Fenoxycarb_CONF284_water

Title:	Fenoxycarb_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351212
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_CONF284_water
O	-1.944088	-0.065453	-0.717987
O	3.363714	-0.163897	0.741828
O	-4.827862	1.982019	1.205736
O	-4.293362	2.038829	-0.985308
N	-4.676947	0.074914	0.100522
C	-2.753210	-1.228221	-0.723866
C	-4.188117	-0.798993	-0.939738
C	-0.640793	-0.176936	-0.374997
C	2.052932	-0.206840	0.325233
C	0.015829	-1.385885	-0.165381
C	0.064893	1.016393	-0.230895
C	1.357909	-1.397197	0.192803
C	1.405970	1.001339	0.106736
C	4.294026	-0.993087	0.173577
C	-4.561576	1.413915	0.025012
C	4.232556	-1.400565	-1.153903
C	5.356137	-1.379695	0.981668
C	-4.751461	3.411042	1.297996
C	5.240627	-2.208662	-1.661851
C	6.361074	-2.178355	0.456323
C	6.306406	-2.602709	-0.864519
C	-3.330101	3.907534	1.430393
H	-2.454676	-1.913088	-1.524466
H	-2.663765	-1.763275	0.227788
H	-4.304417	-0.313600	-1.906691
H	-4.804411	-1.696602	-0.965184
H	-0.496114	-2.332646	-0.268683
H	-0.442341	1.960115	-0.388563
H	1.847126	-2.347101	0.367514
H	1.945952	1.933204	0.215221
H	-4.793847	-0.331477	1.016955
H	3.414881	-1.093967	-1.793323
H	5.395143	-1.053050	2.013200
H	-5.320840	3.655446	2.193110
H	-5.257907	3.874738	0.450658
H	5.189613	-2.526765	-2.694911
H	7.186523	-2.476028	1.089676
H	7.087607	-3.232008	-1.269148
H	-2.828483	3.452941	2.284244
H	-2.737379	3.714658	0.537361
H	-3.344938	4.985808	1.591393

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	1.352275
O1	C6	1.416595
O2	C14	1.369652
O2	C9	1.376061
O3	C15	1.337071
O3	C18	1.434035
O4	C15	1.217868
N5	C15	1.346082
N5	H31	1.009291
N5	C7	1.443887
C6	C7	1.513207
C6	H23	1.095046
C6	H24	1.095412
C7	H25	1.088177
C7	H26	1.089113
C8	C11	1.393841
C8	C10	1.391635
C9	C13	1.387803
C9	C12	1.384754
C10	H27	1.081255
C10	C12	1.389101
C11	C13	1.383007
C11	H28	1.082939
C12	H29	1.082670
C13	H30	1.082461
C14	C17	1.389445
C14	C16	1.389971
C16	C19	1.388250
C16	H32	1.082337
C17	H33	1.082717
C17	C20	1.386991
C18	C22	1.511389
C18	H34	1.088648
C18	H35	1.090634
C19	C21	1.388127
C19	H36	1.082130
C20	H37	1.082179
C20	C21	1.388412
C21	H38	1.081673
C22	H39	1.089650
C22	H41	1.090328
C22	H40	1.089049

Solvation input


CPCM Dielectric	-0.04282929Eh
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	-1015.02066101	Eh
Nuclear Repulsion	1683.07848446	Eh
Electronic Energy	-2698.09914547	Eh
One Electron Energy	-4725.06615054	Eh
Two Electron Energy	2026.96700507	Eh
Potential Energy	-2025.65567888	Eh
Kinetic Energy	1010.63501786	Eh
Virial Ratio	2.00433949
Dispersion correction	-0.016756132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.15868	6.60971	-0.54898
y	2.29927	-4.15549	-1.85621
z	1.52411	-0.68240	0.84171
μ [Debye]			5.36517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02066101	Eh
Final Single Point Energy	-1015.03741714
CPCM Dielectric	-0.04282929	Eh
Nuclear Repulsion	1683.07848446	Eh
Dispersion correction	-0.016756132	Eh

Report data

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