Fenoxycarb_CONF100_gas

Title:	Fenoxycarb_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351514
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_CONF100_gas
O	-2.935083	-2.090009	0.123230
O	2.271758	-1.289372	-1.473600
O	-1.514058	2.168499	1.075132
O	-3.336536	2.050161	-0.256395
N	-2.981118	0.547806	1.403528
C	-3.998529	-1.183095	-0.068331
C	-4.147090	-0.249204	1.124019
C	-1.683044	-1.807353	-0.300498
C	0.972446	-1.455570	-1.069379
C	-0.679897	-2.634804	0.205683
C	-1.340657	-0.806821	-1.204251
C	0.637216	-2.460938	-0.173145
C	-0.014865	-0.635357	-1.579958
C	3.145596	-0.675708	-0.631528
C	-2.663061	1.628750	0.654577
C	2.757387	0.040055	0.495381
C	4.492953	-0.780341	-0.962513
C	-1.050311	3.333874	0.394464
C	3.728281	0.644118	1.283590
C	5.446115	-0.171029	-0.166406
C	5.072175	0.543805	0.964046
C	-0.296943	3.004657	-0.876216
H	-3.906501	-0.614108	-0.994721
H	-4.903408	-1.787833	-0.157189
H	-5.007936	0.400123	0.954078
H	-4.363398	-0.836834	2.016972
H	-0.947857	-3.421212	0.899161
H	-2.078031	-0.137183	-1.623631
H	1.407121	-3.108890	0.225994
H	0.246229	0.145142	-2.282639
H	-2.311507	0.214650	2.074574
H	1.712880	0.131384	0.763493
H	4.780463	-1.341094	-1.842302
H	-0.391245	3.825492	1.109952
H	-1.882945	4.007948	0.186929
H	3.420624	1.199906	2.159787
H	6.491838	-0.261050	-0.429910
H	5.820232	1.016435	1.585609
H	-0.948782	2.545875	-1.618198
H	0.103499	3.922248	-1.308723
H	0.540808	2.334934	-0.681010

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	1.351681
O1	C6	1.410711
O2	C14	1.359876
O2	C9	1.370849
O3	C15	1.337312
O3	C18	1.427049
O4	C15	1.208729
N5	C15	1.352970
N5	H31	1.004826
N5	C7	1.439736
C6	H23	1.091061
C6	H24	1.091975
C6	C7	1.521815
C7	H26	1.090625
C7	H25	1.091587
C8	C11	1.391065
C8	C10	1.395420
C9	C13	1.381385
C9	C12	1.387941
C10	H27	1.082198
C10	C12	1.381494
C11	H28	1.080747
C11	C13	1.388625
C12	H29	1.082547
C13	H30	1.082178
C14	C16	1.390305
C14	C17	1.391355
C16	H32	1.082229
C16	C19	1.388813
C17	H33	1.082190
C17	C20	1.383317
C18	H34	1.089945
C18	H35	1.091204
C18	C22	1.513465
C19	C21	1.384999
C19	H36	1.082254
C20	H37	1.082162
C20	C21	1.388791
C21	H38	1.081346
C22	H40	1.090591
C22	H41	1.090166
C22	H39	1.088996

Total SCF energy

	Value	Units
Total Energy	-1015.00198894	Eh
Nuclear Repulsion	1802.99411550	Eh
Electronic Energy	-2817.99610444	Eh
One Electron Energy	-4963.37969105	Eh
Two Electron Energy	2145.38358661	Eh
Potential Energy	-2025.69744882	Eh
Kinetic Energy	1010.69545988	Eh
Virial Ratio	2.00426096
Dispersion correction	-0.020994142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72982	1.56523	-0.16459
y	8.60998	-8.51677	0.09321
z	1.61190	-0.80182	0.81008
μ [Debye]			2.11444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00198894	Eh
Final Single Point Energy	-1015.02298309
Nuclear Repulsion	1802.9941155	Eh
Dispersion correction	-0.020994142	Eh

Report data

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