Fenoxycarb_CONF18_water

Title:	Fenoxycarb_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351258
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_CONF18_water
O	-3.272791	-1.749054	0.045853
O	2.142180	-1.452544	1.054023
O	-1.077540	1.862041	-0.241816
O	-2.973433	1.545153	0.940879
N	-2.797493	0.895123	-1.233826
C	-3.845285	-1.355470	-1.193795
C	-4.032133	0.147272	-1.294395
C	-1.923567	-1.669645	0.217035
C	0.800925	-1.503722	0.745959
C	-1.472011	-1.333197	1.489122
C	-0.996262	-1.950950	-0.783540
C	-0.113802	-1.243485	1.752053
C	0.361070	-1.871070	-0.516873
C	2.977455	-0.640736	0.336566
C	-2.332078	1.429457	-0.088618
C	4.337425	-0.907363	0.454419
C	2.534946	0.419212	-0.445392
C	-0.420581	2.496759	0.865767
C	5.253349	-0.111288	-0.214548
C	3.466266	1.203329	-1.114114
C	4.824903	0.946062	-1.007080
C	0.536277	3.531156	0.329873
H	-3.272422	-1.729694	-2.045452
H	-4.825986	-1.830535	-1.238679
H	-4.527733	0.354918	-2.244117
H	-4.699308	0.500309	-0.510644
H	-2.186876	-1.126341	2.274778
H	-1.308226	-2.240670	-1.777551
H	0.228057	-0.966428	2.741009
H	1.070215	-2.098063	-1.302944
H	-2.129106	0.733588	-1.974143
H	4.672415	-1.733611	1.068462
H	1.481465	0.643308	-0.545165
H	0.108501	1.730619	1.436719
H	-1.149123	2.964175	1.526937
H	6.309665	-0.325266	-0.118216
H	3.115794	2.027712	-1.721590
H	5.541607	1.562167	-1.532700
H	1.062164	3.992807	1.165906
H	1.285169	3.101093	-0.334974
H	0.008637	4.318981	-0.207516

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	1.362356
O1	C6	1.421051
O2	C9	1.377130
O2	C14	1.368014
O3	C18	1.435689
O3	C15	1.335838
O4	C15	1.218436
N5	C7	1.444744
N5	H31	1.010398
N5	C15	1.346709
C6	C7	1.517651
C6	H23	1.092490
C6	H24	1.090631
C7	H26	1.088128
C7	H25	1.091196
C8	C10	1.391153
C8	C11	1.392903
C9	C13	1.386781
C9	C12	1.384440
C10	C12	1.386331
C10	H27	1.082163
C11	H28	1.081350
C11	C13	1.385584
C12	H29	1.082433
C13	H30	1.082737
C14	C17	1.389519
C14	C16	1.390862
C16	H32	1.082568
C16	C19	1.385702
C17	H33	1.081663
C17	C20	1.389023
C18	H35	1.089218
C18	C22	1.507560
C18	H34	1.092192
C19	H36	1.082067
C19	C21	1.389123
C20	C21	1.386916
C20	H37	1.082342
C21	H38	1.081446
C22	H41	1.089890
C22	H39	1.090243
C22	H40	1.089869

Solvation input


CPCM Dielectric	-0.04151274Eh
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	-1015.01711991	Eh
Nuclear Repulsion	1842.85238925	Eh
Electronic Energy	-2857.86950916	Eh
One Electron Energy	-5044.11119805	Eh
Two Electron Energy	2186.24168889	Eh
Potential Energy	-2025.64978488	Eh
Kinetic Energy	1010.63266497	Eh
Virial Ratio	2.00433833
Dispersion correction	-0.022543062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.74534	-0.41059	0.33475
y	9.46657	-9.25023	0.21634
z	-5.01966	2.67240	-2.34726
μ [Debye]			6.05165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01711991	Eh
Final Single Point Energy	-1015.03966297
CPCM Dielectric	-0.04151274	Eh
Nuclear Repulsion	1842.85238925	Eh
Dispersion correction	-0.022543062	Eh

Report data

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