Fenoxycarb_CONF269_water

Title:	Fenoxycarb_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351218
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_CONF269_water
O	-2.170182	-0.408465	-0.556709
O	2.897303	-1.762136	1.113703
O	-4.137593	2.795691	0.734886
O	-3.783439	2.137732	-1.393215
N	-4.660285	0.724546	0.162409
C	-3.277442	-1.261395	-0.322577
C	-4.539913	-0.481269	-0.623071
C	-0.943935	-0.802167	-0.145788
C	1.644584	-1.426567	0.649714
C	-0.612795	-2.110936	0.183922
C	0.030330	0.193824	-0.067447
C	0.686566	-2.419355	0.571884
C	1.316600	-0.113288	0.331520
C	4.002761	-1.409442	0.387010
C	-4.149341	1.898038	-0.256256
C	3.982490	-1.249510	-0.993535
C	5.186661	-1.253853	1.098005
C	-3.576233	4.087544	0.466177
C	5.158699	-0.922020	-1.654785
C	6.354242	-0.934903	0.421704
C	6.347025	-0.761605	-0.956264
C	-2.065713	4.076983	0.514602
H	-3.242510	-2.147801	-0.964298
H	-3.281578	-1.600199	0.719359
H	-4.596019	-0.229748	-1.680740
H	-5.390588	-1.128983	-0.411501
H	-1.341733	-2.908494	0.133530
H	-0.231059	1.216903	-0.309538
H	0.942132	-3.441205	0.821674
H	2.056361	0.674278	0.402458
H	-4.817480	0.611021	1.153327
H	3.067882	-1.379833	-1.557352
H	5.190629	-1.382725	2.172936
H	-3.975269	4.725897	1.252761
H	-3.942590	4.472648	-0.486237
H	5.139855	-0.797673	-2.729578
H	7.273086	-0.813523	0.980278
H	7.258308	-0.506025	-1.479901
H	-1.628784	3.469157	-0.277303
H	-1.698888	5.096218	0.389603
H	-1.702332	3.708933	1.474082

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	1.351865
O1	C6	1.417156
O2	C9	1.377388
O2	C14	1.369129
O3	C15	1.337266
O3	C18	1.433950
O4	C15	1.218201
N5	C15	1.346636
N5	H31	1.009711
N5	C7	1.444112
C6	H24	1.095644
C6	C7	1.514175
C6	H23	1.094871
C7	H25	1.088611
C7	H26	1.089928
C8	C11	1.395467
C8	C10	1.389690
C9	C12	1.381841
C9	C13	1.390512
C10	C12	1.390675
C10	H27	1.081660
C11	H28	1.083339
C11	C13	1.381298
C12	H29	1.082537
C13	H30	1.082838
C14	C16	1.389926
C14	C17	1.389727
C16	H32	1.082304
C16	C19	1.388513
C17	C20	1.386491
C17	H33	1.082636
C18	C22	1.511333
C18	H34	1.088779
C18	H35	1.090695
C19	C21	1.387726
C19	H36	1.082126
C20	H37	1.082133
C20	C21	1.388841
C21	H38	1.081644
C22	H41	1.090004
C22	H40	1.090424
C22	H39	1.089712

Solvation input


CPCM Dielectric	-0.04267446Eh
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	-1015.02026245	Eh
Nuclear Repulsion	1695.84589903	Eh
Electronic Energy	-2710.86616148	Eh
One Electron Energy	-4750.62980897	Eh
Two Electron Energy	2039.76364748	Eh
Potential Energy	-2025.65107725	Eh
Kinetic Energy	1010.63081479	Eh
Virial Ratio	2.00434328
Dispersion correction	-0.017118677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.83000	4.04708	-0.78292
y	7.01444	-7.73066	-0.71623
z	-0.10582	1.19462	1.08879
μ [Debye]			3.86438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02026245	Eh
Final Single Point Energy	-1015.03738113
CPCM Dielectric	-0.04267446	Eh
Nuclear Repulsion	1695.84589903	Eh
Dispersion correction	-0.017118677	Eh

Report data

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