Fenoxycarb_CONF94_water

Title:	Fenoxycarb_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351140
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_CONF94_water
O	-2.736548	-1.993821	-0.544909
O	2.380548	-0.868074	1.174446
O	-1.973495	2.557246	-0.327106
O	-3.887586	1.969026	0.719676
N	-3.190020	0.911459	-1.163985
C	-3.900620	-1.271509	-0.172599
C	-4.190484	-0.130012	-1.129904
C	-1.506690	-1.634636	-0.097843
C	1.116579	-1.110636	0.689861
C	-0.433367	-2.268356	-0.724472
C	-1.250257	-0.737827	0.934115
C	0.868889	-2.019435	-0.331260
C	0.059305	-0.473351	1.314166
C	3.435466	-0.689234	0.320638
C	-3.076117	1.818110	-0.177836
C	4.682881	-1.076598	0.794622
C	3.307781	-0.103788	-0.933751
C	-1.730717	3.611721	0.614742
C	5.807828	-0.874482	0.009695
C	4.442344	0.081362	-1.712389
C	5.694087	-0.300878	-1.249875
C	-1.089373	3.115854	1.889850
H	-4.724346	-1.983649	-0.235633
H	-3.858613	-0.930042	0.863260
H	-4.284012	-0.522650	-2.141492
H	-5.160924	0.295257	-0.872400
H	-0.624946	-2.974376	-1.522624
H	-2.043041	-0.231901	1.467028
H	1.680658	-2.538599	-0.824756
H	0.248712	0.228928	2.116030
H	-2.401276	0.782536	-1.779419
H	4.768734	-1.527010	1.775489
H	2.341776	0.210930	-1.307089
H	-2.652915	4.156817	0.819710
H	-1.057292	4.290439	0.093637
H	6.777145	-1.174696	0.385646
H	4.341361	0.534345	-2.690002
H	6.572229	-0.150919	-1.863381
H	-0.155422	2.591246	1.687772
H	-0.856344	3.972842	2.522753
H	-1.745390	2.455879	2.456356

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	C6	1.419652
O1	C8	1.356994
O2	C14	1.368877
O2	C9	1.375237
O3	C18	1.434551
O3	C15	1.335806
O4	C15	1.219338
N5	H31	1.008711
N5	C15	1.344425
N5	C7	1.444559
C6	H24	1.091498
C6	C7	1.517718
C6	H23	1.090707
C7	H25	1.089138
C7	H26	1.090374
C8	C11	1.391029
C8	C10	1.395094
C9	C12	1.389228
C9	C13	1.383372
C10	C12	1.382913
C10	H27	1.082688
C11	H28	1.080955
C11	C13	1.389006
C12	H29	1.082607
C13	H30	1.082616
C14	C17	1.390159
C14	C16	1.389516
C16	H32	1.082747
C16	C19	1.386531
C17	C20	1.388449
C17	H33	1.082402
C18	C22	1.510995
C18	H34	1.090684
C18	H35	1.088903
C19	H36	1.082147
C19	C21	1.388695
C20	C21	1.388124
C20	H37	1.082182
C21	H38	1.081670
C22	H40	1.090549
C22	H41	1.089428
C22	H39	1.090098

Solvation input


CPCM Dielectric	-0.03515804Eh
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	-1015.01785995	Eh
Nuclear Repulsion	1766.49514177	Eh
Electronic Energy	-2781.51300172	Eh
One Electron Energy	-4891.12206447	Eh
Two Electron Energy	2109.60906275	Eh
Potential Energy	-2025.63873361	Eh
Kinetic Energy	1010.62087366	Eh
Virial Ratio	2.00435078
Dispersion correction	-0.019819729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76696	3.09236	0.32540
y	7.16317	-7.04095	0.12222
z	0.81408	-1.99572	-1.18164
μ [Debye]			3.13074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01785995	Eh
Final Single Point Energy	-1015.03767968
CPCM Dielectric	-0.03515804	Eh
Nuclear Repulsion	1766.49514177	Eh
Dispersion correction	-0.019819729	Eh

Report data

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