Fenoxycarb_CONF279_gas

Title:	Fenoxycarb_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351457
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_CONF279_gas
O	-1.389555	-0.295337	-0.734502
O	3.563121	-2.002134	0.943797
O	-5.854379	2.589136	1.219211
O	-4.172833	3.213995	-0.155113
N	-4.644018	1.026776	0.234295
C	-2.284573	0.349349	0.138794
C	-3.605963	0.486514	-0.603976
C	-0.174680	-0.663505	-0.276224
C	2.357057	-1.537719	0.496369
C	0.342398	-0.306873	0.962812
C	0.591136	-1.459919	-1.127239
C	1.608875	-0.738959	1.339752
C	1.842257	-1.899170	-0.745012
C	4.644737	-1.974652	0.116132
C	-4.831759	2.360069	0.384782
C	5.553201	-3.018757	0.231161
C	4.877670	-0.938001	-0.780555
C	-6.216685	3.949691	1.448039
C	6.696993	-3.022954	-0.551068
C	6.022876	-0.960075	-1.562298
C	6.936340	-1.998309	-1.455083
C	-7.107614	4.496371	0.353014
H	-2.430597	-0.238345	1.054668
H	-1.919829	1.341390	0.429926
H	-3.474856	1.123722	-1.478334
H	-3.925424	-0.493458	-0.961751
H	-0.215837	0.316215	1.648043
H	0.186157	-1.742911	-2.090033
H	2.010579	-0.456786	2.304041
H	2.414823	-2.529824	-1.412999
H	-5.236008	0.398535	0.748366
H	5.358126	-3.817624	0.934431
H	4.176111	-0.118405	-0.868040
H	-5.324209	4.566598	1.564434
H	-6.744348	3.938424	2.401738
H	7.401052	-3.839223	-0.456577
H	6.202240	-0.151388	-2.258566
H	7.827336	-2.007163	-2.067970
H	-7.436080	5.502287	0.617129
H	-6.579678	4.558152	-0.597063
H	-7.997062	3.880295	0.221104

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	1.349625
O1	C6	1.406884
O2	C14	1.362233
O2	C9	1.367649
O3	C15	1.339588
O3	C18	1.426442
O4	C15	1.206176
N5	C15	1.354830
N5	H31	1.004693
N5	C7	1.439493
C6	C7	1.522036
C6	H24	1.096331
C6	H23	1.097967
C7	H25	1.089828
C7	H26	1.091056
C8	C10	1.389160
C8	C11	1.394624
C9	C12	1.381698
C9	C13	1.391651
C10	C12	1.390232
C10	H27	1.081391
C11	H28	1.082157
C11	C13	1.379979
C12	H29	1.082054
C13	H30	1.082480
C14	C16	1.388774
C14	C17	1.390306
C16	H32	1.082050
C16	C19	1.385698
C17	C20	1.386761
C17	H33	1.082394
C18	H35	1.089999
C18	H34	1.091162
C18	C22	1.513834
C19	H36	1.082092
C19	C21	1.387237
C20	H37	1.082098
C20	C21	1.387026
C21	H38	1.081472
C22	H39	1.090648
C22	H40	1.088660
C22	H41	1.089985

Total SCF energy

	Value	Units
Total Energy	-1015.00363999	Eh
Nuclear Repulsion	1612.25720751	Eh
Electronic Energy	-2627.26084750	Eh
One Electron Energy	-4581.97805697	Eh
Two Electron Energy	1954.71720947	Eh
Potential Energy	-2025.68939977	Eh
Kinetic Energy	1010.68575978	Eh
Virial Ratio	2.00427223
Dispersion correction	-0.015568602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.91877	13.98834	-0.93043
y	9.76338	-10.03371	-0.27033
z	-0.45640	0.79074	0.33434
μ [Debye]			2.60526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00363999	Eh
Final Single Point Energy	-1015.01920859
Nuclear Repulsion	1612.25720751	Eh
Dispersion correction	-0.015568602	Eh

Report data

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