.379176	1.684486
C	5.351635	0.597227	-0.395893
C	4.659286	-1.506595	-1.313259
C	5.610457	-0.500803	-1.205226
C	0.110537	3.082382	1.404580
H	-3.131114	-1.111581	-2.486548
H	-4.521171	-1.939777	-1.811719
H	-4.967971	0.423703	-1.933933
H	-4.971318	-0.086056	-0.261382
H	-1.130102	-0.717819	-2.232839
H	-1.911711	-2.080988	1.762900
H	1.082020	0.001386	-1.561337
H	0.359321	-1.397163	2.425250
H	-2.740613	1.365350	-1.568689
H	3.944874	1.554284	0.919873
H	2.733656	-2.227174	-0.705942
H	-1.026924	1.490075	2.295448
H	-1.879476	3.037269	2.222422
H	6.083107	1.389318	-0.302431
H	4.852034	-2.369817	-1.936806
H	6.544706	-0.572939	-1.745597
H	-0.033670	3.980206	0.803284
H	0.560545	3.384644	2.350091
H	0.819597	2.430592	0.893604

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	1.362382
O1	C6	1.420381
O2	C14	1.368413
O2	C9	1.373720
O3	C15	1.333985
O3	C18	1.434715
O4	C15	1.218656
N5	C7	1.445925
N5	C15	1.348262
N5	H31	1.010146
C6	C7	1.518675
C6	H23	1.092841
C6	H24	1.090326
C7	H25	1.091143
C7	H26	1.088357
C8	C11	1.391726
C8	C10	1.392359
C9	C13	1.386300
C9	C12	1.386899
C10	H27	1.081423
C10	C12	1.387304
C11	H28	1.082477
C11	C13	1.384835
C12	H29	1.082608
C13	H30	1.082569
C14	C16	1.389044
C14	C17	1.389886
C16	C19	1.386935
C16	H32	1.082808
C17	H33	1.082549
C17	C20	1.388292
C18	H34	1.091600
C18	H35	1.092130
C18	C22	1.507940
C19	H36	1.082217
C19	C21	1.388409
C20	H37	1.082181
C20	C21	1.388530
C21	H38	1.081677
C22	H39	1.090156
C22	H41	1.090272
C22	H40	1.089890

Solvation input


CPCM Dielectric	-0.04248352Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.01782239	Eh
Nuclear Repulsion	1821.42474188	Eh
Electronic Energy	-2836.44256427	Eh
One Electron Energy	-5001.67755040	Eh
Two Electron Energy	2165.23498613	Eh
Potential Energy	-2025.64151291	Eh
Kinetic Energy	1010.62369052	Eh
Virial Ratio	2.00434794
Dispersion correction	-0.021916861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49460	-0.01135	0.48324
y	6.35437	-5.85761	0.49676
z	-2.81313	0.48217	-2.33096
μ [Debye]			6.18115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01782239	Eh
Final Single Point Energy	-1015.03973925
CPCM Dielectric	-0.04248352	Eh
Nuclear Repulsion	1821.42474188	Eh
Dispersion correction	-0.021916861	Eh

Report data

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