Fenoxycarb_CONF90_gas

Title:	Fenoxycarb_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351427
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_CONF90_gas
O	-2.807904	-2.167732	0.480479
O	2.063289	-0.328736	-1.312660
O	-1.809352	1.965382	-0.660757
O	-2.725554	1.751156	1.393512
N	-3.489462	0.558610	-0.380393
C	-3.648991	-1.328394	1.247303
C	-4.364085	-0.291557	0.387164
C	-1.588422	-1.699451	0.108129
C	0.894285	-0.815124	-0.797462
C	-1.160697	-1.993378	-1.181598
C	-0.744589	-0.984592	0.953177
C	0.077746	-1.564260	-1.629392
C	0.483159	-0.533646	0.497486
C	3.208185	-0.401783	-0.577484
C	-2.671196	1.456111	0.223059
C	3.508925	-1.488815	0.235417
C	4.107612	0.648423	-0.704839
C	-0.824293	2.871646	-0.171267
C	4.714061	-1.511622	0.920686
C	5.312108	0.607410	-0.020614
C	5.620474	-0.468613	0.798650
C	-1.347910	4.287124	-0.055019
H	-4.393573	-1.981846	1.705207
H	-3.112262	-0.835209	2.060156
H	-5.026060	-0.794582	-0.318451
H	-4.996150	0.316891	1.037289
H	-1.805593	-2.567765	-1.834528
H	-1.033439	-0.753615	1.969094
H	0.404356	-1.792449	-2.635520
H	1.117549	0.039745	1.161706
H	-3.247088	0.269804	-1.312693
H	2.813152	-2.312366	0.332099
H	3.859908	1.486102	-1.343653
H	-0.015578	2.816697	-0.899929
H	-0.432928	2.523767	0.786313
H	4.946547	-2.359666	1.551400
H	6.010030	1.427778	-0.125407
H	6.558726	-0.495343	1.335790
H	-1.749527	4.640648	-1.004659
H	-2.124939	4.363431	0.703422
H	-0.534581	4.955014	0.231587

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	1.414190
O1	C8	1.358333
O2	C14	1.362573
O2	C9	1.366957
O3	C18	1.425221
O3	C15	1.335389
O4	C15	1.208291
N5	H31	1.005653
N5	C15	1.356179
N5	C7	1.441143
C6	H24	1.091806
C6	H23	1.091365
C6	C7	1.525198
C7	H25	1.090476
C7	H26	1.091960
C8	C11	1.391827
C8	C10	1.390229
C9	C13	1.387496
C9	C12	1.385658
C10	H27	1.082649
C10	C12	1.385064
C11	C13	1.385053
C11	H28	1.081144
C12	H29	1.082145
C13	H30	1.082782
C14	C17	1.388568
C14	C16	1.390285
C16	H32	1.082443
C16	C19	1.386530
C17	H33	1.082195
C17	C20	1.385878
C18	C22	1.513693
C18	H34	1.089948
C18	H35	1.091396
C19	C21	1.387208
C19	H36	1.082141
C20	H37	1.082165
C20	C21	1.387122
C21	H38	1.081458
C22	H40	1.088499
C22	H39	1.089996
C22	H41	1.090745

Total SCF energy

	Value	Units
Total Energy	-1014.99977384	Eh
Nuclear Repulsion	1805.72228914	Eh
Electronic Energy	-2820.72206297	Eh
One Electron Energy	-4969.07341339	Eh
Two Electron Energy	2148.35135042	Eh
Potential Energy	-2025.69916362	Eh
Kinetic Energy	1010.69938978	Eh
Virial Ratio	2.00425486
Dispersion correction	-0.020989595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86116	2.77398	-0.08717
y	8.54555	-8.59638	-0.05083
z	3.22642	-3.44653	-0.22012
μ [Debye]			0.61549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99977384	Eh
Final Single Point Energy	-1015.02076343
Nuclear Repulsion	1805.72228914	Eh
Dispersion correction	-0.020989595	Eh

Report data

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