Fenoxycarb_CONF338_water

Title:	Fenoxycarb_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351183
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_CONF338_water
O	-1.849621	-1.013336	0.015170
O	3.363900	-2.623860	0.757899
O	-4.900857	3.736500	-0.271141
O	-4.559708	2.333692	1.462690
N	-4.208682	1.682818	-0.688420
C	-2.214917	0.340226	-0.188315
C	-3.720409	0.359198	-0.394579
C	-0.540746	-1.323726	0.171330
C	2.094424	-2.156265	0.510166
C	-0.237663	-2.679279	0.289842
C	0.488584	-0.389081	0.222385
C	1.071823	-3.093460	0.449591
C	1.802428	-0.807024	0.400315
C	4.441691	-2.121982	0.079264
C	-4.548388	2.565870	0.266051
C	4.373362	-1.685778	-1.238662
C	5.652722	-2.121327	0.760601
C	-5.369390	4.765759	0.610737
C	5.529831	-1.239696	-1.864159
C	6.800744	-1.682235	0.118586
C	6.745584	-1.233138	-1.194114
C	-5.788287	5.936603	-0.242091
H	-1.941443	0.955368	0.675911
H	-1.710531	0.749143	-1.070446
H	-3.984500	-0.288251	-1.230308
H	-4.228270	-0.031385	0.486713
H	-1.033779	-3.411959	0.249852
H	0.294887	0.671388	0.137399
H	1.297389	-4.148550	0.537488
H	2.587041	-0.063074	0.454342
H	-4.163927	2.001010	-1.644245
H	3.437208	-1.693819	-1.781662
H	5.693318	-2.469487	1.784908
H	-4.573814	5.054071	1.300852
H	-6.212434	4.397948	1.198887
H	5.474891	-0.898652	-2.889687
H	7.741419	-1.687279	0.653487
H	7.641058	-0.884228	-1.690531
H	-6.145592	6.738809	0.403021
H	-4.956697	6.326774	-0.829298
H	-6.598720	5.669472	-0.920358

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	1.354209
O1	C6	1.416678
O2	C9	1.375349
O2	C14	1.368963
O3	C15	1.335359
O3	C18	1.434087
O4	C15	1.219008
N5	H31	1.008390
N5	C7	1.441084
N5	C15	1.343948
C6	H23	1.095479
C6	H24	1.095342
C6	C7	1.519675
C7	H25	1.089668
C7	H26	1.089566
C8	C11	1.391290
C8	C10	1.394069
C9	C12	1.388422
C9	C13	1.384839
C10	C12	1.382686
C10	H27	1.082691
C11	C13	1.390152
C11	H28	1.081358
C12	H29	1.082507
C13	H30	1.082589
C14	C16	1.389918
C14	C17	1.389538
C16	C19	1.388401
C16	H32	1.082265
C17	H33	1.082621
C17	C20	1.386701
C18	H34	1.091936
C18	H35	1.091755
C18	C22	1.507868
C19	C21	1.388185
C19	H36	1.082145
C20	C21	1.388493
C20	H37	1.082134
C21	H38	1.081685
C22	H40	1.090224
C22	H41	1.090049
C22	H39	1.089665

Solvation input


CPCM Dielectric	-0.03853145Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02048662	Eh
Nuclear Repulsion	1609.09603505	Eh
Electronic Energy	-2624.11652166	Eh
One Electron Energy	-4576.30800139	Eh
Two Electron Energy	1952.19147972	Eh
Potential Energy	-2025.62693535	Eh
Kinetic Energy	1010.60644873	Eh
Virial Ratio	2.00436771
Dispersion correction	-0.015195790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.91459	10.80295	-0.11163
y	15.93699	-14.54876	1.38823
z	-4.04782	2.09931	-1.94851
μ [Debye]			6.08777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02048662	Eh
Final Single Point Energy	-1015.03568241
CPCM Dielectric	-0.03853145	Eh
Nuclear Repulsion	1609.09603505	Eh
Dispersion correction	-0.015195790	Eh

Report data

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