Fenoxycarb_CONF294_gas

Title:	Fenoxycarb_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351454
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_CONF294_gas
O	-1.811273	-0.943539	0.369802
O	3.178291	-2.785367	-1.017286
O	-5.022170	3.654982	-0.240468
O	-3.614545	2.980383	1.393532
N	-4.447044	1.523804	-0.134674
C	-2.348513	0.250287	-0.145727
C	-3.771447	0.362218	0.382234
C	-0.568633	-1.316953	0.003755
C	1.963704	-2.265982	-0.658191
C	0.269477	-0.566754	-0.815347
C	-0.123660	-2.544120	0.491438
C	1.529580	-1.046137	-1.146665
C	1.135582	-3.012024	0.168192
C	4.321440	-2.144981	-0.651165
C	-4.299621	2.747231	0.428393
C	4.386197	-1.221708	0.385556
C	5.469754	-2.483662	-1.358718
C	-5.008386	4.991912	0.257451
C	5.606021	-0.639733	0.701495
C	6.678997	-1.897768	-1.027000
C	6.755672	-0.968573	0.001446
C	-5.952367	5.182433	1.425645
H	-1.767150	1.121712	0.176411
H	-2.358289	0.236508	-1.243376
H	-4.340009	-0.522987	0.094437
H	-3.758802	0.399104	1.471635
H	-0.038780	0.391219	-1.210758
H	-0.776205	-3.126063	1.128951
H	2.172211	-0.460466	-1.791691
H	1.477219	-3.965687	0.548779
H	-5.027757	1.435953	-0.949954
H	3.500832	-0.957947	0.948617
H	5.404273	-3.206032	-2.161839
H	-5.319248	5.603341	-0.589525
H	-3.992909	5.285345	0.529281
H	5.651257	0.077367	1.510707
H	7.567767	-2.166159	-1.582931
H	7.701315	-0.509290	0.254806
H	-6.966846	4.877301	1.168896
H	-5.626874	4.620164	2.298939
H	-5.982446	6.237263	1.701177

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	1.348178
O1	C6	1.406989
O2	C9	1.368916
O2	C14	1.360488
O3	C15	1.339203
O3	C18	1.426708
O4	C15	1.206309
N5	C15	1.354825
N5	H31	1.004802
N5	C7	1.439759
C6	H23	1.095964
C6	H24	1.097779
C6	C7	1.521845
C7	H26	1.090099
C7	H25	1.090723
C8	C11	1.393476
C8	C10	1.391458
C9	C13	1.387542
C9	C12	1.383869
C10	C12	1.388322
C10	H27	1.081242
C11	C13	1.381706
C11	H28	1.082079
C12	H29	1.082610
C13	H30	1.082144
C14	C16	1.389754
C14	C17	1.390669
C16	C19	1.387978
C16	H32	1.081887
C17	C20	1.384044
C17	H33	1.082178
C18	H35	1.091416
C18	H34	1.089885
C18	C22	1.513960
C19	C21	1.385605
C19	H36	1.082175
C20	H37	1.082130
C20	C21	1.388158
C21	H38	1.081375
C22	H39	1.090043
C22	H40	1.088455
C22	H41	1.090637

Total SCF energy

	Value	Units
Total Energy	-1015.00394501	Eh
Nuclear Repulsion	1621.72421896	Eh
Electronic Energy	-2636.72816397	Eh
One Electron Energy	-4600.89337360	Eh
Two Electron Energy	1964.16520962	Eh
Potential Energy	-2025.69486581	Eh
Kinetic Energy	1010.69092080	Eh
Virial Ratio	2.00426740
Dispersion correction	-0.015631508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.93134	10.95706	-0.97428
y	14.21208	-13.66332	0.54876
z	2.77133	-3.42993	-0.65860
μ [Debye]			3.29857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00394501	Eh
Final Single Point Energy	-1015.01957652
Nuclear Repulsion	1621.72421896	Eh
Dispersion correction	-0.015631508	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License