Fenoxycarb_CONF293_water

Title:	Fenoxycarb_CONF293_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351205
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_CONF293_water
O	-2.320426	-0.595968	0.182202
O	2.860181	-2.453969	0.025183
O	-3.691728	3.153359	-0.316407
O	-3.932041	1.742635	1.428362
N	-4.441084	1.110984	-0.700567
C	-3.321920	-1.090145	-0.688514
C	-4.588702	-0.301313	-0.436978
C	-1.063873	-1.082904	0.081358
C	1.577363	-1.952839	0.034310
C	-0.114753	-0.509139	0.929005
C	-0.678515	-2.096795	-0.787649
C	1.195263	-0.945722	0.914206
C	0.646151	-2.521045	-0.813223
C	3.918130	-1.588004	-0.063698
C	-4.003095	1.974906	0.234990
C	3.848713	-0.382138	-0.751899
C	5.104394	-1.990501	0.537134
C	-3.168838	4.179411	0.536662
C	4.976809	0.423787	-0.821332
C	6.225382	-1.178543	0.450395
C	6.166928	0.035212	-0.221728
C	-1.702691	3.979181	0.843329
H	-3.013354	-0.979326	-1.734127
H	-3.514217	-2.152720	-0.504939
H	-5.364259	-0.699515	-1.091133
H	-4.937513	-0.446164	0.584346
H	-0.414159	0.279358	1.608386
H	-1.384503	-2.570083	-1.455966
H	1.914380	-0.498094	1.588493
H	0.942200	-3.307556	-1.495562
H	-4.335337	1.382343	-1.667277
H	2.931845	-0.067256	-1.233284
H	5.146813	-2.933422	1.067488
H	-3.760678	4.254260	1.449528
H	-3.315005	5.100309	-0.025051
H	4.920010	1.363333	-1.355273
H	7.146752	-1.495542	0.921134
H	7.040525	0.670300	-0.279968
H	-1.110776	3.922491	-0.069976
H	-1.340349	4.829897	1.421092
H	-1.520405	3.079282	1.429658

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	1.351370
O1	C6	1.416103
O2	C9	1.377257
O2	C14	1.370055
O3	C18	1.433152
O3	C15	1.337811
O4	C15	1.217840
N5	H31	1.009627
N5	C7	1.444248
N5	C15	1.346649
C6	H24	1.095328
C6	C7	1.513361
C6	H23	1.095810
C7	H26	1.088923
C7	H25	1.089941
C8	C11	1.389838
C8	C10	1.395901
C9	C12	1.390864
C9	C13	1.381422
C10	C12	1.380929
C10	H27	1.083019
C11	C13	1.391180
C11	H28	1.081235
C12	H29	1.082665
C13	H30	1.082511
C14	C17	1.389325
C14	C16	1.390163
C16	H32	1.082372
C16	C19	1.388141
C17	C20	1.386872
C17	H33	1.082670
C18	H34	1.090505
C18	C22	1.511199
C18	H35	1.088549
C19	H36	1.082158
C19	C21	1.388128
C20	H37	1.082130
C20	C21	1.388657
C21	H38	1.081619
C22	H41	1.089416
C22	H40	1.090330
C22	H39	1.089818

Solvation input


CPCM Dielectric	-0.04308314Eh
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	-1015.02070214	Eh
Nuclear Repulsion	1697.40310672	Eh
Electronic Energy	-2712.42380887	Eh
One Electron Energy	-4753.74952272	Eh
Two Electron Energy	2041.32571386	Eh
Potential Energy	-2025.65317844	Eh
Kinetic Energy	1010.63247630	Eh
Virial Ratio	2.00434206
Dispersion correction	-0.016876203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90079	3.48978	-0.41102
y	9.50254	-9.20515	0.29739
z	-1.37801	-0.60385	-1.98185
μ [Debye]			5.19990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02070214	Eh
Final Single Point Energy	-1015.03757835
CPCM Dielectric	-0.04308314	Eh
Nuclear Repulsion	1697.40310672	Eh
Dispersion correction	-0.016876203	Eh

Report data

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