Fenoxycarb_CONF102_octanol

Title:	Fenoxycarb_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351418
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_CONF102_octanol
O	-2.873538	-2.099224	-0.741685
O	2.081354	-0.641530	1.176889
O	-1.744213	1.801441	0.927506
O	-2.757348	1.944413	-1.084658
N	-3.475524	0.495504	0.507069
C	-3.730211	-1.146843	-1.355807
C	-4.394997	-0.229523	-0.338791
C	-1.634323	-1.708224	-0.340310
C	0.893971	-1.017123	0.607306
C	-0.804763	-0.877414	-1.088359
C	-1.172456	-2.211524	0.871563
C	0.445883	-0.517561	-0.607558
C	0.089158	-1.879773	1.336862
C	3.210666	-0.476426	0.430025
C	-2.662881	1.454169	0.024098
C	3.503427	-1.248148	-0.688761
C	4.111548	0.481832	0.879061
C	-0.786510	2.803012	0.568407
C	4.698919	-1.039096	-1.362456
C	5.307065	0.670190	0.202801
C	5.605068	-0.083091	-0.925013
C	-1.313524	4.203019	0.782764
H	-3.211230	-0.570597	-2.124153
H	-4.506102	-1.721854	-1.863214
H	-5.045488	0.462800	-0.877696
H	-5.037180	-0.814316	0.319243
H	-1.117768	-0.485125	-2.046578
H	-1.807239	-2.865856	1.456309
H	1.059808	0.154368	-1.194000
H	0.437912	-2.274046	2.283291
H	-3.239239	0.085756	1.397644
H	2.815552	-2.007834	-1.037621
H	3.875346	1.071501	1.756401
H	-0.452341	2.661184	-0.460602
H	0.066457	2.611384	1.219041
H	4.921932	-1.637940	-2.236356
H	6.005484	1.416731	0.558984
H	6.534556	0.072077	-1.456739
H	-1.639782	4.352975	1.812695
H	-0.516025	4.919523	0.580278
H	-2.144637	4.436673	0.117583

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	1.360013
O1	C6	1.420586
O2	C14	1.363969
O2	C9	1.369443
O3	C18	1.431535
O3	C15	1.334427
O4	C15	1.215978
N5	C7	1.444498
N5	H31	1.008389
N5	C15	1.346361
C6	C7	1.522412
C6	H23	1.091676
C6	H24	1.090920
C7	H25	1.092185
C7	H26	1.089675
C8	C11	1.391139
C8	C10	1.392118
C9	C13	1.387134
C9	C12	1.387890
C10	H27	1.081687
C10	C12	1.387364
C11	H28	1.083064
C11	C13	1.385002
C12	H29	1.082731
C13	H30	1.082963
C14	C16	1.390304
C14	C17	1.389777
C16	C19	1.388081
C16	H32	1.082589
C17	H33	1.083156
C17	C20	1.386386
C18	H35	1.089770
C18	H34	1.091166
C18	C22	1.511196
C19	C21	1.387951
C19	H36	1.082613
C20	C21	1.388597
C20	H37	1.082580
C21	H38	1.082016
C22	H39	1.090729
C22	H41	1.089866
C22	H40	1.091047

Solvation input


CPCM Dielectric	-0.02905690Eh
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	-1015.02327429	Eh
Nuclear Repulsion	1801.95976759	Eh
Electronic Energy	-2816.98304188	Eh
One Electron Energy	-4962.37618863	Eh
Two Electron Energy	2145.39314675	Eh
Potential Energy	-2025.66325687	Eh
Kinetic Energy	1010.63998258	Eh
Virial Ratio	2.00433714
Dispersion correction	-0.020795129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.91891	2.76929	-0.14961
y	9.33040	-9.41978	-0.08938
z	-1.53986	1.90382	0.36397
μ [Debye]			1.02572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02327429	Eh
Final Single Point Energy	-1015.04406942
CPCM Dielectric	-0.0290569	Eh
Nuclear Repulsion	1801.95976759	Eh
Dispersion correction	-0.020795129	Eh

Report data

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