Fenoxycarb_CONF27_water

Title:	Fenoxycarb_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351217
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_CONF27_water
O	-2.740321	-1.683398	-0.226297
O	2.418809	0.036785	0.645381
O	-3.459592	2.126415	1.239922
O	-1.928479	2.043320	-0.413530
N	-3.891449	0.893124	-0.541871
C	-3.461646	-1.383286	-1.408485
C	-3.569102	0.107915	-1.707859
C	-1.453363	-1.269238	-0.097729
C	1.160489	-0.442600	0.362821
C	-0.598647	-1.025387	-1.167811
C	-0.986317	-1.102654	1.202784
C	0.701710	-0.599062	-0.936553
C	0.319247	-0.705042	1.433224
C	3.505341	-0.459700	-0.024895
C	-2.998906	1.702166	0.058721
C	4.556125	0.420738	-0.247488
C	3.597532	-1.786730	-0.427599
C	-2.660596	3.060223	1.979899
C	5.704243	-0.029942	-0.882213
C	4.748876	-2.220036	-1.070199
C	5.804279	-1.348820	-1.304173
C	-1.524267	2.399978	2.726295
H	-3.048940	-1.897618	-2.282488
H	-4.454771	-1.796978	-1.232834
H	-2.654843	0.498438	-2.146795
H	-4.345422	0.225293	-2.466677
H	-0.926815	-1.150501	-2.191188
H	-1.648397	-1.289317	2.038851
H	1.346175	-0.391713	-1.781440
H	0.674942	-0.578727	2.447830
H	-4.715794	0.633262	-0.019946
H	4.472901	1.450917	0.075034
H	2.788218	-2.481869	-0.245062
H	-3.359561	3.513387	2.681202
H	-2.296432	3.850766	1.321950
H	6.519936	0.659992	-1.054107
H	4.818838	-3.253356	-1.383852
H	6.697875	-1.695915	-1.805144
H	-1.043650	3.143618	3.363147
H	-1.883551	1.596405	3.369972
H	-0.765080	1.996494	2.058125

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	1.358057
O1	C6	1.417020
O2	C14	1.369788
O2	C9	1.375870
O3	C18	1.434558
O3	C15	1.336957
O4	C15	1.218696
N5	C15	1.346066
N5	H31	1.009692
N5	C7	1.442217
C6	H24	1.090088
C6	H23	1.094872
C6	C7	1.524747
C7	H26	1.091904
C7	H25	1.086758
C8	C11	1.391839
C8	C10	1.391071
C9	C12	1.386842
C9	C13	1.386480
C10	H27	1.081965
C10	C12	1.387862
C11	C13	1.384086
C11	H28	1.082682
C12	H29	1.082665
C13	H30	1.082543
C14	C16	1.388836
C14	C17	1.389848
C16	C19	1.387142
C16	H32	1.082689
C17	C20	1.387906
C17	H33	1.082371
C18	C22	1.511382
C18	H34	1.088915
C18	H35	1.091087
C19	H36	1.082087
C19	C21	1.388343
C20	H37	1.082138
C20	C21	1.388394
C21	H38	1.081647
C22	H39	1.090676
C22	H40	1.090475
C22	H41	1.088860

Solvation input


CPCM Dielectric	-0.04217637Eh
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	-1015.01690490	Eh
Nuclear Repulsion	1781.19264487	Eh
Electronic Energy	-2796.20954977	Eh
One Electron Energy	-4922.06873359	Eh
Two Electron Energy	2125.85918382	Eh
Potential Energy	-2025.64506732	Eh
Kinetic Energy	1010.62816242	Eh
Virial Ratio	2.00434259
Dispersion correction	-0.020265016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.96519	2.47601	-1.48917
y	2.90484	-3.58975	-0.68491
z	1.01642	-1.54927	-0.53285
μ [Debye]			4.38094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0169049	Eh
Final Single Point Energy	-1015.03716991
CPCM Dielectric	-0.04217637	Eh
Nuclear Repulsion	1781.19264487	Eh
Dispersion correction	-0.020265016	Eh

Report data

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