Fenoxycarb_CONF187_water

Title:	Fenoxycarb_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351255
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_CONF187_water
O	-1.933596	-0.757406	0.638994
O	3.097153	-2.583041	-0.664149
O	-3.683380	3.445025	0.537032
O	-4.645190	2.254442	-1.123043
N	-3.991904	1.271686	0.819743
C	-2.975738	-0.678741	-0.319513
C	-4.184660	-0.088577	0.371369
C	-0.716875	-1.202214	0.251650
C	1.854372	-2.082891	-0.343606
C	0.258137	-1.268354	1.248665
C	-0.393986	-1.590246	-1.043576
C	1.533120	-1.711683	0.957581
C	0.896620	-2.018968	-1.337282
C	4.218064	-1.889336	-0.291230
C	-4.142813	2.316982	-0.014601
C	5.363973	-2.639099	-0.056249
C	4.247127	-0.503560	-0.186719
C	-3.906857	4.676039	-0.164164
C	6.543772	-1.996400	0.287697
C	5.433722	0.124116	0.167405
C	6.584376	-0.613650	0.408603
C	-5.300852	5.214085	0.059997
H	-2.679613	-0.051613	-1.167367
H	-3.224615	-1.673161	-0.705119
H	-5.030469	-0.130831	-0.312539
H	-4.454106	-0.697586	1.234224
H	0.007616	-0.976231	2.260706
H	-1.122076	-1.561805	-1.842604
H	2.271416	-1.767945	1.747694
H	1.144261	-2.312228	-2.349522
H	-3.437194	1.411015	1.651217
H	5.329608	-3.717696	-0.143008
H	3.361756	0.088526	-0.379320
H	-3.693451	4.553376	-1.226544
H	-3.164557	5.360849	0.242567
H	7.433226	-2.584711	0.471491
H	5.453520	1.202885	0.250678
H	7.503878	-0.116016	0.685832
H	-5.394627	6.180336	-0.436401
H	-6.067601	4.556780	-0.349200
H	-5.502704	5.364800	1.120557

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	1.352146
O1	C6	1.418092
O2	C9	1.377462
O2	C14	1.369940
O3	C15	1.337108
O3	C18	1.434229
O4	C15	1.218580
N5	C7	1.445168
N5	H31	1.009190
N5	C15	1.345937
C6	C7	1.512317
C6	H23	1.095370
C6	H24	1.095218
C7	H26	1.089960
C7	H25	1.088535
C8	C10	1.396088
C8	C11	1.390121
C9	C12	1.390714
C9	C13	1.381581
C10	C12	1.380888
C10	H27	1.082739
C11	C13	1.391305
C11	H28	1.081374
C12	H29	1.082832
C13	H30	1.082570
C14	C16	1.389413
C14	C17	1.390015
C16	H32	1.082626
C16	C19	1.386826
C17	C20	1.388304
C17	H33	1.082378
C18	H34	1.090523
C18	C22	1.510948
C18	H35	1.088763
C19	H36	1.082136
C19	C21	1.388620
C20	H37	1.082159
C20	C21	1.387977
C21	H38	1.081656
C22	H41	1.090067
C22	H39	1.090342
C22	H40	1.089677

Solvation input


CPCM Dielectric	-0.03522390Eh
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	-1015.02151126	Eh
Nuclear Repulsion	1645.22794692	Eh
Electronic Energy	-2660.24945818	Eh
One Electron Energy	-4648.68868069	Eh
Two Electron Energy	1988.43922251	Eh
Potential Energy	-2025.64176414	Eh
Kinetic Energy	1010.62025288	Eh
Virial Ratio	2.00435501
Dispersion correction	-0.015905049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.81610	10.85464	0.03854
y	12.51969	-12.05613	0.46356
z	0.55883	0.37395	0.93277
μ [Debye]			2.64937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02151126	Eh
Final Single Point Energy	-1015.03741631
CPCM Dielectric	-0.0352239	Eh
Nuclear Repulsion	1645.22794692	Eh
Dispersion correction	-0.015905049	Eh

Report data

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