Fenoxycarb_CONF316_gas

Title:	Fenoxycarb_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351451
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_CONF316_gas
O	-1.962635	-1.074066	0.590965
O	3.173108	-2.871877	-0.204922
O	-5.130172	3.418744	-0.645809
O	-3.742490	2.932094	1.069994
N	-4.580198	1.309818	-0.277638
C	-2.491767	0.036536	-0.091196
C	-3.924572	0.214535	0.388480
C	-0.687007	-1.442405	0.351605
C	1.920120	-2.356593	-0.013252
C	-0.207828	-2.526400	1.084426
C	0.153640	-0.820202	-0.565702
C	1.087310	-2.975018	0.909206
C	1.450000	-1.282584	-0.749388
C	4.256321	-2.048613	-0.153086
C	-4.421518	2.591215	0.132832
C	5.357754	-2.418172	-0.915137
C	4.307069	-0.911371	0.645181
C	-5.055130	4.812624	-0.350555
C	6.509487	-1.649507	-0.876064
C	5.465266	-0.148512	0.668005
C	6.569475	-0.507813	-0.089814
C	-3.794448	5.455722	-0.888807
H	-1.916893	0.944893	0.122309
H	-2.480163	-0.123272	-1.177293
H	-4.493532	-0.695923	0.196338
H	-3.933846	0.380481	1.465900
H	-0.860232	-3.009041	1.800099
H	-0.179626	0.023936	-1.153440
H	1.455632	-3.814706	1.483765
H	2.090739	-0.795727	-1.473456
H	-5.155151	1.128831	-1.081049
H	5.303717	-3.307308	-1.529572
H	3.456196	-0.621661	1.247745
H	-5.144311	4.977837	0.724544
H	-5.935581	5.240451	-0.829694
H	7.363381	-1.943800	-1.472078
H	5.501003	0.735426	1.291262
H	7.468113	0.093309	-0.065787
H	-3.838218	6.533138	-0.725529
H	-2.906193	5.080104	-0.384444
H	-3.688934	5.287044	-1.960600

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	1.349146
O1	C6	1.406684
O2	C14	1.361544
O2	C9	1.368296
O3	C15	1.339133
O3	C18	1.426782
O4	C15	1.206462
N5	C15	1.354859
N5	H31	1.004389
N5	C7	1.439862
C6	H23	1.095982
C6	H24	1.097852
C6	C7	1.521415
C7	H25	1.090673
C7	H26	1.090164
C8	C10	1.393443
C8	C11	1.391142
C9	C13	1.384343
C9	C12	1.388147
C10	C12	1.381790
C10	H27	1.082017
C11	C13	1.388556
C11	H28	1.081236
C12	H29	1.082061
C13	H30	1.082521
C14	C16	1.389406
C14	C17	1.390369
C16	C19	1.385230
C16	H32	1.082134
C17	C20	1.387045
C17	H33	1.082128
C18	H34	1.091369
C18	C22	1.514137
C18	H35	1.089864
C19	H36	1.082116
C19	C21	1.387535
C20	H37	1.082161
C20	C21	1.386602
C21	H38	1.081423
C22	H41	1.090104
C22	H39	1.090597
C22	H40	1.088333

Total SCF energy

	Value	Units
Total Energy	-1015.00364466	Eh
Nuclear Repulsion	1630.95650789	Eh
Electronic Energy	-2645.96015256	Eh
One Electron Energy	-4619.37219585	Eh
Two Electron Energy	1973.41204329	Eh
Potential Energy	-2025.69068423	Eh
Kinetic Energy	1010.68703957	Eh
Virial Ratio	2.00427096
Dispersion correction	-0.015698217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.74699	6.93768	-0.80930
y	15.08451	-14.58437	0.50014
z	-3.25485	2.37714	-0.87771
μ [Debye]			3.29012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00364466	Eh
Final Single Point Energy	-1015.01934288
Nuclear Repulsion	1630.95650789	Eh
Dispersion correction	-0.015698217	Eh

Report data

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